data_1pnh_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 1pnh _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.293 -1.003 . . . . 1.0 108.293 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.169 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.41 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.404 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.169 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.421 ' N ' HD13 ' A' ' 17' ' ' LEU . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 108.196 -1.039 . . . . 1.0 108.196 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.51 ' O ' ' CG ' ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 1.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.51 ' CG ' ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.411 ' C ' ' SG ' ' A' ' 8' ' ' CYS . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.429 HG13 ' CB ' ' A' ' 27' ' ' GLU . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.429 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.423 ' N ' HD13 ' A' ' 17' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.379 -0.971 . . . . 1.0 108.379 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.415 HD22 ' NE2' ' A' ' 9' ' ' GLN . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.184 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.415 ' NE2' HD22 ' A' ' 5' ' ' LEU . 13.4 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.419 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.467 ' CD1' ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.184 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.421 ' N ' HD13 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.51 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.404 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.415 HD13 ' N ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.466 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.51 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.502 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.415 ' N ' HD13 ' A' ' 17' ' ' LEU . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 108.295 -1.002 . . . . 1.0 108.295 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.288 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.471 HD13 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.441 ' CE ' ' HG3' ' A' ' 27' ' ' GLU . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.407 HD11 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.288 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.471 ' CB ' HD13 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.416 ' N ' HD13 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.324 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.223 0 N-CA-C 108.279 -1.008 . . . . 1.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.409 ' HA ' ' O ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.471 ' HB3' ' CD2' ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.471 ' CD2' ' HB3' ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.324 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.471 ' CB ' HD12 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.418 ' N ' HD13 ' A' ' 17' ' ' LEU . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.386 -0.968 . . . . 1.0 108.386 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.447 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.472 ' CG ' ' HB3' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.47 ' HE3' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.47 ' CD1' ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 22' ' ' ILE . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.447 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HB3' ' CG ' ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.414 ' N ' HD13 ' A' ' 17' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.292 -1.003 . . . . 1.0 108.292 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.462 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.462 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.198 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 51.7 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.487 ' CG ' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.456 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.198 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.52 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.52 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.258 -1.016 . . . . 1.0 108.258 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.441 HD13 ' CB ' ' A' ' 28' ' ' CYS . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.451 ' CE ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.426 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' CE ' ' A' ' 20' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.505 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.505 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.26 -1.015 . . . . 1.0 108.26 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.422 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.424 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.4 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.424 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.467 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.471 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.471 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.481 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.41 ' N ' HD13 ' A' ' 17' ' ' LEU . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.467 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.45 -0.428 0 N-CA-C 108.368 -0.975 . . . . 1.0 108.368 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.453 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.415 HD21 ' N ' ' A' ' 5' ' ' LEU . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.453 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.254 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.509 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.407 ' N ' HD13 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.518 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.254 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 20.2 p . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 108.339 -0.986 . . . . 1.0 108.339 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.461 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.501 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.439 ' HD2' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.461 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.458 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.435 ' HB3' ' CD2' ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.403 ' O ' ' O ' ' A' ' 18' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.348 -0.982 . . . . 1.0 108.348 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.439 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.428 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.439 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.492 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.519 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.425 ' NZ ' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.428 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.499 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.492 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.44 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 30.4 mttm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.324 -0.991 . . . . 1.0 108.324 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.492 ' CD1' ' C ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.213 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.455 ' HB3' ' CD ' ' A' ' 30' ' ' LYS . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CD2' ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.446 HD11 ' N ' ' A' ' 22' ' ' ILE . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.213 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.428 ' N ' HD13 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.455 ' CD ' ' HB3' ' A' ' 17' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.323 -0.991 . . . . 1.0 108.323 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.401 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.197 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 7' ' ' ARG . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.458 ' CD1' ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.483 ' HD2' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.484 ' CG1' ' O ' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.197 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.406 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.502 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.458 ' HD3' ' CD1' ' A' ' 17' ' ' LEU . 4.6 mmmm . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.397 0 N-CA-C 108.336 -0.987 . . . . 1.0 108.336 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.428 ' CD2' ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.5 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.421 ' CD2' ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.416 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.49 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.5 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.414 HD11 ' N ' ' A' ' 22' ' ' ILE . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.494 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.428 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.49 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.228 -1.027 . . . . 1.0 108.228 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.407 HD22 ' N ' ' A' ' 6' ' ' ARG . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.407 ' N ' HD22 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.463 ' CD1' ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.462 ' CD1' ' HE3' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.462 ' HE3' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' HA ' ' A' ' 21' ' ' CYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.463 ' HB3' ' CD1' ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.437 ' N ' HD13 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.231 -1.025 . . . . 1.0 108.231 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.484 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.5 p-10 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.414 ' O ' ' HB3' ' A' ' 9' ' ' GLN . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.413 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.435 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 27' ' ' GLU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.496 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.413 ' N ' HD13 ' A' ' 17' ' ' LEU . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.371 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.426 ' CD1' ' C ' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.504 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.461 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.422 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.414 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.504 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.429 ' HA ' ' HA ' ' A' ' 21' ' ' CYS . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.422 ' CA ' HD13 ' A' ' 17' ' ' LEU . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.383 0 N-CA-C 108.423 -0.954 . . . . 1.0 108.423 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.438 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.441 ' CD2' ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.438 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.434 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 1.444 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.45 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.441 ' HB2' ' CD2' ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.472 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.434 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 1.444 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.44 ' CA ' HD13 ' A' ' 17' ' ' LEU . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.45 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.367 -0.975 . . . . 1.0 108.367 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.437 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.437 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.506 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.41 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.506 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.485 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.495 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.4 tmtt? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.427 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.427 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.553 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.401 ' HA ' ' O ' ' A' ' 17' ' ' LEU . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.427 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.496 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.553 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.517 ' O ' ' N ' ' A' ' 27' ' ' GLU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.501 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.456 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.496 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.427 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.451 -0.416 0 N-CA-C 108.217 -1.031 . . . . 1.0 108.217 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.468 HD12 ' CD ' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.411 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.504 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.495 ' C ' ' CD1' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.462 ' CD1' ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.473 ' CD2' HG22 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.504 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.468 ' CD ' HD12 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.504 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.462 ' HB3' ' CD1' ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.473 HG22 ' CD2' ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 108.409 -0.96 . . . . 1.0 108.409 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.46 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.472 HD12 ' CE ' ' A' ' 20' ' ' LYS . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.46 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.499 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.431 ' CD2' ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.473 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.499 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.473 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.495 ' CD1' ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.499 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.495 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.505 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.505 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.418 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.505 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.3 p-10 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.455 ' O ' ' HB3' ' A' ' 9' ' ' GLN . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 1.418 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.455 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.518 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.445 ' HB3' ' CD ' ' A' ' 30' ' ' LYS . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.407 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 1.418 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.445 ' CD ' ' HB3' ' A' ' 17' ' ' LEU . 1.9 mmmp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.427 -0.212 . . . . 1.0 110.427 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.513 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -144.56 -153.11 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -135.86 117.42 14.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 1.0 108.293 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.169 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.41 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.404 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.169 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.421 ' N ' HD13 ' A' ' 17' ' ' LEU . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.93 148.83 22.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 34.9 t-80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 1.0 109.621 179.974 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.451 -0.419 0 N-CA-C 110.24 -0.281 . . . . 1.0 110.24 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.6 m -79.38 143.34 12.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 1.0 109.141 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p -82.18 163.54 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.195 . . . . 1.0 108.196 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.51 ' O ' ' CG ' ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 1.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.51 ' CG ' ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.411 ' C ' ' SG ' ' A' ' 8' ' ' CYS . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.429 HG13 ' CB ' ' A' ' 27' ' ' GLU . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.429 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.423 ' N ' HD13 ' A' ' 17' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.34 -169.63 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 1.0 109.507 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 15.9 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.394 -0.225 . . . . 1.0 110.394 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.7 m -150.89 176.23 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.278 179.879 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -134.71 140.24 45.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.417 1.073 . . . . 1.0 108.379 179.874 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.415 HD22 ' NE2' ' A' ' 9' ' ' GLN . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.184 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.415 ' NE2' HD22 ' A' ' 5' ' ' LEU . 13.4 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.419 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.467 ' CD1' ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.184 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.421 ' N ' HD13 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.86 -169.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 1.0 109.566 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 m . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 110.474 -0.195 . . . . 1.0 110.474 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -98.26 158.88 3.37 Favored 'Isoleucine or valine' 0 C--N 1.32 -0.681 0 O-C-N 124.518 1.136 . . . . 1.0 109.254 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p -92.0 153.52 19.39 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 1.093 . . . . 1.0 108.313 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.51 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.404 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.415 HD13 ' N ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.466 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.51 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.502 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.415 ' N ' HD13 ' A' ' 17' ' ' LEU . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.407 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -94.91 150.68 19.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 31' ' ' HIS . 7.5 t60 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.346 1.029 . . . . 1.0 109.664 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.8 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.575 0.226 . . . . 1.0 110.403 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.5 m -140.54 -179.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.605 0 O-C-N 124.52 1.138 . . . . 1.0 109.191 -179.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -131.34 131.6 43.85 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.568 1.168 . . . . 1.0 108.295 179.924 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.288 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.471 HD13 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.441 ' CE ' ' HG3' ' A' ' 27' ' ' GLU . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.407 HD11 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.288 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.471 ' CB ' HD13 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.416 ' N ' HD13 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 mmmt -84.57 168.18 15.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.435 ' CD2' ' O ' ' A' ' 31' ' ' HIS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 1.0 109.529 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.9 m . . . . . 0 N--CA 1.449 -0.487 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -76.24 177.5 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.67 0 O-C-N 124.222 0.951 . . . . 1.0 109.257 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.324 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -129.51 121.56 27.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.404 1.065 . . . . 1.0 108.279 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.409 ' HA ' ' O ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.471 ' HB3' ' CD2' ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.471 ' CD2' ' HB3' ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.324 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.471 ' CB ' HD12 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.418 ' N ' HD13 ' A' ' 17' ' ' LEU . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp -82.39 -155.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 64.6 t60 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.15 . . . . 1.0 109.683 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.1 p . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.425 -0.213 . . . . 1.0 110.425 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -151.71 155.54 6.87 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.65 0 O-C-N 124.446 1.091 . . . . 1.0 109.334 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p -90.0 157.39 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 1.0 108.386 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.447 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.472 ' CG ' ' HB3' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.47 ' HE3' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.47 ' CD1' ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 22' ' ' ILE . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.447 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HB3' ' CG ' ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.414 ' N ' HD13 ' A' ' 17' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -97.12 155.42 16.83 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.49 ' N ' ' HG2' ' A' ' 30' ' ' LYS . 34.7 t60 . . . . . 0 C--N 1.327 -0.408 0 O-C-N 124.507 1.129 . . . . 1.0 109.564 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.0 m . . . . . 0 N--CA 1.451 -0.422 0 N-CA-C 110.405 -0.22 . . . . 1.0 110.405 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.509 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.3 p -87.73 -154.37 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 1.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p -98.75 140.97 32.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 108.292 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.462 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.462 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.198 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 51.7 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.487 ' CG ' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.456 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.198 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.52 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.52 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.45 176.62 4.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 22.7 p80 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.674 -179.961 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 66.5 p . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 110.47 -0.196 . . . . 1.0 110.47 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -135.84 152.87 31.52 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.612 0 O-C-N 124.507 1.129 . . . . 1.0 109.297 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p -78.37 163.5 25.62 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.409 1.068 . . . . 1.0 108.258 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.441 HD13 ' CB ' ' A' ' 28' ' ' CYS . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.451 ' CE ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.426 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' CE ' ' A' ' 20' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.187 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.505 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.505 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.6 165.73 23.32 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 31' ' ' HIS . 16.7 t-160 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.578 1.174 . . . . 1.0 109.723 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.418 -0.216 . . . . 1.0 110.418 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -108.35 175.54 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.619 0 O-C-N 124.572 1.17 . . . . 1.0 109.232 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -133.46 127.55 33.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 1.0 108.26 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.422 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.424 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.4 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.424 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.467 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.471 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.471 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.481 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.41 ' N ' HD13 ' A' ' 17' ' ' LEU . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.467 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp -71.82 170.25 14.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.105 . . . . 1.0 109.638 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.46 -0.2 . . . . 1.0 110.46 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.532 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -80.17 -153.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.322 -0.613 0 O-C-N 124.523 1.14 . . . . 1.0 109.158 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -134.64 122.28 22.05 Favored 'General case' 0 N--CA 1.45 -0.428 0 O-C-N 124.38 1.05 . . . . 1.0 108.368 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.453 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.415 HD21 ' N ' ' A' ' 5' ' ' LEU . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.453 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.254 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.509 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.407 ' N ' HD13 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.518 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.254 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.62 178.91 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.2 m80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.554 179.988 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.45 -0.454 0 N-CA-C 110.421 -0.215 . . . . 1.0 110.421 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 18.8 t -115.47 165.7 10.39 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.654 0 O-C-N 124.603 1.189 . . . . 1.0 109.229 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 20.2 p -79.2 146.82 32.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 1.0 108.339 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.461 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.501 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.439 ' HD2' ' CD1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.461 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.458 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.435 ' HB3' ' CD2' ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.403 ' O ' ' O ' ' A' ' 18' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.482 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -120.65 -166.0 1.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.482 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 1.7 p-80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 1.0 109.509 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.45 -0.445 0 N-CA-C 110.406 -0.22 . . . . 1.0 110.406 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.507 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -83.55 -153.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.579 0 O-C-N 124.582 1.176 . . . . 1.0 109.215 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.507 ' N ' ' CG1' ' A' ' 2' ' ' VAL . 0.1 OUTLIER -132.81 132.83 42.62 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.554 1.159 . . . . 1.0 108.348 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.439 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.428 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.439 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.492 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.519 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.425 ' NZ ' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.428 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.499 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.492 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.44 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 30.4 mttm -79.01 -155.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 10.4 t60 . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.562 1.164 . . . . 1.0 109.573 179.969 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.5 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.569 -0.16 . . . . 1.0 110.569 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 21.3 t -120.88 170.6 10.67 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.611 0 O-C-N 124.716 1.26 . . . . 1.0 109.309 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -130.79 124.45 31.41 Favored 'General case' 0 C--N 1.322 -0.611 0 O-C-N 124.595 1.185 . . . . 1.0 108.324 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.492 ' CD1' ' C ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.213 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.455 ' HB3' ' CD ' ' A' ' 30' ' ' LYS . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CD2' ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.446 HD11 ' N ' ' A' ' 22' ' ' ILE . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.213 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.428 ' N ' HD13 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.455 ' CD ' ' HB3' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -82.8 165.8 19.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.1 t60 . . . . . 0 C--N 1.323 -0.555 0 O-C-N 124.492 1.12 . . . . 1.0 109.646 179.958 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.429 -0.212 . . . . 1.0 110.429 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.466 ' HB ' ' CG2' ' A' ' 24' ' ' VAL . 48.6 t -98.91 -3.77 9.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.584 0 O-C-N 124.505 1.128 . . . . 1.0 109.497 179.893 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -136.07 162.69 32.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 1.0 108.323 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.401 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.197 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 7' ' ' ARG . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.458 ' CD1' ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.483 ' HD2' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.484 ' CG1' ' O ' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.197 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.406 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.502 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.458 ' HD3' ' CD1' ' A' ' 17' ' ' LEU . 4.6 mmmm -85.54 171.9 11.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 109.622 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.429 ' CG2' HG21 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.424 -0.213 . . . . 1.0 110.424 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.429 HG21 ' CG2' ' A' ' 1' ' ' THR . 25.6 t -144.63 169.87 8.2 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.568 0 O-C-N 124.553 1.158 . . . . 1.0 109.127 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -133.52 127.67 33.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 1.0 108.336 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.428 ' CD2' ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.5 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.421 ' CD2' ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.416 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.49 ' CD2' ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.5 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.414 HD11 ' N ' ' A' ' 22' ' ' ILE . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.494 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.428 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.49 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp -73.18 168.99 17.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.4 t60 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 1.0 109.64 179.918 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.1 p . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.544 0.211 . . . . 1.0 110.445 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -131.59 168.15 24.61 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.556 0 O-C-N 124.459 1.099 . . . . 1.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p -90.26 152.05 21.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.552 1.157 . . . . 1.0 108.228 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.407 HD22 ' N ' ' A' ' 6' ' ' ARG . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.407 ' N ' HD22 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.463 ' CD1' ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.462 ' CD1' ' HE3' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.462 ' HE3' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' HA ' ' A' ' 21' ' ' CYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.463 ' HB3' ' CD1' ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.437 ' N ' HD13 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm -85.62 -155.01 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.427 1.079 . . . . 1.0 109.537 -179.932 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.578 0.227 . . . . 1.0 110.414 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.525 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -158.74 -152.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.385 1.053 . . . . 1.0 109.218 -179.895 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.525 ' N ' ' CG1' ' A' ' 2' ' ' VAL . 0.0 OUTLIER -131.84 123.89 28.48 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 1.155 . . . . 1.0 108.231 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.484 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.5 p-10 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.414 ' O ' ' HB3' ' A' ' 9' ' ' GLN . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.413 HD13 ' N ' ' A' ' 29' ' ' VAL . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.435 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 27' ' ' GLU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.496 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.413 ' N ' HD13 ' A' ' 17' ' ' LEU . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -83.29 -155.64 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.571 1.17 . . . . 1.0 109.52 -179.955 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.499 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -109.97 -154.82 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.578 0 O-C-N 124.698 1.249 . . . . 1.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER -105.07 151.99 23.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.404 1.065 . . . . 1.0 108.329 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.426 ' CD1' ' C ' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.504 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.461 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.422 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.414 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.504 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 2' ' ' VAL . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.424 ' CG2' HG21 ' A' ' 2' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.429 ' HA ' ' HA ' ' A' ' 21' ' ' CYS . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.422 ' CA ' HD13 ' A' ' 17' ' ' LEU . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp -73.59 170.63 14.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.466 1.103 . . . . 1.0 109.612 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.458 -0.201 . . . . 1.0 110.458 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 23.5 t -116.88 167.88 9.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.475 1.109 . . . . 1.0 109.261 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -124.72 137.06 54.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 1.0 108.423 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.438 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.441 ' CD2' ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.438 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.434 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 1.444 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.45 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.441 ' HB2' ' CD2' ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.472 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.434 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 1.444 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.44 ' CA ' HD13 ' A' ' 17' ' ' LEU . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.45 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER -71.16 176.38 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.591 1.182 . . . . 1.0 109.565 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 110.423 -0.214 . . . . 1.0 110.423 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.52 ' CG1' ' N ' ' A' ' 3' ' ' CYS . 1.4 p -124.52 -152.82 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.673 0 O-C-N 124.4 1.062 . . . . 1.0 109.265 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.52 ' N ' ' CG1' ' A' ' 2' ' ' VAL . 0.0 OUTLIER -134.79 139.1 44.86 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.642 1.214 . . . . 1.0 108.367 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.437 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.437 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.506 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.41 HD13 ' N ' ' A' ' 29' ' ' VAL . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.694 HD23 ' HB3' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.506 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.485 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 18' ' ' LEU . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.495 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 7.4 tmtt? -100.46 148.08 25.15 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.694 ' HB3' HD23 ' A' ' 18' ' ' LEU . 12.1 t-80 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.59 1.181 . . . . 1.0 109.577 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.3 m . . . . . 0 N--CA 1.448 -0.563 0 N-CA-C 110.449 -0.204 . . . . 1.0 110.449 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -116.84 178.2 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.608 0 O-C-N 124.612 1.195 . . . . 1.0 109.275 179.831 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -135.66 127.85 29.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.465 1.103 . . . . 1.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.427 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.427 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.553 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.401 ' HA ' ' O ' ' A' ' 17' ' ' LEU . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.427 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.517 HD23 ' HB3' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.553 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.517 ' O ' ' N ' ' A' ' 27' ' ' GLU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.501 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.456 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.496 ' O ' ' CD2' ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.427 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp -78.96 176.12 9.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.517 ' HB3' HD23 ' A' ' 18' ' ' LEU . 30.3 p-80 . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.455 1.097 . . . . 1.0 109.675 179.95 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.7 m . . . . . 0 N--CA 1.449 -0.503 0 CA-C-O 120.553 0.216 . . . . 1.0 110.469 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -70.34 177.22 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.594 0 O-C-N 124.441 1.088 . . . . 1.0 109.29 -179.898 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -135.93 115.24 12.54 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 1.0 108.217 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.468 HD12 ' CD ' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.411 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.504 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.495 ' C ' ' CD1' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.462 ' CD1' ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.473 ' CD2' HG22 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.504 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.468 ' CD ' HD12 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.504 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.462 ' HB3' ' CD1' ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.473 HG22 ' CD2' ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -102.27 153.89 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.464 ' N ' ' HG2' ' A' ' 30' ' ' LYS . 2.0 p-80 . . . . . 0 C--N 1.327 -0.392 0 O-C-N 124.431 1.082 . . . . 1.0 109.606 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 69.5 p . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.483 -0.192 . . . . 1.0 110.483 . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 23.1 t -113.69 166.92 7.03 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.622 0 O-C-N 124.419 1.074 . . . . 1.0 109.211 -179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p -94.98 136.54 35.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 1.0 108.409 179.897 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.46 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.472 HD12 ' CE ' ' A' ' 20' ' ' LYS . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.46 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.499 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.431 ' CD2' ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.473 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.499 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.473 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.495 ' CD1' ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.499 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.495 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.505 ' O ' ' CG1' ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.505 ' CG1' ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.98 166.8 19.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 2.1 p-80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.417 1.073 . . . . 1.0 109.673 -179.961 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.3 m . . . . . 0 N--CA 1.451 -0.418 0 N-CA-C 110.466 -0.198 . . . . 1.0 110.466 . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 20.7 t -100.0 -3.22 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.417 1.073 . . . . 1.0 109.401 179.791 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.418 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER -131.47 146.76 52.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 1.0 108.319 179.874 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.505 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.3 p-10 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' O ' ' HB3' ' A' ' 9' ' ' GLN . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 1.418 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.455 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.518 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.445 ' HB3' ' CD ' ' A' ' 30' ' ' LYS . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.407 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 1.418 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.445 ' CD ' ' HB3' ' A' ' 17' ' ' LEU . 1.9 mmmp? -82.78 173.61 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 32.3 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 1.0 109.59 -179.98 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.293 -1.003 . . . . 1.0 108.293 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.123 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.723 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.723 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.709 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.41 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.513 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.123 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.709 ' HB3' HD11 ' A' ' 17' ' ' LEU . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 108.196 -1.039 . . . . 1.0 108.196 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.437 HD13 ' HG2' ' A' ' 20' ' ' LYS . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.6 ' O ' HD12 ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.105 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 5.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.6 HD12 ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.654 HD11 ' CB ' ' A' ' 28' ' ' CYS . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.426 HD21 HG23 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.575 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.575 HD13 ' HE3' ' A' ' 20' ' ' LYS . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.564 HG13 ' HE3' ' A' ' 25' ' ' LYS . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.564 ' HE3' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.105 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.427 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.654 ' CB ' HD11 ' A' ' 17' ' ' LEU . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.426 HG23 HD21 ' A' ' 18' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.379 -0.971 . . . . 1.0 108.379 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 6' ' ' ARG . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.439 ' N ' HD23 ' A' ' 5' ' ' LEU . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.072 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.502 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 28.8 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.439 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.502 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.51 ' HD2' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.51 HD13 ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.487 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.072 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.439 ' HB3' HD11 ' A' ' 17' ' ' LEU . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.404 ' C ' HD12 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.494 HD11 ' HD2' ' A' ' 20' ' ' LYS . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.442 ' N ' HD23 ' A' ' 5' ' ' LEU . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.651 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.465 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.509 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.73 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.651 ' HB3' HD11 ' A' ' 17' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 108.295 -1.002 . . . . 1.0 108.295 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.415 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.668 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.668 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.415 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.572 HD11 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.802 ' CG ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.802 HD12 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.599 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.572 ' CB ' HD11 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.435 ' C ' HD12 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HD3' HD13 ' A' ' 17' ' ' LEU . 2.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.223 0 N-CA-C 108.279 -1.008 . . . . 1.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.651 HD23 HD22 ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.651 HD22 HD23 ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.426 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.598 ' CB ' HD11 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.386 -0.968 . . . . 1.0 108.386 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.672 HD23 ' N ' ' A' ' 6' ' ' ARG . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.672 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.618 ' OE1' HD21 ' A' ' 5' ' ' LEU . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.656 HD11 ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.608 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.608 HD13 ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.656 ' HB2' HD11 ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.414 ' O ' HD23 ' A' ' 18' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.292 -1.003 . . . . 1.0 108.292 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.461 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.638 HD22 ' HB3' ' A' ' 21' ' ' CYS . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.461 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.663 ' CG ' HD11 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.663 HD11 ' CG ' ' A' ' 20' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.686 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.672 ' O ' HG13 ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.672 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.258 -1.016 . . . . 1.0 108.258 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.813 HD12 ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.434 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.044 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.516 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.813 ' HG2' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.044 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.634 ' O ' HG13 ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.634 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.26 -1.015 . . . . 1.0 108.26 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.479 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.476 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.476 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HB3' HD11 ' A' ' 17' ' ' LEU . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.431 HG13 ' O ' ' A' ' 28' ' ' CYS . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.45 -0.428 0 N-CA-C 108.368 -0.975 . . . . 1.0 108.368 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.451 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.497 HD13 ' HB3' ' A' ' 21' ' ' CYS . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.451 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.791 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.66 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.656 HD23 ' HA ' ' A' ' 30' ' ' LYS . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.765 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.501 ' O ' HG13 ' A' ' 29' ' ' VAL . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.501 HG13 ' O ' ' A' ' 28' ' ' CYS . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.656 ' HA ' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 20.2 p . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 108.339 -0.986 . . . . 1.0 108.339 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.788 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.753 HD21 ' HB3' ' A' ' 28' ' ' CYS . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.528 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.528 HD12 ' HD2' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.694 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.753 ' HB3' HD21 ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.429 ' N ' HD11 ' A' ' 17' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.348 -0.982 . . . . 1.0 108.348 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.441 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.687 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.441 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.505 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.492 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.699 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.505 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.687 ' NZ ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.42 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.724 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.492 ' HB3' HD11 ' A' ' 17' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.699 ' O ' HD23 ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.475 ' O ' HD23 ' A' ' 18' ' ' LEU . 30.4 mttm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.324 -0.991 . . . . 1.0 108.324 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.822 HD22 ' HB3' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.139 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.673 ' H ' HD23 ' A' ' 17' ' ' LEU . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.458 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.822 ' HB3' HD22 ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.611 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.139 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 17' ' ' LEU . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.543 ' C ' HD12 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.535 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.323 -0.991 . . . . 1.0 108.323 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.402 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.697 ' N ' HD12 ' A' ' 10' ' ' LEU . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.751 HD13 ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.578 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.584 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.732 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.405 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.63 ' O ' HG13 ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.63 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 17' ' ' LEU . 4.6 mmmm . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.397 0 N-CA-C 108.336 -0.987 . . . . 1.0 108.336 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.423 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.787 HD21 ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.423 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.787 ' OE1' HD21 ' A' ' 5' ' ' LEU . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.406 HD21 ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.677 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.491 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.573 ' CD ' HD11 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.677 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.855 ' O ' HD23 ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.228 -1.027 . . . . 1.0 108.228 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.9 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.614 HD21 ' OE1' ' A' ' 9' ' ' GLN . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.547 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.614 ' OE1' HD21 ' A' ' 5' ' ' LEU . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.951 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.672 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.672 ' NZ ' HD11 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.951 ' HB3' HD11 ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.436 ' C ' HD12 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.231 -1.025 . . . . 1.0 108.231 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.569 HD11 ' CE ' ' A' ' 20' ' ' LYS . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.806 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.433 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.569 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.727 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.806 ' HB3' HD11 ' A' ' 17' ' ' LEU . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.371 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.426 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.503 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.714 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.452 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.445 HD11 ' HB2' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.503 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.653 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.423 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.383 0 N-CA-C 108.423 -0.954 . . . . 1.0 108.423 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.919 HD22 ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 10' ' ' LEU . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.545 ' N ' HD12 ' A' ' 10' ' ' LEU . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.451 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.474 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.919 ' HB2' HD22 ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.544 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.451 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.367 -0.975 . . . . 1.0 108.367 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.438 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.425 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.489 ' HG2' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.489 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 7' ' ' ARG . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.474 HD21 ' HB3' ' A' ' 28' ' ' CYS . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.724 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.489 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.425 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.734 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.507 ' O ' HG13 ' A' ' 29' ' ' VAL . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.724 ' O ' HD23 ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.4 tmtt? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.648 HD11 ' HD3' ' A' ' 20' ' ' LYS . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.543 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.426 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.808 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.543 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.648 ' HD3' HD11 ' A' ' 5' ' ' LEU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.808 ' O ' HD23 ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.426 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.451 -0.416 0 N-CA-C 108.217 -1.031 . . . . 1.0 108.217 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.434 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.468 HD11 ' HD3' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.41 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.434 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.494 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.917 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.642 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.494 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.468 ' HD3' HD11 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.632 HD13 ' CD ' ' A' ' 27' ' ' GLU . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.743 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.632 ' CD ' HD13 ' A' ' 22' ' ' ILE . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.917 ' HB3' HD11 ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.642 HG23 HD21 ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 108.409 -0.96 . . . . 1.0 108.409 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.552 ' HA ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.628 ' OE1' HD21 ' A' ' 5' ' ' LEU . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.552 HD21 ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.442 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.62 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.492 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.659 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.726 HD13 ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.715 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.726 ' OE1' HD13 ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.726 ' O ' HG13 ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.644 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.798 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.582 ' H ' HD23 ' A' ' 17' ' ' LEU . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.443 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 24' ' ' VAL . . . . . 0.702 ' O ' HG13 ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.448 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.564 ' HB3' HD11 ' A' ' 17' ' ' LEU . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.505 ' C ' HD12 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.9 mmmp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.427 -0.212 . . . . 1.0 110.427 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.762 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -144.56 -153.11 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -135.86 117.42 14.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 1.0 108.293 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.123 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.723 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.723 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.709 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.513 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.123 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.709 ' HB3' HD11 ' A' ' 17' ' ' LEU . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.93 148.83 22.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.49 ' HB2' HD22 ' A' ' 18' ' ' LEU . 34.9 t-80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 1.0 109.621 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.451 -0.419 0 N-CA-C 110.24 -0.281 . . . . 1.0 110.24 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.6 m -79.38 143.34 12.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 1.0 109.141 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p -82.18 163.54 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.195 . . . . 1.0 108.196 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.437 HD13 ' HG2' ' A' ' 20' ' ' LYS . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.6 ' O ' HD12 ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.105 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 5.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.6 HD12 ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.654 HD11 ' CB ' ' A' ' 28' ' ' CYS . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.426 HD21 HG23 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.575 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.575 HD13 ' HE3' ' A' ' 20' ' ' LYS . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.564 HG13 ' HE3' ' A' ' 25' ' ' LYS . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.564 ' HE3' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.105 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.427 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.654 ' CB ' HD11 ' A' ' 17' ' ' LEU . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.426 HG23 HD21 ' A' ' 18' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.34 -169.63 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 1.0 109.507 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.501 HG22 HG13 ' A' ' 2' ' ' VAL . 15.9 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.394 -0.225 . . . . 1.0 110.394 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.501 HG13 HG22 ' A' ' 1' ' ' THR . 35.7 m -150.89 176.23 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.278 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -134.71 140.24 45.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.417 1.073 . . . . 1.0 108.379 179.874 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 6' ' ' ARG . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.439 ' N ' HD23 ' A' ' 5' ' ' LEU . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.072 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.502 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 28.8 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.439 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.502 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.51 ' HD2' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.51 HD13 ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.487 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.072 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.439 ' HB3' HD11 ' A' ' 17' ' ' LEU . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.404 ' C ' HD12 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.86 -169.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 1.0 109.566 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.685 HG22 ' H ' ' A' ' 2' ' ' VAL . 4.6 m . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 110.474 -0.195 . . . . 1.0 110.474 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.685 ' H ' HG22 ' A' ' 1' ' ' THR . 35.3 m -98.26 158.88 3.37 Favored 'Isoleucine or valine' 0 C--N 1.32 -0.681 0 O-C-N 124.518 1.136 . . . . 1.0 109.254 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p -92.0 153.52 19.39 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 1.093 . . . . 1.0 108.313 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.494 HD11 ' HD2' ' A' ' 20' ' ' LYS . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.442 ' N ' HD23 ' A' ' 5' ' ' LEU . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.651 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.465 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.509 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.73 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.651 ' HB3' HD11 ' A' ' 17' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.407 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -94.91 150.68 19.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.407 ' N ' ' HG2' ' A' ' 30' ' ' LYS . 3.0 t-80 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.346 1.029 . . . . 1.0 109.664 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.712 HG22 HG13 ' A' ' 2' ' ' VAL . 4.8 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.575 0.226 . . . . 1.0 110.403 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.712 HG13 HG22 ' A' ' 1' ' ' THR . 35.5 m -140.54 -179.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.605 0 O-C-N 124.52 1.138 . . . . 1.0 109.191 -179.902 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -131.34 131.6 43.85 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.568 1.168 . . . . 1.0 108.295 179.924 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.415 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.668 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.668 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.415 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.572 HD11 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.802 ' CG ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.802 HD12 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.599 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.572 ' CB ' HD11 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.435 ' C ' HD12 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HD3' HD13 ' A' ' 17' ' ' LEU . 2.3 mmmt -84.57 168.18 15.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 1.0 109.529 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.9 m . . . . . 0 N--CA 1.449 -0.487 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -76.24 177.5 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.67 0 O-C-N 124.222 0.951 . . . . 1.0 109.257 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -129.51 121.56 27.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.404 1.065 . . . . 1.0 108.279 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.651 HD23 HD22 ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.651 HD22 HD23 ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.426 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.598 ' CB ' HD11 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp -82.39 -155.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 64.6 t60 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.15 . . . . 1.0 109.683 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.1 p . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.425 -0.213 . . . . 1.0 110.425 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -151.71 155.54 6.87 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.65 0 O-C-N 124.446 1.091 . . . . 1.0 109.334 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p -90.0 157.39 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 1.0 108.386 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.672 HD23 ' N ' ' A' ' 6' ' ' ARG . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.672 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.618 ' OE1' HD21 ' A' ' 5' ' ' LEU . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.656 HD11 ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.615 HD22 ' HB3' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.608 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.608 HD13 ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.656 ' HB2' HD11 ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.414 ' O ' HD23 ' A' ' 18' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -97.12 155.42 16.83 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.615 ' HB3' HD22 ' A' ' 18' ' ' LEU . 34.7 t60 . . . . . 0 C--N 1.327 -0.408 0 O-C-N 124.507 1.129 . . . . 1.0 109.564 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.0 m . . . . . 0 N--CA 1.451 -0.422 0 N-CA-C 110.405 -0.22 . . . . 1.0 110.405 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.749 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.3 p -87.73 -154.37 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 1.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p -98.75 140.97 32.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 108.292 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.461 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.638 HD22 ' HB3' ' A' ' 21' ' ' CYS . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.461 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.663 ' CG ' HD11 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.663 HD11 ' CG ' ' A' ' 20' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.686 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.672 ' O ' HG13 ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.672 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.45 176.62 4.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 22.7 p80 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.674 -179.961 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 66.5 p . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 110.47 -0.196 . . . . 1.0 110.47 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -135.84 152.87 31.52 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.612 0 O-C-N 124.507 1.129 . . . . 1.0 109.297 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p -78.37 163.5 25.62 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.409 1.068 . . . . 1.0 108.258 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.813 HD12 ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.434 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.044 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.516 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.813 ' HG2' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.044 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.634 ' O ' HG13 ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.634 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.6 165.73 23.32 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.455 ' O ' ' CG ' ' A' ' 31' ' ' HIS . 16.7 t-160 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.578 1.174 . . . . 1.0 109.723 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.418 -0.216 . . . . 1.0 110.418 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -108.35 175.54 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.619 0 O-C-N 124.572 1.17 . . . . 1.0 109.232 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -133.46 127.55 33.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 1.0 108.26 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.479 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.476 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.476 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HB3' HD11 ' A' ' 17' ' ' LEU . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.431 HG13 ' O ' ' A' ' 28' ' ' CYS . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp -71.82 170.25 14.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.105 . . . . 1.0 109.638 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.46 -0.2 . . . . 1.0 110.46 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.747 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -80.17 -153.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.322 -0.613 0 O-C-N 124.523 1.14 . . . . 1.0 109.158 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -134.64 122.28 22.05 Favored 'General case' 0 N--CA 1.45 -0.428 0 O-C-N 124.38 1.05 . . . . 1.0 108.368 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.451 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.497 HD13 ' HB3' ' A' ' 21' ' ' CYS . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.451 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.791 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.66 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.656 HD23 ' HA ' ' A' ' 30' ' ' LYS . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.765 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.501 ' O ' HG13 ' A' ' 29' ' ' VAL . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.501 HG13 ' O ' ' A' ' 28' ' ' CYS . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.656 ' HA ' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -139.62 178.91 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.2 m80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.554 179.988 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.407 HG22 HG23 ' A' ' 2' ' ' VAL . 19.0 m . . . . . 0 N--CA 1.45 -0.454 0 N-CA-C 110.421 -0.215 . . . . 1.0 110.421 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 3' ' ' CYS . 18.8 t -115.47 165.7 10.39 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.654 0 O-C-N 124.603 1.189 . . . . 1.0 109.229 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' N ' HG12 ' A' ' 2' ' ' VAL . 20.2 p -79.2 146.82 32.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 1.0 108.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.788 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.753 HD21 ' HB3' ' A' ' 28' ' ' CYS . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.528 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.528 HD12 ' HD2' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.694 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.753 ' HB3' HD21 ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.429 ' N ' HD11 ' A' ' 17' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.482 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -120.65 -166.0 1.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.482 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 1.7 p-80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 1.0 109.509 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.45 -0.445 0 N-CA-C 110.406 -0.22 . . . . 1.0 110.406 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.77 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -83.55 -153.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.579 0 O-C-N 124.582 1.176 . . . . 1.0 109.215 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.77 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -132.81 132.83 42.62 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.554 1.159 . . . . 1.0 108.348 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.441 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.687 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.441 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.505 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.492 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.699 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.505 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.687 ' NZ ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.42 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.724 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.492 ' HB3' HD11 ' A' ' 17' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.699 ' O ' HD23 ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.475 ' O ' HD23 ' A' ' 18' ' ' LEU . 30.4 mttm -79.01 -155.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 10.4 t60 . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.562 1.164 . . . . 1.0 109.573 179.969 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.578 HG22 HG23 ' A' ' 2' ' ' VAL . 19.5 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.569 -0.16 . . . . 1.0 110.569 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.578 HG23 HG22 ' A' ' 1' ' ' THR . 21.3 t -120.88 170.6 10.67 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.611 0 O-C-N 124.716 1.26 . . . . 1.0 109.309 179.902 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.528 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -130.79 124.45 31.41 Favored 'General case' 0 C--N 1.322 -0.611 0 O-C-N 124.595 1.185 . . . . 1.0 108.324 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.822 HD22 ' HB3' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.139 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.673 ' H ' HD23 ' A' ' 17' ' ' LEU . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.458 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.822 ' HB3' HD22 ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.611 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.139 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 17' ' ' LEU . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.543 ' C ' HD12 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.535 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.0 OUTLIER -82.8 165.8 19.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 21.1 t-80 . . . . . 0 C--N 1.323 -0.555 0 O-C-N 124.492 1.12 . . . . 1.0 109.646 179.958 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.429 -0.212 . . . . 1.0 110.429 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.507 ' HB ' HG23 ' A' ' 24' ' ' VAL . 48.6 t -98.91 -3.77 9.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.584 0 O-C-N 124.505 1.128 . . . . 1.0 109.497 179.893 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -136.07 162.69 32.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 1.0 108.323 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.402 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.697 ' N ' HD12 ' A' ' 10' ' ' LEU . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.751 HD13 ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.578 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.584 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.732 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.405 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.63 ' O ' HG13 ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.63 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 17' ' ' LEU . 4.6 mmmm -85.54 171.9 11.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 109.622 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.931 HG22 HG23 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.424 -0.213 . . . . 1.0 110.424 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.931 HG23 HG22 ' A' ' 1' ' ' THR . 25.6 t -144.63 169.87 8.2 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.568 0 O-C-N 124.553 1.158 . . . . 1.0 109.127 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.528 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -133.52 127.67 33.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 1.0 108.336 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.423 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.787 HD21 ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.423 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.787 ' OE1' HD21 ' A' ' 5' ' ' LEU . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.406 HD21 ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.677 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.491 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.573 ' CD ' HD11 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.677 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.855 ' O ' HD23 ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp -73.18 168.99 17.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.4 t60 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 1.0 109.64 179.918 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.1 p . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.544 0.211 . . . . 1.0 110.445 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -131.59 168.15 24.61 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.556 0 O-C-N 124.459 1.099 . . . . 1.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p -90.26 152.05 21.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.552 1.157 . . . . 1.0 108.228 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.9 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.614 HD21 ' OE1' ' A' ' 9' ' ' GLN . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.547 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.614 ' OE1' HD21 ' A' ' 5' ' ' LEU . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.951 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.672 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.672 ' NZ ' HD11 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.951 ' HB3' HD11 ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.436 ' C ' HD12 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm -85.62 -155.01 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.427 1.079 . . . . 1.0 109.537 -179.932 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.578 0.227 . . . . 1.0 110.414 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.768 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -158.74 -152.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.385 1.053 . . . . 1.0 109.218 -179.895 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.768 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -131.84 123.89 28.48 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 1.155 . . . . 1.0 108.231 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.569 HD11 ' CE ' ' A' ' 20' ' ' LYS . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.806 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.433 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.569 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.727 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.806 ' HB3' HD11 ' A' ' 17' ' ' LEU . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -83.29 -155.64 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.571 1.17 . . . . 1.0 109.52 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.886 HG23 HG23 ' A' ' 24' ' ' VAL . 1.4 p -109.97 -154.82 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.578 0 O-C-N 124.698 1.249 . . . . 1.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER -105.07 151.99 23.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.404 1.065 . . . . 1.0 108.329 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.426 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.503 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.714 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.452 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.445 HD11 ' HB2' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.503 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.801 ' O ' HG21 ' A' ' 2' ' ' VAL . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.886 HG23 HG23 ' A' ' 2' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.423 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp -73.59 170.63 14.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.466 1.103 . . . . 1.0 109.612 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.458 -0.201 . . . . 1.0 110.458 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.496 HG12 ' N ' ' A' ' 3' ' ' CYS . 23.5 t -116.88 167.88 9.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.475 1.109 . . . . 1.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.496 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -124.72 137.06 54.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 1.0 108.423 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.919 HD22 ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 10' ' ' LEU . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.545 ' N ' HD12 ' A' ' 10' ' ' LEU . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.451 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.474 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.919 ' HB2' HD22 ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.544 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.451 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER -71.16 176.38 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.591 1.182 . . . . 1.0 109.565 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 110.423 -0.214 . . . . 1.0 110.423 . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.761 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -124.52 -152.82 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.673 0 O-C-N 124.4 1.062 . . . . 1.0 109.265 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.761 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -134.79 139.1 44.86 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.642 1.214 . . . . 1.0 108.367 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.438 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.425 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.489 ' HG2' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.489 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 7' ' ' ARG . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.474 HD21 ' HB3' ' A' ' 28' ' ' CYS . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.724 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.489 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.425 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.734 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.507 ' O ' HG13 ' A' ' 29' ' ' VAL . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.724 ' O ' HD23 ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.41 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 7.4 tmtt? -100.46 148.08 25.15 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.692 ' HB3' HD22 ' A' ' 18' ' ' LEU . 12.1 t-80 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.59 1.181 . . . . 1.0 109.577 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.629 HG22 HG13 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.448 -0.563 0 N-CA-C 110.449 -0.204 . . . . 1.0 110.449 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.629 HG13 HG22 ' A' ' 1' ' ' THR . 35.4 m -116.84 178.2 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.608 0 O-C-N 124.612 1.195 . . . . 1.0 109.275 179.831 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -135.66 127.85 29.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.465 1.103 . . . . 1.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.648 HD11 ' HD3' ' A' ' 20' ' ' LYS . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.543 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.426 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.808 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.543 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.648 ' HD3' HD11 ' A' ' 5' ' ' LEU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.726 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.808 ' O ' HD23 ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.426 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp -78.96 176.12 9.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.658 ' HB3' HD22 ' A' ' 18' ' ' LEU . 30.3 p-80 . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.455 1.097 . . . . 1.0 109.675 179.95 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.7 m . . . . . 0 N--CA 1.449 -0.503 0 CA-C-O 120.553 0.216 . . . . 1.0 110.469 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -70.34 177.22 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.594 0 O-C-N 124.441 1.088 . . . . 1.0 109.29 -179.898 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -135.93 115.24 12.54 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 1.0 108.217 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.434 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.468 HD11 ' HD3' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.41 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.434 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.494 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.917 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.642 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.494 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.468 ' HD3' HD11 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.632 HD13 ' CD ' ' A' ' 27' ' ' GLU . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.743 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.632 ' CD ' HD13 ' A' ' 22' ' ' ILE . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.917 ' HB3' HD11 ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.642 HG23 HD21 ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -102.27 153.89 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.466 ' N ' ' HG2' ' A' ' 30' ' ' LYS . 1.7 p80 . . . . . 0 C--N 1.327 -0.392 0 O-C-N 124.431 1.082 . . . . 1.0 109.606 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 69.5 p . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.483 -0.192 . . . . 1.0 110.483 . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.489 HG12 ' N ' ' A' ' 3' ' ' CYS . 23.1 t -113.69 166.92 7.03 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.622 0 O-C-N 124.419 1.074 . . . . 1.0 109.211 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p -94.98 136.54 35.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 1.0 108.409 179.897 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.552 ' HA ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.628 ' OE1' HD21 ' A' ' 5' ' ' LEU . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.552 HD21 ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.442 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.62 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.492 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.659 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.726 HD13 ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.715 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.726 ' OE1' HD13 ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.726 ' O ' HG13 ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.98 166.8 19.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 2.1 p-80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.417 1.073 . . . . 1.0 109.673 -179.961 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.3 m . . . . . 0 N--CA 1.451 -0.418 0 N-CA-C 110.466 -0.198 . . . . 1.0 110.466 . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 20.7 t -100.0 -3.22 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.417 1.073 . . . . 1.0 109.401 179.791 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER -131.47 146.76 52.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 1.0 108.319 179.874 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.644 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.798 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.582 ' H ' HD23 ' A' ' 17' ' ' LEU . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.443 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.702 ' O ' HG13 ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.448 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.564 ' HB3' HD11 ' A' ' 17' ' ' LEU . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.505 ' C ' HD12 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.9 mmmp? -82.78 173.61 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 32.3 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 1.0 109.59 -179.98 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.293 -1.003 . . . . 1.0 108.293 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.123 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.723 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.723 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.709 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.41 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.513 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.123 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.709 ' HB3' HD11 ' A' ' 17' ' ' LEU . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 108.196 -1.039 . . . . 1.0 108.196 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.437 HD13 ' HG2' ' A' ' 20' ' ' LYS . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.6 ' O ' HD12 ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.105 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 1.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.6 HD12 ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.654 HD11 ' CB ' ' A' ' 28' ' ' CYS . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.426 HD21 HG23 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.575 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.575 HD13 ' HE3' ' A' ' 20' ' ' LYS . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.564 HG13 ' HE3' ' A' ' 25' ' ' LYS . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.564 ' HE3' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.105 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.427 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.654 ' CB ' HD11 ' A' ' 17' ' ' LEU . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.426 HG23 HD21 ' A' ' 18' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.379 -0.971 . . . . 1.0 108.379 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 6' ' ' ARG . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.439 ' N ' HD23 ' A' ' 5' ' ' LEU . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.072 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.401 ' OE1' ' O ' ' A' ' 19' ' ' GLY . 13.4 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.439 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.419 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.51 ' HD2' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.51 HD13 ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.487 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.072 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.439 ' HB3' HD11 ' A' ' 17' ' ' LEU . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.404 ' C ' HD12 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.494 HD11 ' HD2' ' A' ' 20' ' ' LYS . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.442 ' N ' HD23 ' A' ' 5' ' ' LEU . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.651 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.465 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.509 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.73 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.651 ' HB3' HD11 ' A' ' 17' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 108.295 -1.002 . . . . 1.0 108.295 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.415 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.668 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.668 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.415 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.572 HD11 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.802 ' CG ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.802 HD12 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.599 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.572 ' CB ' HD11 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.435 ' C ' HD12 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HD3' HD13 ' A' ' 17' ' ' LEU . 2.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.223 0 N-CA-C 108.279 -1.008 . . . . 1.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.651 HD23 HD22 ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.651 HD22 HD23 ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.426 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.598 ' CB ' HD11 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.386 -0.968 . . . . 1.0 108.386 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.672 HD23 ' N ' ' A' ' 6' ' ' ARG . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.672 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.618 ' OE1' HD21 ' A' ' 5' ' ' LEU . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.656 HD11 ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.608 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.608 HD13 ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.656 ' HB2' HD11 ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.414 ' O ' HD23 ' A' ' 18' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.292 -1.003 . . . . 1.0 108.292 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.461 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.638 HD22 ' HB3' ' A' ' 21' ' ' CYS . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.461 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.515 ' NE2' HD12 ' A' ' 5' ' ' LEU . 51.7 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.663 ' CG ' HD11 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.663 HD11 ' CG ' ' A' ' 20' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.686 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.672 ' O ' HG13 ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.672 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.258 -1.016 . . . . 1.0 108.258 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.813 HD12 ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.434 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.044 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.516 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.813 ' HG2' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.044 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.634 ' O ' HG13 ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.634 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.26 -1.015 . . . . 1.0 108.26 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.4 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.479 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.476 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.476 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HB3' HD11 ' A' ' 17' ' ' LEU . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.431 HG13 ' O ' ' A' ' 28' ' ' CYS . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.45 -0.428 0 N-CA-C 108.368 -0.975 . . . . 1.0 108.368 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.451 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.589 HD12 HE22 ' A' ' 9' ' ' GLN . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.451 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.589 HE22 HD12 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.791 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.66 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.656 HD23 ' HA ' ' A' ' 30' ' ' LYS . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.765 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.501 ' O ' HG13 ' A' ' 29' ' ' VAL . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.501 HG13 ' O ' ' A' ' 28' ' ' CYS . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.656 ' HA ' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 20.2 p . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 108.339 -0.986 . . . . 1.0 108.339 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.788 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.753 HD21 ' HB3' ' A' ' 28' ' ' CYS . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.528 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.528 HD12 ' HD2' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.694 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.753 ' HB3' HD21 ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.429 ' N ' HD11 ' A' ' 17' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.348 -0.982 . . . . 1.0 108.348 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.441 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.687 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.441 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.505 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.492 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.699 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.505 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.687 ' NZ ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.42 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.724 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.492 ' HB3' HD11 ' A' ' 17' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.699 ' O ' HD23 ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.475 ' O ' HD23 ' A' ' 18' ' ' LEU . 30.4 mttm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.324 -0.991 . . . . 1.0 108.324 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.822 HD22 ' HB3' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.139 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.673 ' H ' HD23 ' A' ' 17' ' ' LEU . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.458 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.822 ' HB3' HD22 ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.611 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.139 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 17' ' ' LEU . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.543 ' C ' HD12 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.535 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.323 -0.991 . . . . 1.0 108.323 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.402 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.697 ' N ' HD12 ' A' ' 10' ' ' LEU . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.751 HD13 ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.578 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.584 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.732 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.405 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.63 ' O ' HG13 ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.63 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 17' ' ' LEU . 4.6 mmmm . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.397 0 N-CA-C 108.336 -0.987 . . . . 1.0 108.336 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.423 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.787 HD21 ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.423 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.787 ' OE1' HD21 ' A' ' 5' ' ' LEU . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.406 HD21 ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.677 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.491 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.573 ' CD ' HD11 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.677 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.855 ' O ' HD23 ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.228 -1.027 . . . . 1.0 108.228 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.614 HD21 ' OE1' ' A' ' 9' ' ' GLN . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.547 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.614 ' OE1' HD21 ' A' ' 5' ' ' LEU . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.951 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.672 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.672 ' NZ ' HD11 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.951 ' HB3' HD11 ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.436 ' C ' HD12 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.231 -1.025 . . . . 1.0 108.231 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.484 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.5 p-10 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.569 HD11 ' CE ' ' A' ' 20' ' ' LYS . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.806 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.433 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.569 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.727 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.806 ' HB3' HD11 ' A' ' 17' ' ' LEU . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.371 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.426 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.503 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.714 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.452 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.445 HD11 ' HB2' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.503 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.653 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.423 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.383 0 N-CA-C 108.423 -0.954 . . . . 1.0 108.423 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.919 HD22 ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 10' ' ' LEU . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.545 ' N ' HD12 ' A' ' 10' ' ' LEU . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.451 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.474 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.919 ' HB2' HD22 ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.544 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.451 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.367 -0.975 . . . . 1.0 108.367 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.438 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.425 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.489 ' HG2' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.489 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 7' ' ' ARG . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.474 HD21 ' HB3' ' A' ' 28' ' ' CYS . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.724 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.489 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.425 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.734 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.507 ' O ' HG13 ' A' ' 29' ' ' VAL . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.724 ' O ' HD23 ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.4 tmtt? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.648 HD11 ' HD3' ' A' ' 20' ' ' LYS . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.543 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.426 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.808 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.543 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.648 ' HD3' HD11 ' A' ' 5' ' ' LEU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.808 ' O ' HD23 ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.426 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.451 -0.416 0 N-CA-C 108.217 -1.031 . . . . 1.0 108.217 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.434 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.468 HD11 ' HD3' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.41 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.434 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.494 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.917 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.642 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.494 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.468 ' HD3' HD11 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.632 HD13 ' CD ' ' A' ' 27' ' ' GLU . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.743 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.632 ' CD ' HD13 ' A' ' 22' ' ' ILE . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.917 ' HB3' HD11 ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.642 HG23 HD21 ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 108.409 -0.96 . . . . 1.0 108.409 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.552 ' HA ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.628 ' OE1' HD21 ' A' ' 5' ' ' LEU . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.552 HD21 ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.442 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.62 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.492 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.659 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.726 HD13 ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.715 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.726 ' OE1' HD13 ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.726 ' O ' HG13 ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.505 ' ND2' ' O ' ' A' ' 4' ' ' ASN . 1.3 p-10 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.644 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.798 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.582 ' H ' HD23 ' A' ' 17' ' ' LEU . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.443 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' VAL . . . . . 0.702 ' O ' HG13 ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.448 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.564 ' HB3' HD11 ' A' ' 17' ' ' LEU . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.505 ' C ' HD12 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.9 mmmp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.427 -0.212 . . . . 1.0 110.427 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.762 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -144.56 -153.11 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -135.86 117.42 14.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 1.0 108.293 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.448 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 4.6 m-20 -69.68 97.59 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 1.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.24 -64.84 0.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 1.0 109.301 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.83 -41.95 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 1.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.448 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 10.9 ttm-85 -70.41 -44.42 67.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 110.312 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.123 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.57 -46.81 86.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.313 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.7 mt-30 -56.67 -62.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 1.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.723 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -51.52 -31.43 24.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.723 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -61.29 -50.73 71.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 1.0 110.001 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.1 m -68.44 -41.91 79.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -46.19 -25.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.5 t -53.07 -40.89 64.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 1.0 110.084 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.7 mp -72.13 -23.12 61.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 1.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.41 -34.15 4.38 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.709 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.5 pt? -69.95 -157.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 0.762 . . . . 1.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -121.16 159.16 26.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 1.0 109.275 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -123.26 158.9 17.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 1.0 111.023 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -147.36 142.86 27.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.316 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.38 103.2 12.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 108.261 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -99.95 110.63 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 1.0 109.348 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 71.32 -89.94 0.43 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.513 1.133 . . . . 1.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.513 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.76 18.78 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.496 0.762 . . . . 1.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -135.31 121.23 19.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.123 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.56 151.66 19.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.071 . . . . 1.0 108.303 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -149.42 156.03 41.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 110.268 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.709 ' HB3' HD11 ' A' ' 17' ' ' LEU . 24.4 m -90.9 120.57 32.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 108.273 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -127.77 155.43 39.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 1.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.93 148.83 22.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 1.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.49 ' HB2' HD22 ' A' ' 18' ' ' LEU . 34.9 t-80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 1.0 109.621 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.451 -0.419 0 N-CA-C 110.24 -0.281 . . . . 1.0 110.24 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.6 m -79.38 143.34 12.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 1.0 109.141 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.409 ' C ' ' SG ' ' A' ' 21' ' ' CYS . 16.1 p -82.18 163.54 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.195 . . . . 1.0 108.196 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -70.86 127.72 33.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 1.0 109.387 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.437 HD13 ' HG2' ' A' ' 20' ' ' LYS . 10.7 tp -63.22 -58.99 5.35 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.553 1.158 . . . . 1.0 109.383 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.6 ' O ' HD12 ' A' ' 10' ' ' LEU . 3.8 mpt_? -53.78 -37.21 63.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.468 1.105 . . . . 1.0 110.39 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -71.81 -48.52 45.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 1.0 110.364 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.105 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -62.65 -52.18 64.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 1.0 108.336 179.889 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.434 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 1.1 pt20 -57.83 -42.01 83.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 1.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.6 HD12 ' O ' ' A' ' 6' ' ' ARG . 17.5 mt -64.71 -29.9 70.89 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.475 1.11 . . . . 1.0 109.407 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.1 p -68.28 -46.64 69.79 Favored 'General case' 0 C--N 1.327 -0.387 0 O-C-N 124.532 1.145 . . . . 1.0 109.963 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 98.1 m -67.31 -39.33 85.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 1.0 108.333 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -48.52 -23.31 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.405 1.066 . . . . 1.0 110.385 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.9 m -51.12 -45.25 61.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 1.0 110.06 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -73.21 -22.33 60.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 1.0 109.294 179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.07 -32.31 5.51 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.343 1.027 . . . . 1.0 111.024 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.654 HD11 ' CB ' ' A' ' 28' ' ' CYS . 2.6 pt? -69.71 -165.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 0.806 . . . . 1.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.426 HD21 HG23 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -113.0 159.77 18.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 1.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.62 161.84 28.24 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.546 1.154 . . . . 1.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.575 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.47 147.62 23.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.612 0.831 . . . . 1.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' SG ' ' C ' ' A' ' 3' ' ' CYS . 5.3 m -69.96 88.23 0.57 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.459 1.1 . . . . 1.0 108.297 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.575 HD13 ' HE3' ' A' ' 20' ' ' LYS . 12.9 mm -77.26 111.77 14.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.163 -179.832 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 56.4 -94.94 0.03 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.348 1.03 . . . . 1.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.564 HG13 ' HE3' ' A' ' 25' ' ' LYS . 3.2 p -129.96 31.62 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 1.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.564 ' HE3' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -163.36 133.22 4.26 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.546 1.154 . . . . 1.0 109.213 179.861 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.105 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 11.9 t -71.34 137.49 48.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.431 1.082 . . . . 1.0 108.281 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.427 ' CB ' HG13 ' A' ' 22' ' ' ILE . 0.9 OUTLIER -128.17 129.32 46.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 1.0 110.211 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.654 ' CB ' HD11 ' A' ' 17' ' ' LEU . 4.0 m -89.56 136.94 32.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 108.347 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.426 HG23 HD21 ' A' ' 18' ' ' LEU . 12.3 m -144.3 154.5 15.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 1.0 109.266 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.34 -169.63 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.642 1.214 . . . . 1.0 109.296 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 1.0 109.507 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.501 HG22 HG13 ' A' ' 2' ' ' VAL . 15.9 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.394 -0.225 . . . . 1.0 110.394 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.501 HG13 HG22 ' A' ' 1' ' ' THR . 35.7 m -150.89 176.23 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.278 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -134.71 140.24 45.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.417 1.073 . . . . 1.0 108.379 179.874 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -74.17 125.91 29.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 1.0 109.276 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 6' ' ' ARG . 7.2 tt -68.2 -66.96 0.5 Allowed 'General case' 0 C--N 1.322 -0.598 0 O-C-N 124.518 1.136 . . . . 1.0 109.378 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.439 ' N ' HD23 ' A' ' 5' ' ' LEU . 3.4 ptm180 -44.47 -38.73 4.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 1.0 110.273 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.0 ttm180 -70.82 -51.78 24.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.637 1.211 . . . . 1.0 110.237 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.072 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -56.73 -50.41 72.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.627 1.204 . . . . 1.0 108.257 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.401 ' OE1' ' O ' ' A' ' 19' ' ' GLY . 13.4 mt-30 -53.78 -52.89 58.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.609 1.193 . . . . 1.0 110.339 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.2 mt -56.24 -30.6 62.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.0 109.318 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -50.01 71.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 1.0 110.021 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 97.0 m -69.14 -36.72 77.74 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.541 1.151 . . . . 1.0 108.383 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -20.86 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 1.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.8 t -52.03 -43.11 63.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 1.0 110.082 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.1 mt -74.92 -21.96 58.89 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.435 1.084 . . . . 1.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.26 -31.7 5.71 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.128 . . . . 1.0 111.042 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.439 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.3 pt? -69.81 -163.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 0.734 . . . . 1.0 109.329 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.56 158.58 31.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 1.0 109.275 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.419 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -146.71 -174.32 18.72 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.408 1.067 . . . . 1.0 110.949 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.51 ' HD2' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.85 143.7 4.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 0.781 . . . . 1.0 109.249 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.355 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.6 OUTLIER -70.96 93.04 0.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.417 1.073 . . . . 1.0 108.249 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.51 HD13 ' HD2' ' A' ' 20' ' ' LYS . 5.0 mm -79.9 101.18 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 1.0 109.13 -179.832 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.5 -82.32 0.04 OUTLIER Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.42 1.075 . . . . 1.0 110.98 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.487 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.61 16.23 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.54 0.788 . . . . 1.0 109.201 -179.927 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.68 118.37 11.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 1.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.072 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 14.1 t -75.03 132.69 41.5 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 114.907 -1.042 . . . . 1.0 108.393 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.456 ' OE1' ' CD1' ' A' ' 22' ' ' ILE . 9.5 pt-20 -119.49 145.23 46.49 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.414 1.071 . . . . 1.0 110.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.439 ' HB3' HD11 ' A' ' 17' ' ' LEU . 6.4 m -108.11 134.54 50.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.396 1.06 . . . . 1.0 108.354 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.404 ' C ' HD12 ' A' ' 17' ' ' LEU . 35.4 m -142.16 155.52 19.16 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.544 1.152 . . . . 1.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.86 -169.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 1.0 109.326 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 1.0 109.566 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.685 HG22 ' H ' ' A' ' 2' ' ' VAL . 4.6 m . . . . . 0 N--CA 1.452 -0.373 0 N-CA-C 110.474 -0.195 . . . . 1.0 110.474 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.685 ' H ' HG22 ' A' ' 1' ' ' THR . 35.3 m -98.26 158.88 3.37 Favored 'Isoleucine or valine' 0 C--N 1.32 -0.681 0 O-C-N 124.518 1.136 . . . . 1.0 109.254 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 2.7 p -92.0 153.52 19.39 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 1.093 . . . . 1.0 108.313 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.444 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 t-20 -69.74 105.36 2.71 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.531 1.144 . . . . 1.0 109.392 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.494 HD11 ' HD2' ' A' ' 20' ' ' LYS . 7.8 tt -70.06 -65.06 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 1.124 . . . . 1.0 109.321 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.442 ' N ' HD23 ' A' ' 5' ' ' LEU . 5.3 mpp_? -45.6 -43.46 12.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.444 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -71.5 -44.24 65.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 1.0 110.307 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 0.8 OUTLIER -57.99 -49.52 76.56 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.622 1.201 . . . . 1.0 108.323 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 1.4 pt20 -61.82 -39.3 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 1.0 110.207 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 43.6 mt -67.7 -28.57 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.3 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.33 -51.76 48.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.988 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.423 ' C ' ' N ' ' A' ' 14' ' ' SER . 1.6 m -62.49 -39.11 92.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 1.0 108.242 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.0 tmt_? -39.94 -29.18 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 1.0 110.257 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.423 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.0 OUTLIER -50.66 -44.45 57.57 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.383 1.052 . . . . 1.0 110.071 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.97 -22.51 59.61 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.314 1.009 . . . . 1.0 109.203 -179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.31 -39.85 2.05 Favored Glycine 0 CA--C 1.532 1.148 0 O-C-N 124.561 1.163 . . . . 1.0 110.936 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.651 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.7 OUTLIER -82.76 162.82 21.61 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.607 0.828 . . . . 1.0 109.29 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.465 ' CD1' ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -78.56 175.76 10.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 1.0 109.264 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.509 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -148.84 84.82 0.17 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.603 1.19 . . . . 1.0 111.032 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLU . 2.1 mmtt -68.11 163.52 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 0.751 . . . . 1.0 109.241 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.394 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 44.5 t -122.98 94.4 4.26 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.429 1.081 . . . . 1.0 108.407 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.12 118.36 35.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.583 1.177 . . . . 1.0 109.182 -179.823 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.19 -88.53 0.12 Allowed Glycine 0 CA--C 1.528 0.898 0 O-C-N 124.507 1.13 . . . . 1.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.73 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.78 29.85 0.16 Allowed 'Isoleucine or valine' 0 N--CA 1.45 -0.432 0 O-C-N 124.361 0.683 . . . . 1.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -142.53 134.66 27.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.0 109.341 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.422 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.7 m -74.91 155.73 37.14 Favored 'General case' 0 C--N 1.32 -0.688 0 O-C-N 124.593 1.183 . . . . 1.0 108.302 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -139.55 101.17 4.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 1.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.651 ' HB3' HD11 ' A' ' 17' ' ' LEU . 91.5 m -75.82 123.01 24.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.166 . . . . 1.0 108.271 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 30.9 m -150.52 161.89 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.407 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -94.91 150.68 19.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 1.0 109.251 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.44 ' O ' ' CD2' ' A' ' 31' ' ' HIS . 7.5 t60 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.346 1.029 . . . . 1.0 109.664 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.712 HG22 HG13 ' A' ' 2' ' ' VAL . 4.8 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.575 0.226 . . . . 1.0 110.403 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.712 HG13 HG22 ' A' ' 1' ' ' THR . 35.5 m -140.54 -179.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.605 0 O-C-N 124.52 1.138 . . . . 1.0 109.191 -179.902 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -131.34 131.6 43.85 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.568 1.168 . . . . 1.0 108.295 179.924 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.415 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 5.9 t-20 -74.09 102.49 4.23 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.656 1.223 . . . . 1.0 109.265 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.668 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.1 tt -60.74 -62.22 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 1.0 109.216 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.668 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.4 OUTLIER -43.14 -42.51 4.13 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.573 1.171 . . . . 1.0 110.268 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.415 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.45 -60.71 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 110.326 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -48.11 -49.45 31.94 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.436 1.085 . . . . 1.0 108.344 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.408 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -60.96 -46.49 90.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.374 1.046 . . . . 1.0 110.355 179.929 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 15.8 mt -59.71 -24.1 63.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 1.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.9 m -79.12 -42.32 26.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 1.0 109.865 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 87.6 m -63.99 -41.64 97.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.609 1.193 . . . . 1.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.32 -22.66 1.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.427 1.079 . . . . 1.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.0 m -53.22 -43.28 67.13 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.484 1.115 . . . . 1.0 109.98 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -75.13 -20.91 59.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 1.0 109.218 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.02 -32.68 5.52 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 1.0 111.011 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.572 HD11 ' CB ' ' A' ' 28' ' ' CYS . 1.3 pt? -70.04 -165.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 0.7 . . . . 1.0 109.395 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.37 158.16 22.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 1.0 109.259 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.68 164.45 20.24 Favored Glycine 0 CA--C 1.529 0.909 0 O-C-N 124.447 1.092 . . . . 1.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.802 ' CG ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -156.33 149.12 23.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 1.0 109.287 -179.901 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.385 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.1 OUTLIER -106.8 107.08 17.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 1.0 108.257 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.802 HD12 ' CG ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -105.51 117.97 52.17 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.516 0 O-C-N 124.509 1.131 . . . . 1.0 109.237 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.28 -88.94 0.33 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.632 1.208 . . . . 1.0 111.045 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.599 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.13 20.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 1.0 109.279 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.7 mtpt -138.06 131.17 30.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 109.253 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.077 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -104.49 142.47 34.55 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.489 1.118 . . . . 1.0 108.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.441 ' HG3' ' CE ' ' A' ' 20' ' ' LYS . 10.9 pt-20 -142.08 162.55 35.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 1.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.572 ' CB ' HD11 ' A' ' 17' ' ' LEU . 5.1 m -105.34 150.73 24.94 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 1.11 . . . . 1.0 108.401 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.435 ' C ' HD12 ' A' ' 17' ' ' LEU . 30.3 m -152.46 146.85 15.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 1.0 109.331 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HD3' HD13 ' A' ' 17' ' ' LEU . 2.3 mmmt -84.57 168.18 15.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 1.0 109.2 -179.863 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.435 ' O ' ' CD2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 1.0 109.529 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.9 m . . . . . 0 N--CA 1.449 -0.487 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -76.24 177.5 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.67 0 O-C-N 124.222 0.951 . . . . 1.0 109.257 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -129.51 121.56 27.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.404 1.065 . . . . 1.0 108.279 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.435 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 13.0 m120 -69.98 113.42 7.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 1.0 109.405 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 17.9 tp -65.2 -73.14 0.13 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.515 1.135 . . . . 1.0 109.248 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -39.81 -36.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 1.0 110.356 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.435 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.66 -55.09 9.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 1.0 110.201 -179.898 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.173 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -55.95 -50.66 70.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 108.342 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.449 ' NE2' ' O ' ' A' ' 19' ' ' GLY . 19.9 mt-30 -51.12 -53.12 37.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.341 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 75.7 mt -58.24 -29.52 65.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.467 1.104 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.04 -43.6 87.06 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.535 1.147 . . . . 1.0 110.009 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.403 ' C ' ' N ' ' A' ' 14' ' ' SER . 92.3 m -70.05 -45.31 67.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.6 -25.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 1.0 110.313 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.403 ' N ' ' C ' ' A' ' 12' ' ' CYS . 34.5 t -53.05 -43.09 66.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 1.0 109.941 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.651 HD23 HD22 ' A' ' 17' ' ' LEU . 21.1 tp -76.53 -21.27 55.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.33 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.75 -32.74 5.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.549 1.156 . . . . 1.0 110.895 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.651 HD22 HD23 ' A' ' 15' ' ' LEU . 2.0 pt? -71.29 -177.74 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 0.749 . . . . 1.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.38 157.66 16.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 1.0 109.241 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.449 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -126.7 153.77 18.96 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.443 1.09 . . . . 1.0 111.01 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.426 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -146.82 143.7 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.607 0.828 . . . . 1.0 109.349 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.321 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.2 OUTLIER -105.29 103.41 12.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 1.0 108.26 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -100.17 111.03 28.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 1.0 109.357 179.896 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 72.11 -91.23 0.53 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.422 1.076 . . . . 1.0 110.921 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -140.73 14.86 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.512 0.772 . . . . 1.0 109.302 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 28.9 mtpt -132.83 125.32 29.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 109.333 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.173 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -97.57 147.03 24.7 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.543 1.152 . . . . 1.0 108.374 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -139.61 149.39 43.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.166 . . . . 1.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.598 ' CB ' HD11 ' A' ' 17' ' ' LEU . 13.3 m -100.43 126.95 46.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 1.0 108.224 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 23.0 m -134.01 147.5 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 1.0 109.277 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 32.4 mttp -82.39 -155.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.349 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 64.6 t60 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.15 . . . . 1.0 109.683 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.1 p . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.425 -0.213 . . . . 1.0 110.425 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -151.71 155.54 6.87 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.65 0 O-C-N 124.446 1.091 . . . . 1.0 109.334 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 p -90.0 157.39 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 1.0 108.386 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.429 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 8.9 m120 -69.85 99.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 109.238 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.672 HD23 ' N ' ' A' ' 6' ' ' ARG . 4.5 tt -59.46 -68.29 0.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.563 1.165 . . . . 1.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.672 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 mpp_? -41.7 -40.5 2.0 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.621 1.2 . . . . 1.0 110.328 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.429 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 12.9 ttp180 -70.12 -54.31 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 1.0 110.248 -179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.5 OUTLIER -55.64 -46.68 77.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.466 1.104 . . . . 1.0 108.3 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.618 ' OE1' HD21 ' A' ' 5' ' ' LEU . 28.3 mt-30 -52.98 -54.14 39.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 1.0 110.38 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 97.8 mt -59.31 -28.2 66.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.438 1.086 . . . . 1.0 109.288 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.1 p -65.55 -46.12 80.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.471 1.107 . . . . 1.0 109.995 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 55.1 m -70.07 -46.74 64.3 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.602 1.189 . . . . 1.0 108.314 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.5 ttt-85 -50.54 -36.53 34.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 1.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.6 p -53.27 -40.86 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.0 109.986 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.25 -22.76 59.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 1.0 109.284 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.41 -32.85 4.72 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.548 1.155 . . . . 1.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.656 HD11 ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -83.99 164.64 19.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.403 0.707 . . . . 1.0 109.342 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.615 HD22 ' HB3' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -86.8 163.61 17.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 1.0 109.234 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -149.98 173.21 29.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.59 1.181 . . . . 1.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.608 ' HE3' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -170.23 161.11 8.2 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.551 0.794 . . . . 1.0 109.232 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.3 m -83.98 112.1 19.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 1.0 108.397 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.608 HD13 ' HE3' ' A' ' 20' ' ' LYS . 3.8 mm -98.62 95.47 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.13 -179.891 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.95 -92.99 0.21 Allowed Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.531 1.144 . . . . 1.0 110.894 179.772 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 5.2 p -124.77 16.45 4.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 1.0 109.379 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.9 mtpt -149.5 129.31 13.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.419 1.074 . . . . 1.0 109.386 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.446 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.8 p -91.9 138.72 31.32 Favored 'General case' 0 C--N 1.321 -0.67 0 O-C-N 124.631 1.207 . . . . 1.0 108.425 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -127.32 164.88 20.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.366 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.656 ' HB2' HD11 ' A' ' 17' ' ' LEU . 8.7 m -114.25 140.63 48.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.406 1.066 . . . . 1.0 108.382 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.414 ' O ' HD23 ' A' ' 18' ' ' LEU . 22.8 m -143.4 159.08 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.49 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -97.12 155.42 16.83 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 1.0 109.25 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.615 ' HB3' HD22 ' A' ' 18' ' ' LEU . 34.7 t60 . . . . . 0 C--N 1.327 -0.408 0 O-C-N 124.507 1.129 . . . . 1.0 109.564 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.0 m . . . . . 0 N--CA 1.451 -0.422 0 N-CA-C 110.405 -0.22 . . . . 1.0 110.405 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.749 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.3 p -87.73 -154.37 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 1.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 3.0 p -98.75 140.97 32.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 108.292 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.461 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 1.7 m120 -90.37 137.62 32.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 1.0 109.359 179.883 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.638 HD22 ' HB3' ' A' ' 21' ' ' CYS . 1.3 mm? -70.41 -74.7 0.13 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.609 1.193 . . . . 1.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mpt_? -43.8 -37.63 2.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.322 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.461 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 3.0 tmt_? -64.91 -56.72 11.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 1.0 110.279 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.7 m -58.9 -47.83 83.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 1.0 108.237 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.515 ' NE2' HD12 ' A' ' 5' ' ' LEU . 51.7 mt-30 -57.88 -59.81 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 110.267 -179.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 58.7 mt -52.25 -29.63 23.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.595 1.184 . . . . 1.0 109.279 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.8 t -66.15 -47.05 75.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 1.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 98.8 m -69.04 -40.63 78.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 1.0 108.306 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.0 -23.58 2.11 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.536 1.148 . . . . 1.0 110.237 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 41.9 t -51.23 -44.86 61.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 1.0 110.032 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.6 mt -76.92 -20.21 56.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 1.0 109.269 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.18 -32.92 5.54 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.554 1.159 . . . . 1.0 111.009 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -69.87 179.4 2.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.415 0.714 . . . . 1.0 109.375 179.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.66 156.31 19.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 1.0 109.311 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.13 -171.32 16.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.437 1.086 . . . . 1.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.663 ' CG ' HD11 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -168.99 163.66 11.39 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.479 0.752 . . . . 1.0 109.309 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.189 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -104.63 109.5 21.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 1.0 108.148 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.663 HD11 ' CG ' ' A' ' 20' ' ' LYS . 16.3 mm -97.04 108.81 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.584 1.177 . . . . 1.0 109.213 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.52 -83.63 0.05 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.641 1.213 . . . . 1.0 111.132 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.686 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -142.21 32.37 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 0.722 . . . . 1.0 109.352 179.899 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.3 ttmt -142.39 146.67 35.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.379 1.049 . . . . 1.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.196 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 26.2 m -108.93 132.92 53.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.577 1.173 . . . . 1.0 108.357 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.407 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 4.1 tt0 -123.73 160.31 27.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.557 1.16 . . . . 1.0 110.225 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.672 ' O ' HG13 ' A' ' 29' ' ' VAL . 28.0 m -136.38 143.36 43.98 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.5 1.125 . . . . 1.0 108.354 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.672 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.2 m -159.93 147.27 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 1.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.45 176.62 4.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 1.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 22.7 p80 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.674 -179.961 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 66.5 p . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 110.47 -0.196 . . . . 1.0 110.47 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -135.84 152.87 31.52 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.612 0 O-C-N 124.507 1.129 . . . . 1.0 109.297 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.1 p -78.37 163.5 25.62 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.409 1.068 . . . . 1.0 108.258 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.416 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 38.9 t-20 -69.76 105.11 2.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 1.0 109.282 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.813 HD12 ' HG2' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -56.39 -52.29 65.14 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 1.0 109.36 179.937 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.434 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -52.89 -44.21 66.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.268 -179.942 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -70.8 -46.34 63.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 1.0 110.387 179.884 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.044 ' CB ' ' SG ' ' A' ' 26' ' ' CYS . 0.0 OUTLIER -58.39 -47.87 82.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.0 108.317 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.463 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -61.25 -45.67 93.56 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.557 1.161 . . . . 1.0 110.22 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 50.8 mt -60.84 -27.89 68.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.455 1.097 . . . . 1.0 109.247 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.25 -45.23 61.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 1.0 109.997 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 93.4 m -64.4 -41.66 96.53 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.612 1.195 . . . . 1.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.2 -24.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.4 t -51.84 -41.89 62.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 110.125 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -77.29 -21.57 53.37 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.467 1.104 . . . . 1.0 109.314 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.29 -33.32 5.2 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.547 1.155 . . . . 1.0 110.925 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.516 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.9 pt? -73.2 -179.39 3.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 0.745 . . . . 1.0 109.403 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -103.4 157.72 16.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.098 . . . . 1.0 109.361 179.912 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -141.02 171.62 24.06 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.462 1.101 . . . . 1.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.813 ' HG2' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -164.39 146.73 8.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 1.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 1.7 m -71.37 96.64 1.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 1.0 108.352 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' LYS . 16.7 mm -85.53 103.34 12.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.43 1.081 . . . . 1.0 109.201 -179.834 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.73 -96.73 0.1 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.514 1.134 . . . . 1.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 7.7 p -123.21 23.63 4.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.506 0.768 . . . . 1.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.9 130.73 9.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.62 1.2 . . . . 1.0 109.358 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.044 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 43.7 t -88.58 128.08 35.56 Favored 'General case' 0 C--N 1.321 -0.655 0 O-C-N 124.691 1.244 . . . . 1.0 108.321 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -115.66 151.92 34.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 1.0 110.241 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.634 ' O ' HG13 ' A' ' 29' ' ' VAL . 6.7 m -110.02 145.79 36.42 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 1.0 108.387 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.634 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.4 m -158.94 146.01 7.52 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.569 1.168 . . . . 1.0 109.378 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.6 165.73 23.32 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.476 1.11 . . . . 1.0 109.401 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.455 ' O ' ' CG ' ' A' ' 31' ' ' HIS . 16.7 t-160 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.578 1.174 . . . . 1.0 109.723 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.418 -0.216 . . . . 1.0 110.418 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.3 m -108.35 175.54 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.619 0 O-C-N 124.572 1.17 . . . . 1.0 109.232 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 0.1 OUTLIER -133.46 127.55 33.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 1.0 108.26 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.4 m120 -72.04 109.39 5.81 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.522 1.139 . . . . 1.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 0.4 OUTLIER -70.22 -60.1 2.48 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.541 1.151 . . . . 1.0 109.283 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -50.33 -43.56 53.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.591 1.182 . . . . 1.0 110.212 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -70.12 -37.58 75.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.604 1.19 . . . . 1.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 3.6 m -64.2 -41.84 96.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 1.0 108.23 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 0.4 OUTLIER -67.52 -44.09 79.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.321 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 78.3 mt -64.93 -26.59 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 p -73.62 -44.63 56.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.087 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.404 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 79.1 m -65.4 -41.43 93.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.184 . . . . 1.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.17 -24.22 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.7 m -51.63 -42.86 62.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.963 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -77.36 -21.4 53.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.439 1.087 . . . . 1.0 109.319 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.47 -33.98 4.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.455 1.097 . . . . 1.0 110.938 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.479 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.1 pt? -70.32 -179.88 2.19 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 0.753 . . . . 1.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -96.82 157.63 15.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -130.61 157.69 22.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.587 1.179 . . . . 1.0 110.907 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.476 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -155.86 124.7 6.03 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.591 0.818 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 4.2 t -72.88 109.28 6.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 1.0 108.291 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.476 HG13 ' CE ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -95.43 114.26 31.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 1.0 109.177 -179.902 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.58 -85.85 0.07 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.405 1.065 . . . . 1.0 111.002 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.78 32.14 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.593 0.819 . . . . 1.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 22' ' ' ILE . 19.5 ttpt -143.23 148.51 36.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 1.0 109.242 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.6 m -89.71 127.27 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 1.0 108.333 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' SG ' ' A' ' 12' ' ' CYS . 0.0 OUTLIER -114.16 154.73 27.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 1.0 110.287 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HB3' HD11 ' A' ' 17' ' ' LEU . 58.5 m -130.35 130.13 44.03 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 1.0 108.334 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.431 HG13 ' O ' ' A' ' 28' ' ' CYS . 15.8 m -153.04 146.39 14.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 1.0 109.343 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.1 tptp -71.82 170.25 14.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.105 . . . . 1.0 109.638 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.46 -0.2 . . . . 1.0 110.46 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.747 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -80.17 -153.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.322 -0.613 0 O-C-N 124.523 1.14 . . . . 1.0 109.158 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.0 OUTLIER -134.64 122.28 22.05 Favored 'General case' 0 N--CA 1.45 -0.428 0 O-C-N 124.38 1.05 . . . . 1.0 108.368 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.451 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 7.4 m-20 -78.85 131.92 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 1.0 109.42 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.589 HD12 HE22 ' A' ' 9' ' ' GLN . 3.7 mm? -63.86 -62.28 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 1.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -48.79 -38.56 22.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.427 1.08 . . . . 1.0 110.352 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.451 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -62.08 -56.49 18.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 1.0 110.351 179.879 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 2.1 m -61.75 -46.36 89.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.402 1.064 . . . . 1.0 108.348 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.589 HE22 HD12 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -58.47 -61.57 2.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 1.134 . . . . 1.0 110.29 179.952 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.791 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.6 OUTLIER -54.43 -29.88 50.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 1.0 109.333 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.66 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.6 -56.94 15.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.0 109.949 179.945 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.413 ' C ' ' O ' ' A' ' 17' ' ' LEU . 61.8 m -63.34 -47.24 82.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 39.2 ttm-85 -52.37 -26.81 13.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 1.0 110.293 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -53.02 -51.93 60.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 1.0 109.94 -179.92 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.07 -17.58 59.58 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.626 1.204 . . . . 1.0 109.351 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.72 -33.98 4.24 Favored Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.35 1.031 . . . . 1.0 111.089 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -69.27 156.0 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 0.736 . . . . 1.0 109.272 179.924 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.656 HD23 ' HA ' ' A' ' 30' ' ' LYS . 0.2 OUTLIER -78.07 164.64 24.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.644 1.215 . . . . 1.0 109.336 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.436 ' O ' ' HD3' ' A' ' 20' ' ' LYS . . . -130.92 159.56 23.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.441 1.088 . . . . 1.0 111.08 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.436 ' HD3' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -154.02 111.65 3.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 1.0 109.266 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.4 t -82.48 85.05 7.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 1.0 108.305 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -77.98 116.18 21.16 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.485 0 O-C-N 124.364 1.04 . . . . 1.0 109.123 -179.842 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.48 -82.27 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.36 1.037 . . . . 1.0 111.053 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.765 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.65 31.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.561 0.801 . . . . 1.0 109.246 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.0 mtpt -143.02 133.41 24.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.423 1.077 . . . . 1.0 109.362 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.176 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 4.4 m -75.47 142.79 42.86 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 1.0 108.323 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.7 OUTLIER -133.42 117.61 17.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.381 1.05 . . . . 1.0 110.301 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.501 ' O ' HG13 ' A' ' 29' ' ' VAL . 84.6 m -91.96 131.47 37.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 108.334 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.501 HG13 ' O ' ' A' ' 28' ' ' CYS . 1.9 m -153.97 175.52 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.4 0 O-C-N 124.406 1.066 . . . . 1.0 109.226 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.656 ' HA ' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -139.62 178.91 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 1.0 109.283 -179.92 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.2 m80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.554 179.988 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.407 HG22 HG23 ' A' ' 2' ' ' VAL . 19.0 m . . . . . 0 N--CA 1.45 -0.454 0 N-CA-C 110.421 -0.215 . . . . 1.0 110.421 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 3' ' ' CYS . 18.8 t -115.47 165.7 10.39 Favored 'Isoleucine or valine' 0 C--N 1.321 -0.654 0 O-C-N 124.603 1.189 . . . . 1.0 109.229 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' N ' HG12 ' A' ' 2' ' ' VAL . 20.2 p -79.2 146.82 32.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 1.0 108.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.426 ' CB ' ' HB2' ' A' ' 7' ' ' ARG . 3.0 m120 -84.22 126.51 33.22 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.492 1.12 . . . . 1.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.434 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.0 OUTLIER -69.98 -60.61 2.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.265 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ptm180 -48.8 -43.46 38.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.345 1.028 . . . . 1.0 110.308 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.426 ' HB2' ' CB ' ' A' ' 4' ' ' ASN . 2.8 mtt85 -70.51 -37.11 74.1 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 1.0 110.259 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.1 m -67.58 -42.2 82.92 Favored 'General case' 0 C--N 1.323 -0.578 0 O-C-N 124.52 1.137 . . . . 1.0 108.364 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -67.51 -42.9 82.07 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.638 1.212 . . . . 1.0 110.172 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.788 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.87 -29.58 70.05 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.383 1.052 . . . . 1.0 109.258 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 t -71.06 -44.26 66.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 1.0 110.049 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 6.9 m -66.76 -42.29 86.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 1.0 108.272 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -53.74 -25.83 20.48 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.434 1.084 . . . . 1.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -52.07 -46.58 65.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.418 1.074 . . . . 1.0 109.907 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.78 -20.59 59.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.395 1.059 . . . . 1.0 109.271 -179.886 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.89 -33.37 4.78 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.753 HD21 ' HB3' ' A' ' 28' ' ' CYS . 0.0 OUTLIER -77.19 160.11 29.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.747 . . . . 1.0 109.263 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -85.5 162.3 19.0 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.514 1.134 . . . . 1.0 109.322 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.404 ' CA ' ' O ' ' A' ' 27' ' ' GLU . . . -154.0 176.75 31.78 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.384 1.052 . . . . 1.0 110.999 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.528 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -165.89 155.15 11.87 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.493 0.76 . . . . 1.0 109.275 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 12.0 t -86.82 102.48 14.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.591 1.182 . . . . 1.0 108.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.528 HD12 ' HD2' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -94.74 111.84 26.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 1.0 109.212 -179.894 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.99 -84.47 0.22 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.533 1.146 . . . . 1.0 110.919 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.694 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.62 24.28 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 0.786 . . . . 1.0 109.218 -179.89 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 15.3 ptmt -142.63 135.18 27.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 1.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.9 m -73.03 138.24 45.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 1.0 108.277 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.404 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -117.11 153.36 32.91 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.318 1.011 . . . . 1.0 110.216 -179.886 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.753 ' HB3' HD21 ' A' ' 17' ' ' LEU . 29.6 m -123.9 127.17 47.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 1.0 108.279 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.429 ' N ' HD11 ' A' ' 17' ' ' LEU . 12.1 m -150.81 165.25 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.491 1.119 . . . . 1.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.482 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -120.65 -166.0 1.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 1.0 109.414 179.937 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.482 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 1.7 p-80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 1.0 109.509 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.45 -0.445 0 N-CA-C 110.406 -0.22 . . . . 1.0 110.406 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.77 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -83.55 -153.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.579 0 O-C-N 124.582 1.176 . . . . 1.0 109.215 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.77 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -132.81 132.83 42.62 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.554 1.159 . . . . 1.0 108.348 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.441 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 m120 -73.62 103.73 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 1.0 109.234 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.687 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 8.1 tt -63.75 -64.84 0.79 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.6 mpp_? -45.18 -38.71 5.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.421 1.076 . . . . 1.0 110.299 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.441 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.2 tpp180 -70.38 -40.76 73.79 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.065 . . . . 1.0 110.266 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -64.97 -44.27 89.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 1.0 108.229 -179.81 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.505 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 26.0 mt-30 -60.28 -51.95 67.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 1.0 110.201 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 83.6 mt -61.6 -27.7 68.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 1.0 109.344 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.44 -55.63 19.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 1.0 110.041 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.419 ' C ' ' N ' ' A' ' 14' ' ' SER . 99.6 m -62.72 -39.45 94.09 Favored 'General case' 0 N--CA 1.45 -0.435 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -29.14 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.624 1.202 . . . . 1.0 110.346 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.419 ' N ' ' C ' ' A' ' 12' ' ' CYS . 3.4 m -53.23 -42.73 66.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 1.0 110.01 179.9 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.4 OUTLIER -77.0 -20.31 56.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 1.0 109.242 -179.882 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.58 -34.42 4.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.571 1.17 . . . . 1.0 111.021 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.492 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.3 pt? -81.78 171.24 14.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 0.753 . . . . 1.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.699 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.2 OUTLIER -80.15 168.14 19.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 1.0 109.198 -179.916 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.505 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.43 76.93 0.34 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.574 1.171 . . . . 1.0 111.171 179.892 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.687 ' NZ ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -69.55 135.37 49.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.581 0.812 . . . . 1.0 109.311 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.42 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 35.5 t -93.57 98.95 11.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 1.0 108.35 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.2 mm -89.35 117.43 32.67 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.462 0 O-C-N 124.579 1.174 . . . . 1.0 109.181 -179.791 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 63.28 -90.91 0.08 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.424 1.078 . . . . 1.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.724 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -142.84 33.87 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 0.737 . . . . 1.0 109.302 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 25.5 mtpt -145.87 131.9 19.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 1.0 109.29 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.1 m -75.72 129.29 36.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.415 1.072 . . . . 1.0 108.282 -179.871 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -117.67 118.66 32.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.492 ' HB3' HD11 ' A' ' 17' ' ' LEU . 82.5 m -88.49 124.34 33.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.62 1.2 . . . . 1.0 108.263 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.699 ' O ' HD23 ' A' ' 18' ' ' LEU . 1.2 m -152.21 148.98 14.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.183 . . . . 1.0 109.262 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.475 ' O ' HD23 ' A' ' 18' ' ' LEU . 30.4 mttm -79.01 -155.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 10.4 t60 . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.562 1.164 . . . . 1.0 109.573 179.969 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.578 HG22 HG23 ' A' ' 2' ' ' VAL . 19.5 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.569 -0.16 . . . . 1.0 110.569 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.578 HG23 HG22 ' A' ' 1' ' ' THR . 21.3 t -120.88 170.6 10.67 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.611 0 O-C-N 124.716 1.26 . . . . 1.0 109.309 179.902 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.528 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -130.79 124.45 31.41 Favored 'General case' 0 C--N 1.322 -0.611 0 O-C-N 124.595 1.185 . . . . 1.0 108.324 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.418 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 11.0 t-20 -75.13 115.78 15.14 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.547 1.154 . . . . 1.0 109.305 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.822 HD22 ' HB3' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.34 -62.72 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.369 1.043 . . . . 1.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? -44.63 -42.83 7.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 1.0 110.199 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.418 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 2.1 ttm180 -70.57 -60.22 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.139 ' SG ' ' CB ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -47.31 -52.87 15.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 108.238 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.468 ' CG ' ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -54.26 -49.47 69.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.322 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 9' ' ' GLN . 63.5 mt -64.1 -24.37 67.67 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.4 1.063 . . . . 1.0 109.341 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.66 -53.04 46.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 1.0 109.998 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 61.5 m -70.41 -37.14 74.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 1.0 108.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -18.89 4.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 1.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.9 p -54.34 -34.28 60.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 1.0 110.043 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -81.33 -21.5 39.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 1.0 109.37 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.11 -30.24 5.91 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.538 1.149 . . . . 1.0 111.055 -179.91 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.673 ' H ' HD23 ' A' ' 17' ' ' LEU . 1.5 pt? -69.23 -160.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.617 0.834 . . . . 1.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.74 157.0 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 1.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -131.25 140.47 11.81 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.476 1.11 . . . . 1.0 110.949 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.458 ' O ' ' HA ' ' A' ' 26' ' ' CYS . 20.9 mmtt -128.25 159.26 35.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 0.713 . . . . 1.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.822 ' HB3' HD22 ' A' ' 5' ' ' LEU . 5.6 t -118.03 102.11 8.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.66 1.225 . . . . 1.0 108.206 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -99.28 117.94 45.13 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.494 0 O-C-N 124.502 1.127 . . . . 1.0 109.215 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.68 -86.31 0.36 Allowed Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.541 1.15 . . . . 1.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.611 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.76 20.51 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.434 0.726 . . . . 1.0 109.354 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -135.66 145.51 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.512 1.132 . . . . 1.0 109.292 -179.895 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.139 ' CB ' ' SG ' ' A' ' 8' ' ' CYS . 3.8 t -86.02 156.66 20.34 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 1.0 108.387 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -142.54 113.55 7.59 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.42 1.075 . . . . 1.0 110.251 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 17' ' ' LEU . 22.1 m -81.43 124.48 29.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.404 1.065 . . . . 1.0 108.305 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.543 ' C ' HD12 ' A' ' 17' ' ' LEU . 2.1 m -145.08 147.6 18.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.555 1.159 . . . . 1.0 109.232 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.535 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.0 OUTLIER -82.8 165.8 19.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 1.0 109.397 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.1 t60 . . . . . 0 C--N 1.323 -0.555 0 O-C-N 124.492 1.12 . . . . 1.0 109.646 179.958 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.429 -0.212 . . . . 1.0 110.429 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.507 ' HB ' HG23 ' A' ' 24' ' ' VAL . 48.6 t -98.91 -3.77 9.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.584 0 O-C-N 124.505 1.128 . . . . 1.0 109.497 179.893 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -136.07 162.69 32.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 1.0 108.323 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.449 ' N ' ' SG ' ' A' ' 3' ' ' CYS . 2.6 m120 -74.11 127.66 33.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.5 tt -70.74 -62.72 1.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 1.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -49.49 -41.09 39.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 1.103 . . . . 1.0 110.209 -179.887 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.402 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 20.8 ttt-85 -56.94 -57.67 11.5 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 1.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 1.1 m -61.72 -36.35 80.7 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.554 1.159 . . . . 1.0 108.331 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.476 ' CG ' ' O ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -64.12 -67.09 0.46 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 1.0 110.304 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 11' ' ' SER . 3.4 pp -46.4 -33.02 3.58 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.441 1.088 . . . . 1.0 109.289 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.697 ' N ' HD12 ' A' ' 10' ' ' LEU . 52.1 m -62.97 -49.37 75.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.576 1.172 . . . . 1.0 109.939 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 72.2 m -69.07 -34.73 75.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.403 1.064 . . . . 1.0 108.384 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.5 ttm-85 -54.0 -19.33 4.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 1.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 21.1 t -52.27 -43.89 64.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 1.0 109.923 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -76.53 -21.29 55.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 1.0 109.376 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.03 -31.67 5.96 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.589 1.181 . . . . 1.0 110.903 179.881 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.751 HD13 ' HD3' ' A' ' 30' ' ' LYS . 2.6 pt? -69.23 -177.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.603 0.825 . . . . 1.0 109.332 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -111.06 152.87 26.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 1.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.476 ' O ' ' CG ' ' A' ' 9' ' ' GLN . . . -139.97 -172.62 12.87 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.613 1.196 . . . . 1.0 110.968 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.578 ' HD2' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -166.67 151.59 7.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.601 0.824 . . . . 1.0 109.253 -179.944 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 t -95.63 90.21 5.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 1.0 108.245 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.584 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -70.61 105.63 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.512 1.132 . . . . 1.0 109.17 -179.85 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.72 -76.93 0.03 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 1.0 110.952 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.732 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.4 OUTLIER -149.97 33.75 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 0.737 . . . . 1.0 109.302 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -148.0 127.27 13.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 1.0 109.361 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.188 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 8.9 m -74.21 153.71 39.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 1.0 108.319 -179.908 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.405 ' O ' ' HA2' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -152.74 116.49 4.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 110.251 -179.889 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.63 ' O ' HG13 ' A' ' 29' ' ' VAL . 3.9 m -91.63 149.08 21.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 1.0 108.35 179.876 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.63 HG13 ' O ' ' A' ' 28' ' ' CYS . 17.8 m -158.76 146.97 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 1.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 17' ' ' LEU . 4.6 mmmm -85.54 171.9 11.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.413 1.071 . . . . 1.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 109.622 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.931 HG22 HG23 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.424 -0.213 . . . . 1.0 110.424 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.931 HG23 HG22 ' A' ' 1' ' ' THR . 25.6 t -144.63 169.87 8.2 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.568 0 O-C-N 124.553 1.158 . . . . 1.0 109.127 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.528 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -133.52 127.67 33.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 1.0 108.336 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.423 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 9.2 t-20 -74.5 112.82 11.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 109.358 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.787 HD21 ' OE1' ' A' ' 9' ' ' GLN . 8.9 tt -69.56 -59.53 2.91 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.465 1.103 . . . . 1.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.4 ptm180 -46.53 -42.36 15.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.655 1.222 . . . . 1.0 110.316 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.423 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 4.0 ttm180 -70.03 -40.51 75.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.522 1.139 . . . . 1.0 110.27 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -65.3 -41.31 94.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.59 1.181 . . . . 1.0 108.29 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.787 ' OE1' HD21 ' A' ' 5' ' ' LEU . 20.2 mt-30 -65.62 -66.38 0.55 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 1.0 110.233 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.406 HD21 ' HA ' ' A' ' 7' ' ' ARG . 4.3 pp -47.96 -32.46 6.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.665 1.228 . . . . 1.0 109.282 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 m -61.89 -61.07 2.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 1.0 109.946 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' C ' ' N ' ' A' ' 14' ' ' SER . 65.7 m -56.11 -38.85 71.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.421 1.075 . . . . 1.0 108.191 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.87 -27.9 0.14 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 1.0 110.283 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.5 m -53.62 -41.34 66.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 1.0 110.054 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.44 -19.85 48.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 117.41 -33.82 4.82 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.381 1.051 . . . . 1.0 111.067 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.677 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.7 pt? -79.59 174.41 11.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.764 . . . . 1.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -86.57 164.7 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.07 . . . . 1.0 109.345 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.491 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.96 76.51 0.34 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.481 1.113 . . . . 1.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.573 ' CD ' HD11 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -68.54 166.59 16.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 0.824 . . . . 1.0 109.327 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.4 t -125.88 95.76 4.53 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.661 1.225 . . . . 1.0 108.333 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mp -91.94 117.68 35.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 1.0 109.154 -179.877 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.98 -88.06 0.14 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 1.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -146.77 27.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 1.0 109.245 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -138.05 133.5 33.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 1.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 5.1 m -81.38 121.56 26.38 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.563 1.164 . . . . 1.0 108.167 -179.897 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -104.14 116.82 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 1.0 110.372 179.888 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.677 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.4 m -92.87 129.51 38.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 108.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.855 ' O ' HD23 ' A' ' 18' ' ' LEU . 3.8 m -158.72 153.65 5.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.1 tptp -73.18 168.99 17.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 1.0 109.347 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.4 t60 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 1.0 109.64 179.918 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 19.1 p . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.544 0.211 . . . . 1.0 110.445 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -131.59 168.15 24.61 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.556 0 O-C-N 124.459 1.099 . . . . 1.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 7.9 p -90.26 152.05 21.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.552 1.157 . . . . 1.0 108.228 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.436 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -69.88 85.39 0.5 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.491 1.12 . . . . 1.0 109.373 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.614 HD21 ' OE1' ' A' ' 9' ' ' GLN . 1.5 tt -64.86 -66.58 0.52 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 1.0 109.311 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.547 ' N ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.39 -41.11 4.01 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.449 1.093 . . . . 1.0 110.298 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -70.6 -48.21 56.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 1.0 110.382 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -59.39 -46.28 89.12 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.151 . . . . 1.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.614 ' OE1' HD21 ' A' ' 5' ' ' LEU . 9.3 mt-30 -56.31 -55.51 32.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.59 1.181 . . . . 1.0 110.359 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 76.0 mt -60.3 -27.13 67.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.674 1.233 . . . . 1.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -51.11 65.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 1.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 39.8 m -70.41 -39.89 74.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.373 1.045 . . . . 1.0 108.219 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 16' ' ' GLY . 0.0 OUTLIER -57.4 -31.87 66.26 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.391 1.057 . . . . 1.0 110.412 179.933 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 25.0 p -51.15 -35.68 37.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.153 . . . . 1.0 109.978 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -75.75 -24.51 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 1.0 109.336 -179.918 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' ARG . . . 124.23 -34.53 3.5 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.951 HD11 ' HB3' ' A' ' 28' ' ' CYS . 1.1 pt? -69.75 -150.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.359 0.682 . . . . 1.0 109.357 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.672 HD11 ' NZ ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -124.99 161.36 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 1.0 109.33 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' NE2' ' A' ' 9' ' ' GLN . . . -133.98 147.06 18.93 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.518 1.137 . . . . 1.0 110.916 -179.936 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.672 ' NZ ' HD11 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -134.81 162.75 31.5 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 0.788 . . . . 1.0 109.204 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.301 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 45.9 t -131.59 91.52 3.01 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.411 1.07 . . . . 1.0 108.387 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -87.66 113.72 25.37 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.456 0 O-C-N 124.529 1.143 . . . . 1.0 109.189 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.84 -92.87 0.47 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.609 1.193 . . . . 1.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -137.65 12.5 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 mtpt -123.95 134.59 53.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.341 1.026 . . . . 1.0 109.444 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 0.8 OUTLIER -111.47 150.68 29.55 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.652 1.22 . . . . 1.0 108.241 -179.893 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -144.69 159.61 42.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 1.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.951 ' HB3' HD11 ' A' ' 17' ' ' LEU . 62.5 m -106.78 119.91 40.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.105 . . . . 1.0 108.341 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.436 ' C ' HD12 ' A' ' 17' ' ' LEU . 34.4 m -132.2 148.29 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.5 mttm -85.62 -155.01 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 1.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.427 1.079 . . . . 1.0 109.537 -179.932 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.578 0.227 . . . . 1.0 110.414 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.768 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -158.74 -152.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.385 1.053 . . . . 1.0 109.218 -179.895 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.768 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -131.84 123.89 28.48 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 1.155 . . . . 1.0 108.231 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.484 ' O ' ' ND2' ' A' ' 4' ' ' ASN . 1.5 p-10 -69.84 100.47 1.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.153 . . . . 1.0 109.407 179.907 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.569 HD11 ' CE ' ' A' ' 20' ' ' LYS . 2.3 tt -69.59 -39.14 77.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 1.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.7 -53.85 46.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.61 -38.39 73.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 1.0 110.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -60.43 -44.6 95.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 1.0 108.299 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG2' ' N ' ' A' ' 10' ' ' LEU . 1.4 pt20 -67.85 -37.95 82.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.429 ' N ' ' HG2' ' A' ' 9' ' ' GLN . 54.4 mt -70.1 -22.83 62.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.3 p -76.59 -47.39 22.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 1.0 109.988 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.407 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 97.3 m -66.07 -36.88 84.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 1.0 108.207 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.83 -30.13 63.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 110.355 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.6 p -51.7 -35.03 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 110.012 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -77.96 -23.67 48.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 1.0 109.212 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.38 -36.44 3.4 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.475 1.109 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.806 HD11 ' HB3' ' A' ' 28' ' ' CYS . 2.4 pt? -69.73 -160.24 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 0.769 . . . . 1.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.37 157.84 26.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.676 1.235 . . . . 1.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.433 ' O ' ' HD2' ' A' ' 20' ' ' LYS . . . -119.46 166.63 13.29 Favored Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.411 1.07 . . . . 1.0 111.003 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.569 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -162.55 131.22 4.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 1.0 109.306 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 t -93.47 99.93 12.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 1.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.68 123.65 41.99 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.555 0 O-C-N 124.581 1.176 . . . . 1.0 109.241 -179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 62.97 -89.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.35 1.031 . . . . 1.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.727 HG13 ' O ' ' A' ' 24' ' ' VAL . 0.5 OUTLIER -144.99 35.49 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 0.759 . . . . 1.0 109.275 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 143.69 28.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 1.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.1 m -79.26 153.75 29.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.53 1.144 . . . . 1.0 108.271 -179.861 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.49 160.62 39.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 1.0 110.211 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.806 ' HB3' HD11 ' A' ' 17' ' ' LEU . 69.6 m -133.61 122.5 23.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.39 1.056 . . . . 1.0 108.262 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 24.9 m -138.55 146.45 26.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.623 1.202 . . . . 1.0 109.223 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -83.29 -155.64 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.612 1.195 . . . . 1.0 109.359 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.571 1.17 . . . . 1.0 109.52 -179.955 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.886 HG23 HG23 ' A' ' 24' ' ' VAL . 1.4 p -109.97 -154.82 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.578 0 O-C-N 124.698 1.249 . . . . 1.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 0.5 OUTLIER -105.07 151.99 23.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.404 1.065 . . . . 1.0 108.329 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 1.4 m120 -71.82 136.22 46.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 1.0 109.379 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.426 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -70.1 -73.77 0.15 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 1.0 109.337 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -45.99 -45.23 15.62 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.481 1.113 . . . . 1.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -61.9 -43.57 98.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.13 -45.15 77.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 1.0 108.319 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.503 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.0 OUTLIER -61.51 -41.59 97.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 1.0 110.394 179.93 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.714 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -69.71 -28.29 65.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 1.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.8 m -64.22 -53.18 53.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 1.0 110.094 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' C ' ' N ' ' A' ' 14' ' ' SER . 19.6 m -66.46 -36.01 81.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.441 1.088 . . . . 1.0 108.226 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 -28.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 1.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.421 ' N ' ' C ' ' A' ' 12' ' ' CYS . 22.9 p -51.89 -38.73 57.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 1.0 110.009 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -78.07 -22.55 48.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.405 1.066 . . . . 1.0 109.37 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.9 -35.84 3.67 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 1.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.452 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -81.27 167.59 19.39 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.528 0.781 . . . . 1.0 109.356 179.94 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.445 HD11 ' HB2' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -81.29 164.85 21.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.495 1.122 . . . . 1.0 109.26 -179.885 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.503 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -136.49 74.85 0.41 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 1.0 111.054 179.929 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.6 OUTLIER -72.11 115.01 10.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 0.781 . . . . 1.0 109.283 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.449 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.6 t -74.9 96.6 3.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 1.0 108.362 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -93.73 119.15 41.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.579 1.174 . . . . 1.0 109.186 -179.855 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.801 ' O ' HG21 ' A' ' 2' ' ' VAL . . . 68.28 -89.8 0.22 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.0 111.001 179.9 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.886 HG23 HG23 ' A' ' 2' ' ' VAL . 0.3 OUTLIER -146.49 27.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 1.0 109.307 179.892 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.44 132.23 27.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 1.0 109.372 179.875 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.4 m -69.98 119.14 13.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.629 1.206 . . . . 1.0 108.329 -179.909 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.504 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 1.6 tp10 -92.35 94.19 9.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 1.0 110.247 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HB3' HD11 ' A' ' 17' ' ' LEU . 95.9 m -82.38 110.57 17.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 1.0 108.351 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 21.2 m -152.02 154.47 8.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.431 1.082 . . . . 1.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.423 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 2.3 tptp -73.59 170.63 14.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.107 . . . . 1.0 109.372 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.466 1.103 . . . . 1.0 109.612 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.458 -0.201 . . . . 1.0 110.458 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.496 HG12 ' N ' ' A' ' 3' ' ' CYS . 23.5 t -116.88 167.88 9.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.475 1.109 . . . . 1.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.496 ' N ' HG12 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -124.72 137.06 54.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 1.0 108.423 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.437 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 2.4 m120 -79.4 137.05 37.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.409 1.068 . . . . 1.0 109.343 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.919 HD22 ' HB2' ' A' ' 21' ' ' CYS . 0.2 OUTLIER -66.84 -80.27 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.594 1.184 . . . . 1.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -40.84 -28.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 1.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.437 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 2.6 tpt180 -67.61 -65.33 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 1.0 110.343 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.1 OUTLIER -60.74 -31.66 70.97 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.41 1.069 . . . . 1.0 108.288 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -64.44 -67.71 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 1.0 110.256 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 10' ' ' LEU . 1.9 pp -49.87 -30.74 10.58 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.423 1.077 . . . . 1.0 109.339 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.545 ' N ' HD12 ' A' ' 10' ' ' LEU . 10.6 t -63.89 -49.72 71.59 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 1.0 109.934 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 28' ' ' CYS . 95.1 m -65.6 -44.04 87.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 1.0 108.37 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.1 ttp180 -47.03 -25.52 0.83 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.418 1.074 . . . . 1.0 110.203 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 30.8 t -53.29 -42.14 66.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 1.0 110.079 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mp -76.27 -21.5 56.23 Favored 'General case' 0 C--N 1.327 -0.392 0 O-C-N 124.456 1.098 . . . . 1.0 109.341 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.2 -31.45 6.03 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.496 1.122 . . . . 1.0 111.008 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.451 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 1.9 pt? -72.7 -169.47 0.56 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.431 0.724 . . . . 1.0 109.277 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.23 158.39 19.01 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 1.0 109.378 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -139.77 173.72 22.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.414 1.072 . . . . 1.0 111.034 179.931 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.474 ' CE ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -169.63 161.26 9.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 1.0 109.259 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.919 ' HB2' HD22 ' A' ' 5' ' ' LEU . 6.1 m -97.85 114.11 26.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 1.0 108.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.544 HG22 ' O ' ' A' ' 22' ' ' ILE . 0.2 OUTLIER -102.35 106.95 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.275 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 59.46 -93.35 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 1.0 111.03 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 4.6 p -125.88 13.68 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 109.268 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.0 mtpp -144.3 131.03 20.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 1.0 109.381 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 25.7 p -98.56 154.12 18.15 Favored 'General case' 0 C--N 1.321 -0.65 0 O-C-N 124.505 1.128 . . . . 1.0 108.387 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -137.29 167.66 21.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.587 1.179 . . . . 1.0 110.301 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 1.215 ' SG ' ' SG ' ' A' ' 12' ' ' CYS . 40.0 m -126.81 132.67 50.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 1.0 108.327 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 28.0 m -148.91 148.32 15.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 1.0 109.323 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.451 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 0.7 OUTLIER -71.16 176.38 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 1.0 109.226 -179.879 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.591 1.182 . . . . 1.0 109.565 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 110.423 -0.214 . . . . 1.0 110.423 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.761 HG13 ' N ' ' A' ' 3' ' ' CYS . 1.4 p -124.52 -152.82 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.321 -0.673 0 O-C-N 124.4 1.062 . . . . 1.0 109.265 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.761 ' N ' HG13 ' A' ' 2' ' ' VAL . 0.0 OUTLIER -134.79 139.1 44.86 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.642 1.214 . . . . 1.0 108.367 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.438 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER -72.07 99.21 2.25 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.479 1.112 . . . . 1.0 109.259 -179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.425 ' HA ' ' CB ' ' A' ' 21' ' ' CYS . 1.1 tt -70.1 -65.03 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.607 1.192 . . . . 1.0 109.316 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.58 -42.66 11.38 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 110.266 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.489 ' HG2' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.31 -38.71 75.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 1.0 110.341 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.7 m -61.18 -40.7 94.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.518 1.136 . . . . 1.0 108.329 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.489 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 27.0 mt-30 -64.93 -68.12 0.38 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 1.0 110.383 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 7' ' ' ARG . 2.8 pp -50.02 -30.65 11.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 1.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.6 m -61.04 -56.98 14.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 1.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' C ' ' N ' ' A' ' 14' ' ' SER . 84.4 m -63.4 -38.25 90.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 1.0 108.238 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 tpt180 -40.84 -28.57 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.662 1.226 . . . . 1.0 110.199 -179.925 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 12' ' ' CYS . 10.0 m -52.88 -42.51 65.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 1.0 110.047 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.56 -21.26 55.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 1.0 109.338 179.867 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.04 -35.7 3.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.553 1.158 . . . . 1.0 111.075 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.474 HD21 ' HB3' ' A' ' 28' ' ' CYS . 1.4 pt? -81.0 168.76 18.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 0.77 . . . . 1.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.724 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -78.04 167.73 20.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 109.261 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.489 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.37 77.0 0.34 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.627 1.204 . . . . 1.0 111.04 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.44 ' HG2' ' CD1' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.81 141.31 48.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.386 0.698 . . . . 1.0 109.214 -179.909 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.425 ' CB ' ' HA ' ' A' ' 5' ' ' LEU . 2.7 t -95.4 102.06 13.83 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.577 1.173 . . . . 1.0 108.347 179.94 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 24.2 mm -93.43 121.96 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 1.0 109.271 -179.878 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 64.59 -92.12 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.464 1.103 . . . . 1.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.734 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -143.87 32.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 0.802 . . . . 1.0 109.228 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -146.11 142.05 28.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 109.314 179.918 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 4.2 m -79.98 129.5 34.54 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.474 1.109 . . . . 1.0 108.261 -179.869 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -119.64 122.79 42.31 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.51 1.131 . . . . 1.0 110.326 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.507 ' O ' HG13 ' A' ' 29' ' ' VAL . 34.7 m -90.35 126.55 35.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 1.0 108.248 -179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.724 ' O ' HD23 ' A' ' 18' ' ' LEU . 7.7 m -154.53 168.28 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 1.0 109.148 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.41 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 7.4 tmtt? -100.46 148.08 25.15 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 1.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.692 ' HB3' HD22 ' A' ' 18' ' ' LEU . 12.1 t-80 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.59 1.181 . . . . 1.0 109.577 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.629 HG22 HG13 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.448 -0.563 0 N-CA-C 110.449 -0.204 . . . . 1.0 110.449 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.629 HG13 HG22 ' A' ' 1' ' ' THR . 35.4 m -116.84 178.2 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.608 0 O-C-N 124.612 1.195 . . . . 1.0 109.275 179.831 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -135.66 127.85 29.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.465 1.103 . . . . 1.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.424 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 6.6 t-20 -72.91 121.47 20.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 1.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.648 HD11 ' HD3' ' A' ' 20' ' ' LYS . 31.2 tp -70.13 -64.27 0.92 Allowed 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.514 1.134 . . . . 1.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -45.93 -44.4 14.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 1.0 110.249 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' CB ' ' HB3' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -71.12 -41.2 70.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 110.259 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' SG ' ' O ' ' A' ' 19' ' ' GLY . 4.9 t -59.15 -48.04 83.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 1.0 108.353 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.543 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 43.8 mt-30 -61.39 -46.59 89.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 1.0 110.378 179.917 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 81.8 mt -62.36 -28.05 69.49 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.511 1.132 . . . . 1.0 109.226 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -64.7 -56.07 16.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.0 110.06 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 14' ' ' SER . 70.9 m -64.4 -34.47 78.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.549 1.156 . . . . 1.0 108.387 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.3 tpt85 -40.82 -28.06 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.543 1.152 . . . . 1.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.431 ' N ' ' C ' ' A' ' 12' ' ' CYS . 36.1 t -50.83 -37.69 44.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 1.0 110.0 -179.931 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -81.11 -22.38 39.17 Favored 'General case' 0 C--N 1.323 -0.58 0 O-C-N 124.393 1.058 . . . . 1.0 109.29 179.924 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 119.35 -36.83 3.37 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 1.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.426 ' CB ' ' HD2' ' A' ' 30' ' ' LYS . 0.6 OUTLIER -77.39 172.98 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 0.782 . . . . 1.0 109.28 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.808 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.3 OUTLIER -82.13 166.55 19.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.628 1.205 . . . . 1.0 109.297 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.543 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -138.63 82.02 0.26 Allowed Glycine 0 CA--C 1.528 0.902 0 O-C-N 124.471 1.107 . . . . 1.0 111.043 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.648 ' HD3' HD11 ' A' ' 5' ' ' LEU . 4.1 mmtt -67.77 164.17 20.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.392 0.701 . . . . 1.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 44.7 t -124.41 95.42 4.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 1.0 108.385 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.5 mp -90.78 117.07 33.3 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.438 0 O-C-N 124.546 1.154 . . . . 1.0 109.17 -179.868 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 65.93 -86.73 0.1 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.503 1.127 . . . . 1.0 111.047 -179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.726 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -148.21 30.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.641 0.848 . . . . 1.0 109.244 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -143.3 131.91 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.631 1.207 . . . . 1.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 61.1 m -69.66 159.6 33.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 1.0 108.231 -179.846 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.517 ' N ' ' O ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -141.22 102.63 4.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.162 . . . . 1.0 110.299 179.947 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 29' ' ' VAL . 52.6 m -81.09 123.3 28.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 1.0 108.318 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.808 ' O ' HD23 ' A' ' 18' ' ' LEU . 4.9 m -159.37 154.77 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 1.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.426 ' HD2' ' CB ' ' A' ' 17' ' ' LEU . 1.1 tptp -78.96 176.12 9.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.429 1.081 . . . . 1.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.658 ' HB3' HD22 ' A' ' 18' ' ' LEU . 30.3 p-80 . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.455 1.097 . . . . 1.0 109.675 179.95 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.7 m . . . . . 0 N--CA 1.449 -0.503 0 CA-C-O 120.553 0.216 . . . . 1.0 110.469 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.4 m -70.34 177.22 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.322 -0.594 0 O-C-N 124.441 1.088 . . . . 1.0 109.29 -179.898 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -135.93 115.24 12.54 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 1.0 108.217 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.434 ' CB ' ' HB3' ' A' ' 7' ' ' ARG . 3.0 m120 -72.55 117.92 14.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.603 1.189 . . . . 1.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.468 HD11 ' HD3' ' A' ' 20' ' ' LYS . 1.0 OUTLIER -64.17 -62.77 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 109.269 -179.941 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.41 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 2.7 mpp_? -49.0 -43.14 39.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.619 1.199 . . . . 1.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.434 ' HB3' ' CB ' ' A' ' 4' ' ' ASN . 8.5 tpp180 -65.82 -47.2 75.82 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.607 1.192 . . . . 1.0 110.301 -179.939 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.16 -41.82 97.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.494 ' HA ' ' CA ' ' A' ' 19' ' ' GLY . 0.3 OUTLIER -68.68 -58.76 3.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 1.0 110.21 -179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.3 OUTLIER -53.22 -31.28 42.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.36 1.037 . . . . 1.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.0 t -65.53 -59.01 4.41 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.591 1.182 . . . . 1.0 109.947 -179.909 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' LEU . 28.6 m -53.92 -43.14 69.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 1.0 108.344 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.66 -28.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 1.0 110.291 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.407 ' N ' ' C ' ' A' ' 12' ' ' CYS . 8.8 p -55.11 -41.7 71.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 1.0 110.045 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -78.27 -19.86 52.78 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 109.323 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.16 -33.92 4.35 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.104 . . . . 1.0 110.943 179.955 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.917 HD11 ' HB3' ' A' ' 28' ' ' CYS . 0.9 OUTLIER -85.34 167.41 15.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.265 -179.944 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.642 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -81.69 168.85 17.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 1.0 109.322 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.494 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -142.51 80.17 0.25 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.596 1.185 . . . . 1.0 111.009 -179.904 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.468 ' HD3' HD11 ' A' ' 5' ' ' LEU . 0.6 OUTLIER -68.02 165.17 18.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 0.721 . . . . 1.0 109.214 -179.879 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 53.0 t -129.93 101.17 5.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 1.0 108.242 -179.923 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.632 HD13 ' CD ' ' A' ' 27' ' ' GLU . 1.7 mp -97.75 120.54 47.22 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.48 0 O-C-N 124.501 1.126 . . . . 1.0 109.235 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.76 -86.24 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 1.0 110.946 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.743 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -149.87 28.5 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 1.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -137.74 132.32 32.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.443 1.089 . . . . 1.0 109.268 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.9 m -82.83 139.25 33.61 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.805 1.316 . . . . 1.0 108.328 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.632 ' CD ' HD13 ' A' ' 22' ' ' ILE . 12.0 pt-20 -124.71 120.58 32.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.085 . . . . 1.0 110.448 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.917 ' HB3' HD11 ' A' ' 17' ' ' LEU . 8.7 m -91.3 126.93 36.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 1.0 108.345 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.642 HG23 HD21 ' A' ' 18' ' ' LEU . 7.1 m -153.71 166.49 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.505 1.128 . . . . 1.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HG2' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -102.27 153.89 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.596 1.185 . . . . 1.0 109.307 -179.991 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.466 ' N ' ' HG2' ' A' ' 30' ' ' LYS . 2.0 p-80 . . . . . 0 C--N 1.327 -0.392 0 O-C-N 124.431 1.082 . . . . 1.0 109.606 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 69.5 p . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.483 -0.192 . . . . 1.0 110.483 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.489 HG12 ' N ' ' A' ' 3' ' ' CYS . 23.1 t -113.69 166.92 7.03 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.622 0 O-C-N 124.419 1.074 . . . . 1.0 109.211 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 1.2 p -94.98 136.54 35.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 1.0 108.409 179.897 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.463 ' HB3' ' CB ' ' A' ' 7' ' ' ARG . 3.4 m120 -71.19 118.85 14.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 1.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 6' ' ' ARG . 1.2 tt -66.49 -64.46 0.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 1.0 109.383 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 5' ' ' LEU . 4.8 ptm180 -47.96 -38.16 16.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.0 110.336 179.912 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.552 ' HA ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -68.56 -45.43 72.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 110.196 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.06 -37.73 86.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 1.0 108.386 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.628 ' OE1' HD21 ' A' ' 5' ' ' LEU . 34.8 mt-30 -62.5 -63.51 1.21 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.481 1.113 . . . . 1.0 110.433 179.927 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.552 HD21 ' HA ' ' A' ' 7' ' ' ARG . 3.5 pp -50.41 -31.87 16.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 1.0 109.347 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.405 ' OG ' ' N ' ' A' ' 12' ' ' CYS . 1.2 p -61.1 -58.7 7.28 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.569 1.168 . . . . 1.0 110.052 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.405 ' N ' ' OG ' ' A' ' 11' ' ' SER . 85.9 m -60.6 -38.65 85.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.57 1.169 . . . . 1.0 108.305 -179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 30.3 ttt-85 -41.48 -28.28 0.12 Allowed 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.572 1.17 . . . . 1.0 110.386 179.921 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.405 ' N ' ' C ' ' A' ' 12' ' ' CYS . 1.3 t -54.36 -41.86 69.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.614 1.196 . . . . 1.0 109.95 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.89 -21.08 55.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.321 1.013 . . . . 1.0 109.315 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 120.29 -35.18 3.86 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.476 1.11 . . . . 1.0 110.892 179.911 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.442 HD12 ' CA ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -83.36 167.62 17.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 0.732 . . . . 1.0 109.262 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.62 HD21 HG23 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -77.71 171.28 15.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.543 1.152 . . . . 1.0 109.324 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.492 ' CA ' ' HA ' ' A' ' 9' ' ' GLN . . . -145.1 77.3 0.27 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 1.0 110.985 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.659 ' CE ' HD11 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -68.71 164.9 20.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 0.755 . . . . 1.0 109.195 -179.934 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 1.28 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 42.1 t -128.92 99.72 5.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 108.288 179.934 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.726 HD13 ' OE1' ' A' ' 27' ' ' GLU . 1.4 mp -98.08 121.62 48.83 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.547 0 O-C-N 124.443 1.089 . . . . 1.0 109.207 -179.859 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 68.39 -85.85 0.19 Allowed Glycine 0 CA--C 1.528 0.9 0 O-C-N 124.371 1.045 . . . . 1.0 111.061 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.715 ' O ' HG13 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -150.73 26.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.449 0.735 . . . . 1.0 109.323 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -134.33 136.64 43.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.434 1.084 . . . . 1.0 109.33 179.947 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 20' ' ' LYS . 7.0 m -89.75 119.67 30.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 1.0 108.315 -179.931 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.726 ' OE1' HD13 ' A' ' 22' ' ' ILE . 10.5 pt-20 -104.53 121.35 43.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 1.0 110.262 -179.94 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.726 ' O ' HG13 ' A' ' 29' ' ' VAL . 85.6 m -94.53 132.84 38.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 1.0 108.309 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.726 HG13 ' O ' ' A' ' 28' ' ' CYS . 6.6 m -160.61 160.21 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.374 1.046 . . . . 1.0 109.37 179.945 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.98 166.8 19.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.424 1.078 . . . . 1.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 2.1 p-80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.417 1.073 . . . . 1.0 109.673 -179.961 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.3 m . . . . . 0 N--CA 1.451 -0.418 0 N-CA-C 110.466 -0.198 . . . . 1.0 110.466 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 20.7 t -100.0 -3.22 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.417 1.073 . . . . 1.0 109.401 179.791 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.422 ' CB ' ' HA ' ' A' ' 24' ' ' VAL . 0.1 OUTLIER -131.47 146.76 52.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 1.0 108.319 179.874 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.505 ' ND2' ' O ' ' A' ' 4' ' ' ASN . 1.3 p-10 -71.42 92.78 1.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 1.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.644 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.1 tt -65.08 -36.42 84.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 1.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -55.13 -55.49 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 1.0 110.259 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -33.36 71.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 26' ' ' CYS . 0.9 OUTLIER -66.09 -43.23 87.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 108.292 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB3' ' O ' ' A' ' 5' ' ' LEU . 1.2 pt20 -63.07 -42.93 99.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 1.0 110.248 -179.941 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.798 ' C ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -67.93 -28.31 67.38 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 1.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.7 t -65.93 -46.69 77.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.953 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.409 ' SG ' ' O ' ' A' ' 27' ' ' GLU . 70.8 m -70.24 -42.38 72.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.42 1.075 . . . . 1.0 108.291 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -45.45 -25.4 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 1.0 110.327 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.5 t -51.81 -38.42 55.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 1.0 110.051 179.885 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -76.8 -23.13 52.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 1.0 109.228 -179.9 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 118.21 -34.1 4.58 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 1.0 110.944 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.582 ' H ' HD23 ' A' ' 17' ' ' LEU . 2.5 pt? -69.55 -167.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.514 0.773 . . . . 1.0 109.239 -179.925 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.443 HD23 ' O ' ' A' ' 29' ' ' VAL . 0.1 OUTLIER -106.32 155.06 19.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 1.0 109.31 179.959 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -126.49 145.28 15.64 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 1.0 110.887 -179.948 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.4 OUTLIER -143.33 121.28 12.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 1.0 109.342 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.484 ' HB2' ' CB ' ' A' ' 8' ' ' CYS . 8.3 t -97.63 113.61 25.38 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.569 1.168 . . . . 1.0 108.188 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 5.2 mm -102.77 132.15 49.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 1.0 109.247 179.896 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.93 0.04 OUTLIER Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.538 1.149 . . . . 1.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.702 ' O ' HG13 ' A' ' 24' ' ' VAL . 1.6 p -145.59 41.27 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.448 ' O ' ' HA ' ' A' ' 21' ' ' CYS . 12.4 mtpt -148.63 132.25 16.83 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.481 1.113 . . . . 1.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 1.41 ' SG ' ' SG ' ' A' ' 8' ' ' CYS . 19.0 m -81.82 144.05 31.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 1.0 108.242 -179.858 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 20' ' ' LYS . 11.1 tt0 -129.44 159.78 35.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.095 . . . . 1.0 110.346 -179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.564 ' HB3' HD11 ' A' ' 17' ' ' LEU . 39.6 m -141.08 128.37 21.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 1.0 108.43 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.505 ' C ' HD12 ' A' ' 17' ' ' LEU . 11.4 m -147.15 150.31 14.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.4 1.063 . . . . 1.0 109.328 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 17' ' ' LEU . 1.9 mmmp? -82.78 173.61 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 1.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 32.3 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 1.0 109.59 -179.98 . . . . . . . . 0 0 . 1 stop_ save_