data_2keg_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 2keg _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 ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.251 -0.648 . . . . 63.53 109.251 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 53.33 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.47 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 72.04 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.435 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 71.35 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.435 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 72.32 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 73.13 110.275 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.268 -0.641 . . . . 63.53 109.268 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 53.33 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.485 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 72.04 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.487 ' CE1' ' OE1' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.485 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 71.35 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 72.32 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 73.13 110.238 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.243 -0.651 . . . . 63.53 109.243 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 53.33 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.499 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 72.04 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 71.35 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 72.32 110.323 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 73.13 110.236 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.309 -0.626 . . . . 63.53 109.309 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 53.33 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.487 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 72.04 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 71.35 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 72.32 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 73.13 110.258 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.35 -0.611 . . . . 63.53 109.35 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 53.33 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.502 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 72.04 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.498 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 71.35 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 72.32 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 73.13 110.266 -179.955 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.321 -0.622 . . . . 63.53 109.321 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 53.33 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 72.04 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.499 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 71.35 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.4 HG22 ' N ' ' A' ' 20' ' ' GLU . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.4 ' N ' HG22 ' A' ' 19' ' ' VAL . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 72.32 110.267 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 73.13 110.325 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.291 -0.633 . . . . 63.53 109.291 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.494 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.412 ' N ' HG21 ' A' ' 12' ' ' ILE . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 53.33 111.065 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 72.04 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 71.35 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.415 HG23 ' N ' ' A' ' 20' ' ' GLU . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.433 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 72.32 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 73.13 110.337 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 63.53 109.299 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 53.33 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.443 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 72.04 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 71.35 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 72.32 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.13 110.302 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 63.53 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 53.33 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.495 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 72.04 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.495 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 71.35 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 72.32 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 73.13 110.319 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 63.53 109.295 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 53.33 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 72.04 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.457 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 71.35 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.457 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 72.32 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 73.13 110.257 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 63.53 109.277 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.478 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 53.33 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 72.04 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.438 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 71.35 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.438 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 72.32 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 73.13 110.23 -179.894 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.333 -0.618 . . . . 63.53 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 53.33 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 72.04 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.493 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 71.35 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 72.32 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 73.13 110.332 179.949 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.341 -0.614 . . . . 63.53 109.341 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 53.33 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 72.04 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.412 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 71.35 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 72.32 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 73.13 110.331 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 63.53 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.457 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 53.33 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 72.04 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 71.35 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.412 HG23 ' N ' ' A' ' 20' ' ' GLU . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.531 ' CD ' ' CD1' ' A' ' 16' ' ' PHE . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 72.32 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.13 110.323 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 63.53 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.483 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 53.33 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 72.04 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 71.35 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.409 HG23 ' N ' ' A' ' 20' ' ' GLU . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.409 ' N ' HG23 ' A' ' 19' ' ' VAL . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 72.32 110.318 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 73.13 110.307 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.317 -0.623 . . . . 63.53 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 53.33 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.478 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 72.04 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.421 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 71.35 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 72.32 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 73.13 110.351 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 63.53 109.318 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.431 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 53.33 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 72.04 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 71.35 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 72.32 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 73.13 110.302 -179.955 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.305 -0.628 . . . . 63.53 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 53.33 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.5 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 72.04 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.424 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.5 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 71.35 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.424 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 72.32 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 73.13 110.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 63.53 109.33 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.409 ' N ' HG22 ' A' ' 12' ' ' ILE . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 53.33 110.922 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 72.04 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 71.35 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.409 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.409 ' N ' HG21 ' A' ' 19' ' ' VAL . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 72.32 110.324 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 73.13 110.341 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 63.53 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 53.33 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.482 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 72.04 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 71.35 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 72.32 110.326 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 73.13 110.295 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mpt_? . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.289 -0.264 . . . . 74.13 110.289 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' A' ' 3' ' ' SER . 2.0 mtm-85 -147.65 23.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 73.3 110.329 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 3.0 t 78.78 8.46 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 73.14 110.021 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.76 -13.12 59.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 73.1 110.325 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -89.32 -23.51 22.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 75.12 109.293 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -113.54 87.96 2.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 62.34 109.35 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.476 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 178.32 -37.38 0.08 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.489 1.118 . . . . 55.24 110.991 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 tp -114.9 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.541 0.789 . . . . 74.04 109.341 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.23 73.43 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.522 1.139 . . . . 64.01 111.01 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -35.03 71.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 0.775 . . . . 75.15 110.999 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.01 -56.25 24.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 63.53 109.251 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 53.33 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.47 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 72.04 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.435 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 71.35 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.435 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 72.32 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 -55.24 -41.62 72.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 73.13 110.275 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.4 -34.33 77.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 65.33 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 71.0 t -67.91 -36.69 76.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 75.11 109.315 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 13.0 mt -89.6 14.06 12.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 75.22 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -52.65 -72.92 0.45 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.542 1.151 . . . . 73.02 110.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -97.84 -85.7 1.81 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.003 -0.839 . . . . 73.23 111.003 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -162.49 -152.19 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 0.751 . . . . 74.21 109.999 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.25 61.91 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 75.44 110.315 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 39.0 t0 -106.14 -19.52 13.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 74.13 109.267 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.535 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 9.9 m-85 -145.97 -149.07 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 73.45 111.016 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.468 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 8.8 t-20 79.87 44.25 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.093 . . . . 75.13 109.29 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 75.23 109.3 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.337 -0.245 . . . . 74.13 110.337 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 30.4 mtp180 66.53 74.34 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 73.3 110.304 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.35 -20.86 54.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 73.14 110.006 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.9 ptt180 -70.85 -21.62 62.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 73.1 110.251 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -96.67 -20.69 18.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 75.12 109.291 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -93.51 85.4 4.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 62.34 109.298 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.474 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 177.04 -35.65 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.561 1.163 . . . . 55.24 110.951 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.9 tp -114.88 -35.41 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 74.04 109.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.98 -29.27 73.43 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.498 1.124 . . . . 64.01 110.978 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.0 -35.1 71.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 0.782 . . . . 75.15 110.979 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.465 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.5 -56.77 17.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 63.53 109.268 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 53.33 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.485 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 72.04 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.487 ' CE1' ' OE1' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.485 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 71.35 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 72.32 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 -55.86 -46.16 78.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 73.13 110.238 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.41 -38.02 68.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.106 . . . . 65.33 109.226 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.6 t -67.29 -30.46 49.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 75.11 109.314 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 35.9 mt -78.95 -17.38 55.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 75.22 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 60.73 106.05 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 73.02 110.923 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 159.96 86.53 0.06 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.99 -0.844 . . . . 73.23 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 13.4 p 177.69 138.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 0.766 . . . . 74.21 109.998 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.41 38.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 75.44 110.317 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -100.4 35.95 2.0 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 74.13 109.326 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 1.4 m-85 -140.59 -178.14 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 73.45 111.049 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 1.0 OUTLIER 156.4 -25.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 75.13 109.306 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 mtmp? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 75.23 109.267 179.977 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.263 -0.273 . . . . 74.13 110.263 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.99 17.58 9.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 73.3 110.279 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.41 -17.42 12.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 73.14 109.977 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.63 -16.02 31.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 73.1 110.314 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.0 tptt -95.95 -66.47 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 75.12 109.302 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -114.12 90.28 3.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 62.34 109.282 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 165.39 -30.57 0.22 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.397 1.061 . . . . 55.24 110.984 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.4 tp -114.92 -35.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 0.752 . . . . 74.04 109.278 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.76 -29.29 73.66 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.46 1.1 . . . . 64.01 111.047 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -70.98 -34.7 71.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 0.744 . . . . 75.15 110.945 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.73 -47.97 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 63.53 109.243 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 53.33 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.499 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 72.04 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 71.35 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.442 ' O ' ' CG2' ' A' ' 23' ' ' VAL . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.495 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 72.32 110.323 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.48 -44.95 63.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 73.13 110.236 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.99 -24.81 61.63 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 65.33 109.322 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 19' ' ' VAL . 3.3 t -55.85 -58.06 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 75.11 109.324 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 20' ' ' GLU . 0.3 OUTLIER -81.09 -46.65 14.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 75.22 109.268 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 135.85 -57.33 0.68 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.479 1.112 . . . . 73.02 111.059 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -129.08 -108.62 1.37 Allowed Glycine 0 CA--C 1.529 0.934 0 N-CA-C 111.023 -0.831 . . . . 73.23 111.023 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 12.8 p 177.8 135.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 0.73 . . . . 74.21 109.972 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -152.09 71.99 0.99 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 75.44 110.32 179.921 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -130.23 59.08 1.65 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.516 1.135 . . . . 74.13 109.283 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -120.97 117.88 28.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 73.45 110.996 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -142.08 83.41 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.08 . . . . 75.13 109.317 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 75.23 109.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 43.3 mtp85 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.302 -0.259 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.0 OUTLIER -166.52 62.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 73.3 110.286 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.8 OUTLIER 159.73 -26.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 73.14 109.987 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.405 ' NH2' ' HB2' ' A' ' 3' ' ' SER . 0.1 OUTLIER -82.52 -22.1 35.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 73.1 110.304 179.954 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.446 ' O ' ' ND2' ' A' ' 6' ' ' ASN . 40.9 pttt -78.81 -34.07 45.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 75.12 109.339 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.565 ' HA ' ' CD2' ' A' ' 10' ' ' TYR . 0.3 OUTLIER 162.07 90.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 62.34 109.282 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -109.61 -67.35 0.58 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.568 1.168 . . . . 55.24 111.05 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -177.08 -38.96 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 0.751 . . . . 74.04 109.363 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.49 -9.88 78.1 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 64.01 110.969 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -66.1 -43.06 88.32 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 0.804 . . . . 75.15 111.035 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.598 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.04 -58.08 10.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 63.53 109.309 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 53.33 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.487 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 72.04 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 71.35 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 72.32 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -48.1 75.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 73.13 110.258 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.67 -44.69 66.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 65.33 109.252 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.9 t -55.54 -27.91 21.96 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.548 1.155 . . . . 75.11 109.303 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 15.4 mt -77.82 -38.35 46.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 75.22 109.254 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 108.77 122.7 4.68 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.469 1.105 . . . . 73.02 111.035 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -60.74 -88.12 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.024 -0.831 . . . . 73.23 111.024 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 15.0 t -128.02 -157.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 0.796 . . . . 74.21 110.005 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.468 ' N ' ' CD ' ' A' ' 28' ' ' ARG . 1.6 mpt_? 61.35 169.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.44 110.273 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -106.54 -64.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 74.13 109.277 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -93.02 98.28 11.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 73.45 111.06 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.432 ' OD1' ' N ' ' A' ' 32' ' ' LYS . 52.4 p-10 -93.54 -17.48 23.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.13 109.286 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.432 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 1.1 mptt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 75.23 109.307 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.302 -0.258 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.43 31.61 6.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 73.3 110.282 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -106.2 -17.5 14.29 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 73.14 110.021 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 70.4 mtt-85 -75.44 -22.15 57.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 73.1 110.28 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.2 mtmp? -99.67 15.83 25.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 75.12 109.271 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.01 114.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 62.34 109.359 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' ILE . . . 179.17 115.62 0.47 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 55.24 110.986 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.5 tp 87.67 -12.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.43 0.724 . . . . 74.04 109.266 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.35 -11.3 15.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.146 . . . . 64.01 110.988 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.61 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -71.02 -42.6 69.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 0.774 . . . . 75.15 111.062 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.61 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.0 -48.62 73.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 63.53 109.35 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 53.33 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.502 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 72.04 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.498 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 71.35 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 72.32 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 -54.47 -41.22 69.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 73.13 110.266 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 -41.28 91.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 65.33 109.295 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 76.1 t -65.5 -32.38 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 75.11 109.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.0 mt -84.22 -18.52 36.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 75.22 109.34 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -137.04 -123.18 2.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 73.02 110.994 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -146.85 -87.22 0.07 OUTLIER Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.983 -0.847 . . . . 73.23 110.983 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.481 ' O ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -155.49 138.49 15.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 0.763 . . . . 74.21 110.007 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 27' ' ' SER . 0.4 OUTLIER 160.5 78.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.415 1.072 . . . . 75.44 110.297 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -118.68 -71.21 0.75 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 74.13 109.328 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 3.9 m-85 -93.2 -176.54 4.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.122 . . . . 73.45 111.043 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.3 p-10 -178.48 41.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 75.13 109.262 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 75.23 109.265 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.3 -0.259 . . . . 74.13 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.33 34.52 4.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.549 1.156 . . . . 73.3 110.341 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 m -74.69 -16.5 60.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.097 . . . . 73.14 110.05 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.2 mtp-105 -82.05 -9.41 59.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 73.1 110.261 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -94.54 -20.71 19.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 75.12 109.275 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 5' ' ' LYS . 0.3 OUTLIER 164.56 127.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 62.34 109.297 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 8' ' ' ILE . . . 150.55 119.93 0.94 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.476 1.11 . . . . 55.24 110.968 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.502 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.4 tp 87.78 -12.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 74.04 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -111.23 -12.11 16.35 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.143 . . . . 64.01 110.979 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.617 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -71.01 -42.67 69.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.402 0.707 . . . . 75.15 111.032 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.617 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.09 -48.62 73.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 63.53 109.321 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 53.33 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 72.04 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.499 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 71.35 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.4 HG22 ' N ' ' A' ' 20' ' ' GLU . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.4 ' N ' HG22 ' A' ' 19' ' ' VAL . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 72.32 110.267 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.65 -37.53 65.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 73.13 110.325 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -69.12 -41.33 77.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 65.33 109.255 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 55.0 t -57.68 -19.23 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 75.11 109.228 -179.907 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.5 mt -106.86 -22.63 12.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 75.22 109.317 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.87 98.85 2.47 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.441 1.088 . . . . 73.02 110.963 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -161.13 -107.73 0.22 Allowed Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.945 -0.862 . . . . 73.23 110.945 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 2.0 p -179.38 145.75 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 74.21 109.966 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.428 ' CZ ' ' HB2' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -155.14 178.23 10.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 75.44 110.303 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' CZ ' ' A' ' 28' ' ' ARG . 8.5 t0 71.17 101.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.13 109.331 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 4.9 m-85 47.89 33.18 3.14 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 73.45 110.954 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 66.7 t30 48.78 66.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 75.13 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.576 1.173 . . . . 75.23 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 4.0 mtp180 -110.64 41.89 1.7 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 73.3 110.382 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 m -99.74 -14.14 18.99 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.501 1.125 . . . . 73.14 109.94 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.9 mtt85 -88.83 -20.46 24.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 73.1 110.307 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.5 tptt -92.0 -64.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 75.12 109.274 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.83 114.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 62.34 109.3 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.466 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 159.24 -28.35 0.39 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 55.24 110.938 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.6 tp -115.01 -36.02 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.756 . . . . 74.04 109.272 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -66.91 -29.31 74.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 64.01 110.973 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.593 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.03 -35.36 71.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 75.15 111.025 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.47 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.59 -43.25 89.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 63.53 109.291 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.494 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.412 ' N ' HG21 ' A' ' 12' ' ' ILE . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 53.33 111.065 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 72.04 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 71.35 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.415 HG23 ' N ' ' A' ' 20' ' ' GLU . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.433 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 72.32 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -55.7 -38.5 69.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 73.13 110.337 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.66 -41.49 83.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 65.33 109.268 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.7 t -59.26 -22.25 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.11 109.286 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 79.7 mt -92.71 -30.07 15.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 75.22 109.318 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 122.1 108.41 2.0 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.476 1.11 . . . . 73.02 111.032 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -124.85 -90.55 0.85 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.015 -0.834 . . . . 73.23 111.015 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.29 144.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 0.739 . . . . 74.21 109.943 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.89 57.68 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 75.44 110.358 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.96 32.17 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 74.13 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 10.1 m-85 -115.8 56.95 0.75 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 73.45 111.035 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 10.5 m120 55.25 26.61 8.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 75.13 109.329 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 75.23 109.265 -179.936 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.275 -0.269 . . . . 74.13 110.275 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.7 mpt_? -141.34 40.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 73.3 110.28 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -111.88 -22.4 11.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 73.14 109.964 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.4 mtm-85 -90.24 -22.12 21.79 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 73.1 110.196 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.7 mttm -95.78 23.04 6.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.12 109.231 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -104.71 82.21 1.86 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 62.34 109.254 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 155.78 -37.82 0.62 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.373 1.045 . . . . 55.24 111.068 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -115.35 -36.21 2.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 74.04 109.269 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.67 -28.11 73.36 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.158 . . . . 64.01 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.09 -31.98 68.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 0.736 . . . . 75.15 110.994 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.63 -47.13 87.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 63.53 109.299 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 53.33 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.443 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 72.04 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 71.35 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 72.32 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 -54.21 -35.85 62.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.13 110.302 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.15 -27.86 63.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 65.33 109.354 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 4.5 t -78.49 -36.74 20.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 75.11 109.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 17.0 mt -88.95 13.98 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.42 1.075 . . . . 75.22 109.333 179.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -50.85 -34.87 30.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.495 1.122 . . . . 73.02 110.974 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.38 106.51 0.45 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 73.23 111.005 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.9 p -164.8 139.25 5.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 74.21 109.99 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -149.04 128.18 12.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 75.44 110.308 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.462 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 79.7 m-20 -153.55 44.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 74.13 109.301 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.462 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 10.5 m-85 -152.93 109.99 3.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.093 . . . . 73.45 110.955 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -138.16 89.18 2.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.082 . . . . 75.13 109.327 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 75.23 109.331 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.336 -0.246 . . . . 74.13 110.336 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 3' ' ' SER . 95.1 mtt180 56.92 83.53 0.1 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.415 1.072 . . . . 73.3 110.311 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.4 OUTLIER 159.79 -26.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 73.14 109.956 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.3 -13.53 52.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 73.1 110.317 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.4 mttm -86.0 -53.29 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 75.12 109.321 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.424 ' C ' ' ND2' ' A' ' 6' ' ' ASN . 1.1 t30 -161.9 116.99 1.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 62.34 109.302 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' ILE . . . 159.92 103.32 0.19 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.511 1.132 . . . . 55.24 110.991 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.497 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 87.72 -12.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.43 0.724 . . . . 74.04 109.268 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -114.03 -11.43 12.42 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.458 1.099 . . . . 64.01 110.943 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.609 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.63 71.45 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 0.769 . . . . 75.15 110.999 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.573 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.4 -57.12 13.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 63.53 109.307 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 53.33 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.495 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 72.04 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.495 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 71.35 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 72.32 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.71 -35.74 63.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 73.13 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.23 -32.5 70.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.571 1.169 . . . . 65.33 109.278 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.8 t -63.48 -21.3 28.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 75.11 109.319 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 18.9 mt -105.04 14.1 29.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 75.22 109.31 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -152.15 -106.41 0.31 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.499 1.124 . . . . 73.02 111.022 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 150.11 108.71 0.45 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.013 -0.835 . . . . 73.23 111.013 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.6 p 167.47 138.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 74.21 109.946 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.44 48.56 1.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 75.44 110.341 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.14 -66.1 0.95 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 74.13 109.325 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -148.16 -86.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 73.45 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 28.9 t30 -135.3 32.85 3.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 75.13 109.35 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 32.4 mmtp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 75.23 109.301 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.312 -0.255 . . . . 74.13 110.312 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.41 48.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 73.3 110.323 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.91 8.96 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 73.14 109.961 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.34 -16.24 21.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 73.1 110.199 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 -34.13 22.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 75.12 109.359 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -139.81 106.99 5.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 62.34 109.275 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 175.25 -38.47 0.11 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.471 1.107 . . . . 55.24 110.996 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.4 mt -111.5 -28.35 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 0.781 . . . . 74.04 109.304 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.48 -36.77 84.51 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.499 1.125 . . . . 64.01 110.977 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.48 ' CG ' ' N ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.03 -36.85 72.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 75.15 111.01 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -50.77 -48.74 59.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 63.53 109.295 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 53.33 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 72.04 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.457 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 71.35 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.457 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 72.32 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -54.04 -38.51 65.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 73.13 110.257 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.53 -40.71 96.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.403 1.064 . . . . 65.33 109.293 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 91.0 t -57.71 -29.8 35.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 75.11 109.305 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -88.58 -30.55 19.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 75.22 109.283 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 39.65 55.09 2.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 73.02 110.981 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.87 106.46 0.24 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.005 -0.838 . . . . 73.23 111.005 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.4 p -171.29 140.35 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 74.21 109.958 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.64 39.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 75.44 110.412 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.54 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 8.9 p-10 -143.56 -49.01 0.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 74.13 109.341 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.54 ' CG ' ' O ' ' A' ' 29' ' ' ASP . 0.6 OUTLIER 176.27 125.68 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 73.45 111.009 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 20.7 t30 -76.88 -17.97 58.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 75.13 109.279 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 75.23 109.229 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mmm180 . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.265 -0.272 . . . . 74.13 110.265 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 44.37 47.97 8.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 73.3 110.338 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -129.91 9.0 5.31 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 73.14 109.978 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -17.1 52.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 73.1 110.307 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -85.77 -15.54 41.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 75.12 109.313 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.483 ' ND2' ' N ' ' A' ' 6' ' ' ASN . 0.0 OUTLIER -133.96 29.06 3.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 62.34 109.343 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.37 -126.02 5.26 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.45 1.094 . . . . 55.24 111.007 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 mp -115.16 -35.52 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 0.766 . . . . 74.04 109.352 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.3 -33.52 86.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.564 1.165 . . . . 64.01 111.015 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' TYR . 0.2 OUTLIER -69.09 -32.52 72.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 0.762 . . . . 75.15 111.029 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.43 -57.96 10.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 63.53 109.277 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.478 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 53.33 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 72.04 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.438 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 71.35 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.438 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 72.32 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 -54.2 -41.02 68.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 73.13 110.23 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.58 -44.06 97.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 65.33 109.346 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 95.6 t -55.65 -28.52 23.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.397 1.061 . . . . 75.11 109.306 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.5 mt -91.89 -24.7 19.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 75.22 109.36 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -146.72 -111.2 0.67 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.463 1.102 . . . . 73.02 111.014 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 134.0 95.84 0.55 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.02 -0.832 . . . . 73.23 111.02 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 p -155.02 179.84 8.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 0.755 . . . . 74.21 110.055 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 57.95 110.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 75.44 110.333 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -120.65 -51.74 2.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 74.13 109.275 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -108.62 -7.09 15.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 73.45 110.946 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 41.5 t30 68.71 50.91 0.63 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.5 1.125 . . . . 75.13 109.217 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 75.23 109.318 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.323 -0.251 . . . . 74.13 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 46.29 28.43 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.165 . . . . 73.3 110.329 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -102.3 -15.79 16.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 73.14 109.947 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 60.8 mtp85 -76.4 -8.02 56.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 73.1 110.272 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 28.1 mmtt -95.23 -40.97 9.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 75.12 109.364 179.924 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 19.7 m-80 -103.45 -88.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 62.34 109.244 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' ILE . . . 94.39 126.07 4.5 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.55 1.156 . . . . 55.24 111.049 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.489 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.81 -12.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 74.04 109.269 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.66 -9.0 20.06 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 64.01 110.992 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.92 -42.11 70.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 75.15 110.966 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -57.61 -57.91 10.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 63.53 109.333 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 53.33 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 72.04 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.493 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 71.35 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 72.32 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 -54.32 -37.56 64.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 73.13 110.332 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.43 -41.82 88.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 65.33 109.294 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.4 t -57.03 -27.63 27.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 75.11 109.247 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 36.4 mt -78.83 -45.16 21.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 75.22 109.286 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.64 -96.19 0.53 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.413 1.071 . . . . 73.02 110.984 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -162.39 -90.9 0.08 OUTLIER Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.018 -0.833 . . . . 73.23 111.018 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.77 -157.14 0.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 74.21 109.956 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 17.0 mmt180 56.22 -177.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 75.44 110.26 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -141.44 -53.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 74.13 109.29 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 5.8 t80 -127.45 157.69 39.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 73.45 110.95 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.431 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 5.2 p30 160.79 57.9 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 75.13 109.296 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 5.3 tptt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 75.23 109.28 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.354 -0.239 . . . . 74.13 110.354 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.96 89.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 73.3 110.27 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 68.37 14.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 73.14 109.972 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.2 -9.75 21.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.167 . . . . 73.1 110.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -70.66 -29.44 65.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 75.12 109.262 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -61.51 -88.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 62.34 109.342 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 8' ' ' ILE . . . 84.1 130.84 1.97 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 55.24 110.977 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.499 ' CG2' ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.71 -12.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 0.778 . . . . 74.04 109.28 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.4 -11.3 22.02 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.475 1.109 . . . . 64.01 111.003 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -40.39 71.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 0.774 . . . . 75.15 110.976 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.577 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -56.18 23.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 63.53 109.341 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 53.33 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 72.04 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.412 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 71.35 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 72.32 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -54.32 -44.56 72.15 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 73.13 110.331 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.61 -38.16 77.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 65.33 109.315 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 40.0 t -66.34 -25.36 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 75.11 109.302 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.5 mt -96.58 14.03 26.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 75.22 109.245 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -164.82 -111.33 0.25 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.552 1.157 . . . . 73.02 110.998 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 114.35 113.67 3.04 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.937 -0.865 . . . . 73.23 110.937 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.6 m -168.27 -152.21 0.11 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 0.743 . . . . 74.21 109.997 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 60.0 44.85 12.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 75.44 110.327 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -138.77 -62.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 74.13 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 33.3 m-85 56.75 46.22 20.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.463 1.102 . . . . 73.45 110.948 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -80.23 83.81 6.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.096 . . . . 75.13 109.307 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.165 . . . . 75.23 109.277 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.333 -0.247 . . . . 74.13 110.333 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 5.3 ttm180 -175.74 43.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 73.3 110.277 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.44 15.0 8.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 73.14 109.942 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.47 -8.22 59.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 73.1 110.339 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.71 -55.38 3.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 75.12 109.263 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -86.94 -88.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 62.34 109.371 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.475 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 92.37 -29.21 7.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.1 . . . . 55.24 110.985 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -114.97 -35.76 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.552 0.795 . . . . 74.04 109.278 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.3 -29.29 74.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.516 1.135 . . . . 64.01 111.031 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.595 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.01 -34.88 71.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 75.15 110.994 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.95 -57.05 14.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 63.53 109.313 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.457 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 53.33 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 72.04 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 71.35 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.412 HG23 ' N ' ' A' ' 20' ' ' GLU . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.531 ' CD ' ' CD1' ' A' ' 16' ' ' PHE . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 72.32 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -38.94 66.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.13 110.323 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.6 -30.39 69.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 65.33 109.243 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 74.0 t -74.72 -26.63 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp -108.7 14.01 24.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.573 1.171 . . . . 75.22 109.277 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 94.43 97.85 1.62 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.466 1.104 . . . . 73.02 110.948 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 174.78 91.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.987 -0.845 . . . . 73.23 110.987 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.7 -160.62 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 0.771 . . . . 74.21 109.957 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.1 mmt180 58.58 -179.39 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 75.44 110.273 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -121.38 -72.53 0.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 74.13 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.407 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 1.3 t80 -101.49 140.07 36.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 73.45 111.049 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 27.2 t-20 -158.91 96.01 1.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 75.13 109.274 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 75.23 109.266 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.317 -0.253 . . . . 74.13 110.317 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.485 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.1 tpp85 -174.92 95.17 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 73.3 110.238 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.5 OUTLIER 159.76 -26.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 73.14 109.97 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -21.72 58.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 73.1 110.275 -179.926 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -60.86 -39.03 87.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 75.12 109.295 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -69.58 -88.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 62.34 109.356 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 8' ' ' ILE . . . 103.02 126.13 5.8 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.545 1.153 . . . . 55.24 110.996 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.499 ' CG2' ' O ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER 87.65 -12.18 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 0.81 . . . . 74.04 109.315 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -108.46 -11.84 22.64 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.503 1.127 . . . . 64.01 111.008 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.599 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.07 -39.53 72.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 0.795 . . . . 75.15 110.978 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.556 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -57.29 12.69 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.16 . . . . 63.53 109.319 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.483 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 53.33 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 72.04 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 71.35 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.409 HG23 ' N ' ' A' ' 20' ' ' GLU . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.409 ' N ' HG23 ' A' ' 19' ' ' VAL . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 72.32 110.318 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 -54.59 -48.09 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 73.13 110.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.18 -29.92 70.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 65.33 109.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 6.1 t -71.71 -19.4 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 75.11 109.281 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.1 mt -90.31 -35.05 15.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 75.22 109.332 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -61.39 -79.56 0.12 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.516 1.135 . . . . 73.02 110.99 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 167.02 101.38 0.15 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.001 -0.84 . . . . 73.23 111.001 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -134.76 173.28 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 74.21 110.035 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 74.26 -177.69 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 75.44 110.292 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -119.54 -41.74 2.68 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.509 1.131 . . . . 74.13 109.218 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 45.6 m-85 -90.2 73.56 7.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 73.45 110.965 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -146.65 115.1 6.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 75.13 109.273 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 75.23 109.337 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.9 ptt-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.339 -0.245 . . . . 74.13 110.339 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 70.46 85.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.3 110.374 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 59.98 16.13 5.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.576 1.172 . . . . 73.14 110.041 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -86.76 -20.11 28.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 73.1 110.296 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.409 ' O ' ' CB ' ' A' ' 6' ' ' ASN . 0.0 OUTLIER -69.2 -59.09 3.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 75.12 109.282 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.409 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 1.7 t-20 76.5 107.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 62.34 109.323 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.467 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 152.86 -37.21 0.77 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 55.24 110.94 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.5 tp -114.88 -35.55 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.506 0.768 . . . . 74.04 109.286 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.3 73.47 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.466 1.104 . . . . 64.01 110.947 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.91 -34.17 71.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 0.773 . . . . 75.15 111.024 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.0 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 63.53 109.317 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 53.33 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.478 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 72.04 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.421 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 71.35 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 72.32 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 -55.09 -36.08 65.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 73.13 110.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.52 -43.42 94.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 65.33 109.31 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 17.5 t -58.79 -33.55 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.413 1.071 . . . . 75.11 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -81.93 -28.67 32.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 75.22 109.367 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 125.61 113.52 1.93 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.502 1.126 . . . . 73.02 110.979 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 171.4 97.74 0.11 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.079 -0.808 . . . . 73.23 111.079 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.1 p 172.67 133.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 74.21 110.015 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -175.83 -175.93 0.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 75.44 110.303 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.2 t70 54.32 71.82 0.5 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.483 1.115 . . . . 74.13 109.37 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 44.79 46.32 8.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 73.45 110.995 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -47.0 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 75.13 109.32 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 75.23 109.338 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.292 -0.262 . . . . 74.13 110.292 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.8 mtp180 56.89 35.61 26.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 73.3 110.24 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.57 9.54 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 73.14 110.029 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -22.01 65.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 73.1 110.265 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.8 mttm -99.66 -38.61 8.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 75.12 109.318 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m120 58.54 100.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 62.34 109.292 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.509 ' O ' ' CG1' ' A' ' 8' ' ' ILE . . . 162.97 46.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.492 1.12 . . . . 55.24 111.054 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.509 ' CG1' ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 164.11 -30.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.462 0.742 . . . . 74.04 109.349 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.37 -11.21 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.607 1.192 . . . . 64.01 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.78 71.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 0.726 . . . . 75.15 111.003 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.567 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.5 -56.75 17.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.432 1.083 . . . . 63.53 109.318 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.431 ' CD1' ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 53.33 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 72.04 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 71.35 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 72.32 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 -54.38 -42.53 70.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 73.13 110.302 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.66 -37.66 82.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 65.33 109.314 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 42.5 t -68.85 -31.2 49.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 75.11 109.305 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.2 mt -93.13 13.99 19.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.087 . . . . 75.22 109.315 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 77.59 98.09 0.2 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.519 1.137 . . . . 73.02 110.996 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -150.89 -94.84 0.11 Allowed Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.049 -0.82 . . . . 73.23 111.049 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.8 p -166.21 146.59 6.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 74.21 109.995 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.431 ' O ' ' NE ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -165.88 139.76 4.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 75.44 110.258 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -165.45 -46.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 74.13 109.276 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -95.28 155.81 16.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 73.45 111.014 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 49.0 m-80 -107.24 68.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 75.13 109.285 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.3 mtpt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 75.23 109.309 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.334 -0.246 . . . . 74.13 110.334 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 37.8 mmt180 -105.78 37.09 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 73.3 110.271 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.477 ' OG ' ' CD2' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -73.42 -9.47 58.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 73.14 110.024 179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -15.08 24.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 73.1 110.313 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -97.67 -41.57 8.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 75.12 109.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 36.4 m-20 -116.57 -88.63 0.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 62.34 109.339 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.93 48.24 1.64 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.466 1.103 . . . . 55.24 110.982 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.5 tp -176.98 -39.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 74.04 109.274 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.81 -13.04 61.5 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.151 . . . . 64.01 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.85 -39.58 72.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.406 0.709 . . . . 75.15 110.944 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.547 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -56.78 -56.49 20.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.14 . . . . 63.53 109.305 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 53.33 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.5 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 72.04 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.424 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.5 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 71.35 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.424 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 72.32 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.06 -38.77 68.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 73.13 110.321 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.98 99.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 65.33 109.309 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.1 t -62.79 -41.71 93.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 75.11 109.248 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -71.25 -24.66 62.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 75.22 109.33 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 126.62 138.59 4.84 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.498 1.124 . . . . 73.02 110.985 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.5 95.54 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.01 -0.836 . . . . 73.23 111.01 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.48 -153.98 0.49 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 0.765 . . . . 74.21 109.955 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 61.1 96.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 75.44 110.237 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -119.16 -77.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 74.13 109.3 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.492 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 0.2 OUTLIER -116.52 13.57 15.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 73.45 110.946 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.492 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 4.9 m-20 156.32 -25.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 75.13 109.329 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 75.23 109.35 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.314 -0.254 . . . . 74.13 110.314 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.439 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -126.37 69.24 1.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 73.3 110.348 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 69.8 m -114.85 -9.04 12.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 73.14 110.023 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -20.76 3.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 73.1 110.298 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -88.91 -31.46 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.12 109.291 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.564 ' N ' HD21 ' A' ' 6' ' ' ASN . 0.1 OUTLIER 177.44 138.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 62.34 109.268 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.494 ' O ' ' CB ' ' A' ' 8' ' ' ILE . . . 132.43 117.22 1.83 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.439 1.087 . . . . 55.24 110.993 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.494 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 87.8 -12.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 0.768 . . . . 74.04 109.238 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -111.31 -11.96 16.58 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.48 1.112 . . . . 64.01 111.009 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.607 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.85 -41.9 70.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 0.773 . . . . 75.15 110.992 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.76 -46.62 77.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 63.53 109.33 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.409 ' N ' HG22 ' A' ' 12' ' ' ILE . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 53.33 110.922 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.494 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 72.04 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 71.35 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.409 ' CG2' ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.409 ' N ' HG21 ' A' ' 19' ' ' VAL . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 72.32 110.324 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -55.41 -35.13 65.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 73.13 110.341 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.53 -42.35 82.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 65.33 109.331 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.34 -19.81 11.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 75.11 109.254 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.1 mt -97.3 -30.42 12.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 75.22 109.308 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.32 55.18 0.86 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.539 1.149 . . . . 73.02 111.011 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -100.36 -109.96 3.17 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.939 -0.864 . . . . 73.23 110.939 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.3 p -167.74 178.69 5.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.757 . . . . 74.21 109.958 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 53.7 66.34 1.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 75.44 110.312 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -118.07 35.11 4.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 74.13 109.258 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -127.65 92.05 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 73.45 111.01 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -121.17 35.45 4.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.138 . . . . 75.13 109.286 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 75.23 109.291 179.962 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.0 mtt180 -96.94 -93.63 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 73.3 110.266 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 1.1 p 159.84 -26.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 73.14 109.961 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 9.8 mmt180 -85.06 -16.46 40.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 73.1 110.277 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.0 tttp -96.41 15.69 20.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 75.12 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 167.77 93.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 62.34 109.301 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 167.27 -37.47 0.23 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.461 1.101 . . . . 55.24 110.975 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 74.04 109.286 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.9 -29.3 73.53 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.53 1.144 . . . . 64.01 110.951 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.604 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.06 -35.17 71.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.544 0.79 . . . . 75.15 110.996 -179.95 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.88 -53.62 56.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 63.53 109.319 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 53.33 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.482 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 72.04 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 71.35 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 72.32 110.326 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -39.09 67.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 73.13 110.295 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.71 64.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 65.33 109.237 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 83.1 t -71.83 -25.96 24.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.448 1.093 . . . . 75.11 109.32 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 mp -114.59 14.0 17.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 75.22 109.281 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 61.42 110.38 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.459 1.099 . . . . 73.02 111.016 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -148.26 -90.28 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.023 -0.831 . . . . 73.23 111.023 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.43 150.34 19.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 0.78 . . . . 74.21 109.958 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.42 ' CD ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -167.82 135.54 2.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 75.44 110.276 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -141.65 53.43 1.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 74.13 109.304 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 7.5 m-85 -103.81 7.22 37.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.109 . . . . 73.45 110.972 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.8 m-20 -123.25 98.99 6.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 75.13 109.31 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.2 tttp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 75.23 109.31 179.975 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.251 -0.648 . . . . 62.43 109.251 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 42.02 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.725 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 70.43 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.61 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 62.04 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.61 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 71.23 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 72.23 110.275 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.268 -0.641 . . . . 62.43 109.268 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.402 ' H ' HG22 ' A' ' 12' ' ' ILE . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 42.02 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.702 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 70.43 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.606 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 62.04 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.606 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 71.23 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 72.23 110.238 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.243 -0.651 . . . . 62.43 109.243 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 42.02 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.711 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 70.43 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.45 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.711 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 62.04 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.45 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 71.23 110.323 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 72.23 110.236 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.309 -0.626 . . . . 62.43 109.309 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 42.02 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 70.43 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.572 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 62.04 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 16' ' ' PHE . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 71.23 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 72.23 110.258 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.35 -0.611 . . . . 62.43 109.35 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 42.02 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.763 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 70.43 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.53 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.763 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 62.04 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.53 HG22 ' O ' ' A' ' 16' ' ' PHE . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 71.23 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 72.23 110.266 -179.955 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.321 -0.622 . . . . 62.43 109.321 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 42.02 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 70.43 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.579 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 62.04 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 71.23 110.267 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 72.23 110.325 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.291 -0.633 . . . . 62.43 109.291 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.494 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 42.02 111.065 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.764 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 70.43 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.526 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.764 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 62.04 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.526 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.432 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 71.23 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 72.23 110.337 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 62.43 109.299 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.43 ' O ' HD13 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 42.02 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.63 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 70.43 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.48 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.63 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 62.04 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.48 HG22 ' O ' ' A' ' 16' ' ' PHE . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 71.23 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 72.23 110.302 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 62.43 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.415 HG22 ' H ' ' A' ' 12' ' ' ILE . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 42.02 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.783 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 70.43 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.521 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.783 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 62.04 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.521 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 71.23 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 72.23 110.319 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 62.43 109.295 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 42.02 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.748 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 70.43 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.702 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.748 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 62.04 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 71.23 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.23 110.257 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 62.43 109.277 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.761 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 42.02 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 70.43 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.674 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 62.04 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.674 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 71.23 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 72.23 110.23 -179.894 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.333 -0.618 . . . . 62.43 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 42.02 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.777 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 70.43 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 62.04 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.568 HG22 ' O ' ' A' ' 16' ' ' PHE . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 71.23 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 72.23 110.332 179.949 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.341 -0.614 . . . . 62.43 109.341 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 42.02 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.791 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 70.43 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.622 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 62.04 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 71.23 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 72.23 110.331 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 62.43 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.749 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 42.02 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.704 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 70.43 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.488 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 62.04 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.488 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.531 ' CD ' ' CD1' ' A' ' 16' ' ' PHE . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 71.23 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 72.23 110.323 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 62.43 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.778 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 42.02 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.71 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 70.43 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.529 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 62.04 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 71.23 110.318 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 72.23 110.307 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.317 -0.623 . . . . 62.43 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 42.02 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.739 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 70.43 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.578 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 62.04 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.578 HG22 ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 71.23 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 72.23 110.351 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 62.43 109.318 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.706 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 42.02 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.803 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 70.43 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.803 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 62.04 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.23 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 72.23 110.302 -179.955 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.305 -0.628 . . . . 62.43 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.426 HG22 ' H ' ' A' ' 12' ' ' ILE . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 42.02 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 70.43 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.595 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 62.04 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.595 HG22 ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 71.23 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 72.23 110.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 62.43 109.33 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 42.02 110.922 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 70.43 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.573 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 62.04 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 71.23 110.324 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 72.23 110.341 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 62.43 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 42.02 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.77 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 70.43 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.542 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.77 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 62.04 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 16' ' ' PHE . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 71.23 110.326 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 72.23 110.295 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mpt_? . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.289 -0.264 . . . . 74.13 110.289 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' A' ' 3' ' ' SER . 2.0 mtm-85 -147.65 23.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 73.3 110.329 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 3.0 t 78.78 8.46 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 64.14 110.021 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.76 -13.12 59.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 73.1 110.325 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -89.32 -23.51 22.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 72.3 109.293 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -113.54 87.96 2.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 51.33 109.35 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.476 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 178.32 -37.38 0.08 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.489 1.118 . . . . 55.24 110.991 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 tp -114.9 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.541 0.789 . . . . 71.33 109.341 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.23 73.43 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.522 1.139 . . . . 64.01 111.01 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -35.03 71.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 0.775 . . . . 75.02 110.999 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.01 -56.25 24.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 62.43 109.251 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 42.02 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.725 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 70.43 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.61 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 62.04 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.61 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 71.23 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 -55.24 -41.62 72.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 72.23 110.275 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.4 -34.33 77.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 34.04 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 71.0 t -67.91 -36.69 76.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 62.22 109.315 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 13.0 mt -89.6 14.06 12.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 60.34 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -52.65 -72.92 0.45 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.542 1.151 . . . . 73.02 110.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -97.84 -85.7 1.81 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.003 -0.839 . . . . 61.4 111.003 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -162.49 -152.19 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 0.751 . . . . 34.11 109.999 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.25 61.91 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 75.44 110.315 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 39.0 t0 -106.14 -19.52 13.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 74.13 109.267 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.535 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 9.9 m-85 -145.97 -149.07 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 73.45 111.016 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.468 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 8.8 t-20 79.87 44.25 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.093 . . . . 75.13 109.29 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 71.15 109.3 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.4 ' H1 ' ' HG2' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.337 -0.245 . . . . 74.13 110.337 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 30.4 mtp180 66.53 74.34 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 73.3 110.304 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.35 -20.86 54.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 64.14 110.006 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.9 ptt180 -70.85 -21.62 62.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 73.1 110.251 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -96.67 -20.69 18.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 72.3 109.291 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -93.51 85.4 4.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 51.33 109.298 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.474 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 177.04 -35.65 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.561 1.163 . . . . 55.24 110.951 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.9 tp -114.88 -35.41 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 71.33 109.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.98 -29.27 73.43 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.498 1.124 . . . . 64.01 110.978 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.0 -35.1 71.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 0.782 . . . . 75.02 110.979 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.465 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.5 -56.77 17.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 62.43 109.268 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.402 ' H ' HG22 ' A' ' 12' ' ' ILE . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 42.02 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.702 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 70.43 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.606 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 62.04 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.606 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 71.23 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 -55.86 -46.16 78.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 72.23 110.238 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.41 -38.02 68.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.106 . . . . 34.04 109.226 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.6 t -67.29 -30.46 49.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 62.22 109.314 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 35.9 mt -78.95 -17.38 55.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 60.34 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 60.73 106.05 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 73.02 110.923 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 159.96 86.53 0.06 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.99 -0.844 . . . . 61.4 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 13.4 p 177.69 138.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 0.766 . . . . 34.11 109.998 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.41 38.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 75.44 110.317 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -100.4 35.95 2.0 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 74.13 109.326 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 1.4 m-85 -140.59 -178.14 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 73.45 111.049 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 1.0 OUTLIER 156.4 -25.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 75.13 109.306 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 mtmp? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 71.15 109.267 179.977 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.263 -0.273 . . . . 74.13 110.263 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.99 17.58 9.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 73.3 110.279 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.41 -17.42 12.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 64.14 109.977 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.63 -16.02 31.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 73.1 110.314 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.0 tptt -95.95 -66.47 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 72.3 109.302 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -114.12 90.28 3.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 51.33 109.282 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 165.39 -30.57 0.22 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.397 1.061 . . . . 55.24 110.984 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.4 tp -114.92 -35.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 0.752 . . . . 71.33 109.278 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.76 -29.29 73.66 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.46 1.1 . . . . 64.01 111.047 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -70.98 -34.7 71.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 0.744 . . . . 75.02 110.945 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.73 -47.97 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 62.43 109.243 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 42.02 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.711 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 70.43 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.45 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.711 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 62.04 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.901 ' O ' HG23 ' A' ' 23' ' ' VAL . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' O ' HD23 ' A' ' 24' ' ' LEU . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 71.23 110.323 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.48 -44.95 63.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 72.23 110.236 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.99 -24.81 61.63 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 34.04 109.322 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.901 HG23 ' O ' ' A' ' 19' ' ' VAL . 3.3 t -55.85 -58.06 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 62.22 109.324 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.515 HD23 ' O ' ' A' ' 20' ' ' GLU . 0.3 OUTLIER -81.09 -46.65 14.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 60.34 109.268 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 135.85 -57.33 0.68 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.479 1.112 . . . . 73.02 111.059 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -129.08 -108.62 1.37 Allowed Glycine 0 CA--C 1.529 0.934 0 N-CA-C 111.023 -0.831 . . . . 61.4 111.023 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 12.8 p 177.8 135.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 0.73 . . . . 34.11 109.972 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -152.09 71.99 0.99 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 75.44 110.32 179.921 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -130.23 59.08 1.65 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.516 1.135 . . . . 74.13 109.283 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -120.97 117.88 28.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 73.45 110.996 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -142.08 83.41 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.08 . . . . 75.13 109.317 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 71.15 109.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 43.3 mtp85 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.302 -0.259 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.0 OUTLIER -166.52 62.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 73.3 110.286 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.8 OUTLIER 159.73 -26.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 64.14 109.987 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.415 HH21 ' HB2' ' A' ' 3' ' ' SER . 0.1 OUTLIER -82.52 -22.1 35.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 73.1 110.304 179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.426 ' O ' ' CB ' ' A' ' 6' ' ' ASN . 40.9 pttt -78.81 -34.07 45.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 72.3 109.339 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.593 ' HA ' ' CD2' ' A' ' 10' ' ' TYR . 0.9 OUTLIER 162.07 90.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 51.33 109.282 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -109.61 -67.35 0.58 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.568 1.168 . . . . 55.24 111.05 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -177.08 -38.96 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 0.751 . . . . 71.33 109.363 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.49 -9.88 78.1 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 64.01 110.969 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -66.1 -43.06 88.32 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 0.804 . . . . 75.02 111.035 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.598 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.04 -58.08 10.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 62.43 109.309 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 42.02 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 70.43 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.572 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 62.04 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 16' ' ' PHE . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 71.23 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -48.1 75.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 72.23 110.258 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.67 -44.69 66.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 34.04 109.252 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.9 t -55.54 -27.91 21.96 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.548 1.155 . . . . 62.22 109.303 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 15.4 mt -77.82 -38.35 46.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 60.34 109.254 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 108.77 122.7 4.68 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.469 1.105 . . . . 73.02 111.035 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -60.74 -88.12 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.024 -0.831 . . . . 61.4 111.024 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 15.0 t -128.02 -157.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 0.796 . . . . 34.11 110.005 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.468 ' N ' ' CD ' ' A' ' 28' ' ' ARG . 1.6 mpt_? 61.35 169.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.44 110.273 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -106.54 -64.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 74.13 109.277 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -93.02 98.28 11.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 73.45 111.06 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.432 ' OD1' ' N ' ' A' ' 32' ' ' LYS . 52.4 p-10 -93.54 -17.48 23.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.13 109.286 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.432 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 1.1 mptt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 71.15 109.307 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.302 -0.258 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.43 31.61 6.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 73.3 110.282 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -106.2 -17.5 14.29 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 64.14 110.021 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 70.4 mtt-85 -75.44 -22.15 57.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 73.1 110.28 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.2 mtmp? -99.67 15.83 25.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 72.3 109.271 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.01 114.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 51.33 109.359 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.69 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 179.17 115.62 0.47 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 55.24 110.986 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.69 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.5 tp 87.67 -12.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.43 0.724 . . . . 71.33 109.266 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.35 -11.3 15.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.146 . . . . 64.01 110.988 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.61 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -71.02 -42.6 69.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 0.774 . . . . 75.02 111.062 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.61 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.0 -48.62 73.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 62.43 109.35 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 42.02 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.763 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 70.43 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.53 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.763 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 62.04 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.53 HG22 ' O ' ' A' ' 16' ' ' PHE . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 71.23 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 -54.47 -41.22 69.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 72.23 110.266 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 -41.28 91.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 34.04 109.295 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 76.1 t -65.5 -32.38 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.22 109.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.0 mt -84.22 -18.52 36.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 60.34 109.34 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -137.04 -123.18 2.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 73.02 110.994 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -146.85 -87.22 0.07 OUTLIER Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.983 -0.847 . . . . 61.4 110.983 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.481 ' O ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -155.49 138.49 15.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 0.763 . . . . 34.11 110.007 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 27' ' ' SER . 0.4 OUTLIER 160.5 78.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.415 1.072 . . . . 75.44 110.297 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -118.68 -71.21 0.75 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 74.13 109.328 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 3.9 m-85 -93.2 -176.54 4.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.122 . . . . 73.45 111.043 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.3 p-10 -178.48 41.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 75.13 109.262 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 71.15 109.265 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.3 -0.259 . . . . 74.13 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.33 34.52 4.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.549 1.156 . . . . 73.3 110.341 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 m -74.69 -16.5 60.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.097 . . . . 64.14 110.05 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.2 mtp-105 -82.05 -9.41 59.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 73.1 110.261 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -94.54 -20.71 19.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 72.3 109.275 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 5' ' ' LYS . 0.3 OUTLIER 164.56 127.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 51.33 109.297 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.679 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 150.55 119.93 0.94 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.476 1.11 . . . . 55.24 110.968 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.679 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.4 tp 87.78 -12.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 71.33 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -111.23 -12.11 16.35 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.143 . . . . 64.01 110.979 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.617 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -71.01 -42.67 69.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.402 0.707 . . . . 75.02 111.032 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.617 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.09 -48.62 73.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 62.43 109.321 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 42.02 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 70.43 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.579 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 62.04 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 71.23 110.267 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.65 -37.53 65.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 72.23 110.325 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -69.12 -41.33 77.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 34.04 109.255 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 55.0 t -57.68 -19.23 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 62.22 109.228 -179.907 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.5 mt -106.86 -22.63 12.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 60.34 109.317 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.87 98.85 2.47 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.441 1.088 . . . . 73.02 110.963 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -161.13 -107.73 0.22 Allowed Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.945 -0.862 . . . . 61.4 110.945 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 2.0 p -179.38 145.75 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 34.11 109.966 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.428 ' CZ ' ' HB2' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -155.14 178.23 10.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 75.44 110.303 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' CZ ' ' A' ' 28' ' ' ARG . 8.5 t0 71.17 101.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.13 109.331 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 4.9 m-85 47.89 33.18 3.14 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 73.45 110.954 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 66.7 t30 48.78 66.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 75.13 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.576 1.173 . . . . 71.15 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 4.0 mtp180 -110.64 41.89 1.7 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 73.3 110.382 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 m -99.74 -14.14 18.99 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.501 1.125 . . . . 64.14 109.94 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.9 mtt85 -88.83 -20.46 24.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 73.1 110.307 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.5 tptt -92.0 -64.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 72.3 109.274 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.83 114.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 51.33 109.3 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.466 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 159.24 -28.35 0.39 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 55.24 110.938 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.6 tp -115.01 -36.02 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.756 . . . . 71.33 109.272 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.542 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -66.91 -29.31 74.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 64.01 110.973 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.593 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.03 -35.36 71.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 75.02 111.025 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.47 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.59 -43.25 89.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 62.43 109.291 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.542 HG22 ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 42.02 111.065 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.764 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 70.43 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.526 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.764 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 62.04 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.526 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.432 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 71.23 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -55.7 -38.5 69.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 72.23 110.337 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.66 -41.49 83.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 34.04 109.268 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.7 t -59.26 -22.25 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 62.22 109.286 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 79.7 mt -92.71 -30.07 15.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 60.34 109.318 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 122.1 108.41 2.0 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.476 1.11 . . . . 73.02 111.032 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -124.85 -90.55 0.85 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.015 -0.834 . . . . 61.4 111.015 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.29 144.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 0.739 . . . . 34.11 109.943 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.89 57.68 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 75.44 110.358 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.96 32.17 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 74.13 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 10.1 m-85 -115.8 56.95 0.75 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 73.45 111.035 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 10.5 m120 55.25 26.61 8.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 75.13 109.329 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 71.15 109.265 -179.936 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.275 -0.269 . . . . 74.13 110.275 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.7 mpt_? -141.34 40.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 73.3 110.28 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -111.88 -22.4 11.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 64.14 109.964 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.4 mtm-85 -90.24 -22.12 21.79 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 73.1 110.196 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.7 mttm -95.78 23.04 6.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 72.3 109.231 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -104.71 82.21 1.86 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 51.33 109.254 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 155.78 -37.82 0.62 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.373 1.045 . . . . 55.24 111.068 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -115.35 -36.21 2.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 71.33 109.269 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.423 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -68.67 -28.11 73.36 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.158 . . . . 64.01 110.961 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.09 -31.98 68.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 0.736 . . . . 75.02 110.994 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.63 -47.13 87.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 62.43 109.299 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.43 ' O ' HD13 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 42.02 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.63 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 70.43 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.48 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.63 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 62.04 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.48 HG22 ' O ' ' A' ' 16' ' ' PHE . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 71.23 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 -54.21 -35.85 62.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 72.23 110.302 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.15 -27.86 63.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 34.04 109.354 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.56 HG12 HD23 ' A' ' 24' ' ' LEU . 4.5 t -78.49 -36.74 20.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 62.22 109.306 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.56 HD23 HG12 ' A' ' 23' ' ' VAL . 17.0 mt -88.95 13.98 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.42 1.075 . . . . 60.34 109.333 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -50.85 -34.87 30.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.495 1.122 . . . . 73.02 110.974 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.38 106.51 0.45 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 61.4 111.005 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.9 p -164.8 139.25 5.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 34.11 109.99 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -149.04 128.18 12.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 75.44 110.308 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.462 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 79.7 m-20 -153.55 44.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 74.13 109.301 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.462 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 10.5 m-85 -152.93 109.99 3.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.093 . . . . 73.45 110.955 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -138.16 89.18 2.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.082 . . . . 75.13 109.327 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 71.15 109.331 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.336 -0.246 . . . . 74.13 110.336 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 3' ' ' SER . 95.1 mtt180 56.92 83.53 0.1 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.415 1.072 . . . . 73.3 110.311 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.4 OUTLIER 159.79 -26.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 64.14 109.956 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.3 -13.53 52.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 73.1 110.317 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.4 mttm -86.0 -53.29 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 72.3 109.321 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.424 ' C ' ' ND2' ' A' ' 6' ' ' ASN . 1.1 t30 -161.9 116.99 1.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 51.33 109.302 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.677 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 159.92 103.32 0.19 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.511 1.132 . . . . 55.24 110.991 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.677 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 87.72 -12.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.43 0.724 . . . . 71.33 109.268 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -114.03 -11.43 12.42 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.458 1.099 . . . . 64.01 110.943 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.609 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.63 71.45 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 0.769 . . . . 75.02 110.999 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.573 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.4 -57.12 13.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 62.43 109.307 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.415 HG22 ' H ' ' A' ' 12' ' ' ILE . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 42.02 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.783 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 70.43 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.521 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.783 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 62.04 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.521 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 71.23 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.71 -35.74 63.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 72.23 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.23 -32.5 70.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.571 1.169 . . . . 34.04 109.278 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.8 t -63.48 -21.3 28.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 62.22 109.319 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 18.9 mt -105.04 14.1 29.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 60.34 109.31 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -152.15 -106.41 0.31 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.499 1.124 . . . . 73.02 111.022 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 150.11 108.71 0.45 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.013 -0.835 . . . . 61.4 111.013 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.6 p 167.47 138.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 34.11 109.946 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.44 48.56 1.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 75.44 110.341 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.14 -66.1 0.95 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 74.13 109.325 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -148.16 -86.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 73.45 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 28.9 t30 -135.3 32.85 3.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 75.13 109.35 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 32.4 mmtp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 71.15 109.301 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.312 -0.255 . . . . 74.13 110.312 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.41 48.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 73.3 110.323 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.91 8.96 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 64.14 109.961 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.34 -16.24 21.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 73.1 110.199 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 -34.13 22.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 72.3 109.359 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -139.81 106.99 5.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 51.33 109.275 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 175.25 -38.47 0.11 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.471 1.107 . . . . 55.24 110.996 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.4 mt -111.5 -28.35 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 0.781 . . . . 71.33 109.304 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.425 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -68.48 -36.77 84.51 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.499 1.125 . . . . 64.01 110.977 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.48 ' CG ' ' N ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.03 -36.85 72.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 75.02 111.01 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -50.77 -48.74 59.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 62.43 109.295 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.425 HG22 ' O ' ' A' ' 9' ' ' GLY . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 42.02 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.748 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 70.43 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.702 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.748 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 62.04 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 71.23 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -54.04 -38.51 65.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.23 110.257 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.53 -40.71 96.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.403 1.064 . . . . 34.04 109.293 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 91.0 t -57.71 -29.8 35.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 62.22 109.305 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -88.58 -30.55 19.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 60.34 109.283 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 39.65 55.09 2.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 73.02 110.981 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.87 106.46 0.24 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.005 -0.838 . . . . 61.4 111.005 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.4 p -171.29 140.35 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 34.11 109.958 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.64 39.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 75.44 110.412 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.54 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 8.9 p-10 -143.56 -49.01 0.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 74.13 109.341 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.54 ' CG ' ' O ' ' A' ' 29' ' ' ASP . 0.6 OUTLIER 176.27 125.68 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 73.45 111.009 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 20.7 t30 -76.88 -17.97 58.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 75.13 109.279 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 71.15 109.229 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mmm180 . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.265 -0.272 . . . . 74.13 110.265 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 44.37 47.97 8.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 73.3 110.338 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -129.91 9.0 5.31 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 64.14 109.978 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -17.1 52.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 73.1 110.307 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -85.77 -15.54 41.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 72.3 109.313 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -133.96 29.06 3.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 51.33 109.343 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.37 -126.02 5.26 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.45 1.094 . . . . 55.24 111.007 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 mp -115.16 -35.52 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 0.766 . . . . 71.33 109.352 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.3 -33.52 86.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.564 1.165 . . . . 64.01 111.015 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' TYR . 0.2 OUTLIER -69.09 -32.52 72.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 0.762 . . . . 75.02 111.029 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.43 -57.96 10.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 62.43 109.277 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.761 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 42.02 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 70.43 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.674 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 62.04 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.674 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 71.23 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 -54.2 -41.02 68.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 72.23 110.23 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.58 -44.06 97.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 34.04 109.346 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 95.6 t -55.65 -28.52 23.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.397 1.061 . . . . 62.22 109.306 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.5 mt -91.89 -24.7 19.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 60.34 109.36 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -146.72 -111.2 0.67 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.463 1.102 . . . . 73.02 111.014 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 134.0 95.84 0.55 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.02 -0.832 . . . . 61.4 111.02 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 p -155.02 179.84 8.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 0.755 . . . . 34.11 110.055 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 57.95 110.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 75.44 110.333 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -120.65 -51.74 2.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 74.13 109.275 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -108.62 -7.09 15.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 73.45 110.946 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 41.5 t30 68.71 50.91 0.63 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.5 1.125 . . . . 75.13 109.217 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 71.15 109.318 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.323 -0.251 . . . . 74.13 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 46.29 28.43 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.165 . . . . 73.3 110.329 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -102.3 -15.79 16.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 64.14 109.947 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 60.8 mtp85 -76.4 -8.02 56.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 73.1 110.272 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 28.1 mmtt -95.23 -40.97 9.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 72.3 109.364 179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 19.7 m-80 -103.45 -88.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 51.33 109.244 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.687 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 94.39 126.07 4.5 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.55 1.156 . . . . 55.24 111.049 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.687 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.81 -12.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 71.33 109.269 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.66 -9.0 20.06 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 64.01 110.992 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.92 -42.11 70.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 75.02 110.966 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -57.61 -57.91 10.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 62.43 109.333 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 42.02 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.777 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 70.43 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 62.04 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.568 HG22 ' O ' ' A' ' 16' ' ' PHE . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 71.23 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 -54.32 -37.56 64.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 72.23 110.332 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.43 -41.82 88.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 34.04 109.294 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.4 t -57.03 -27.63 27.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 62.22 109.247 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 36.4 mt -78.83 -45.16 21.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 60.34 109.286 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.64 -96.19 0.53 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.413 1.071 . . . . 73.02 110.984 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -162.39 -90.9 0.08 OUTLIER Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.018 -0.833 . . . . 61.4 111.018 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.77 -157.14 0.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 34.11 109.956 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 17.0 mmt180 56.22 -177.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 75.44 110.26 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -141.44 -53.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 74.13 109.29 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 5.8 t80 -127.45 157.69 39.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 73.45 110.95 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.431 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 5.2 p30 160.79 57.9 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 75.13 109.296 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 5.3 tptt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 71.15 109.28 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.354 -0.239 . . . . 74.13 110.354 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.96 89.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 73.3 110.27 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 68.37 14.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 64.14 109.972 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.2 -9.75 21.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.167 . . . . 73.1 110.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -70.66 -29.44 65.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 72.3 109.262 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -61.51 -88.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 51.33 109.342 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.68 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 84.1 130.84 1.97 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 55.24 110.977 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.68 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.71 -12.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 0.778 . . . . 71.33 109.28 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.4 -11.3 22.02 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.475 1.109 . . . . 64.01 111.003 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -40.39 71.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 0.774 . . . . 75.02 110.976 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.577 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -56.18 23.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 62.43 109.341 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 42.02 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.791 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 70.43 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.622 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 62.04 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 71.23 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -54.32 -44.56 72.15 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 72.23 110.331 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.61 -38.16 77.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 34.04 109.315 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 40.0 t -66.34 -25.36 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 62.22 109.302 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.5 mt -96.58 14.03 26.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 60.34 109.245 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -164.82 -111.33 0.25 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.552 1.157 . . . . 73.02 110.998 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 114.35 113.67 3.04 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.937 -0.865 . . . . 61.4 110.937 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.6 m -168.27 -152.21 0.11 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 0.743 . . . . 34.11 109.997 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 60.0 44.85 12.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 75.44 110.327 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -138.77 -62.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 74.13 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 33.3 m-85 56.75 46.22 20.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.463 1.102 . . . . 73.45 110.948 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -80.23 83.81 6.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.096 . . . . 75.13 109.307 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.165 . . . . 71.15 109.277 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.333 -0.247 . . . . 74.13 110.333 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 5.3 ttm180 -175.74 43.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 73.3 110.277 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.44 15.0 8.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 64.14 109.942 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.47 -8.22 59.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 73.1 110.339 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.71 -55.38 3.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 72.3 109.263 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -86.94 -88.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 51.33 109.371 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.475 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 92.37 -29.21 7.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.1 . . . . 55.24 110.985 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -114.97 -35.76 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.552 0.795 . . . . 71.33 109.278 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.3 -29.29 74.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.516 1.135 . . . . 64.01 111.031 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.595 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.01 -34.88 71.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 75.02 110.994 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.95 -57.05 14.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 62.43 109.313 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.749 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 42.02 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.704 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 70.43 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.488 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 62.04 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.488 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.733 ' O ' HD12 ' A' ' 24' ' ' LEU . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 71.23 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -38.94 66.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 72.23 110.323 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.6 -30.39 69.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 34.04 109.243 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 74.0 t -74.72 -26.63 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 62.22 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.733 HD12 ' O ' ' A' ' 20' ' ' GLU . 1.6 mp -108.7 14.01 24.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.573 1.171 . . . . 60.34 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 94.43 97.85 1.62 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.466 1.104 . . . . 73.02 110.948 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 174.78 91.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.987 -0.845 . . . . 61.4 110.987 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.7 -160.62 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 0.771 . . . . 34.11 109.957 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.1 mmt180 58.58 -179.39 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 75.44 110.273 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -121.38 -72.53 0.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 74.13 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.407 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 1.3 t80 -101.49 140.07 36.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 73.45 111.049 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 27.2 t-20 -158.91 96.01 1.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 75.13 109.274 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 71.15 109.266 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.317 -0.253 . . . . 74.13 110.317 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.485 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.1 tpp85 -174.92 95.17 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 73.3 110.238 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.5 OUTLIER 159.76 -26.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 64.14 109.97 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -21.72 58.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 73.1 110.275 -179.926 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -60.86 -39.03 87.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.3 109.295 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -69.58 -88.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 51.33 109.356 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.679 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 103.02 126.13 5.8 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.545 1.153 . . . . 55.24 110.996 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.679 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER 87.65 -12.18 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 0.81 . . . . 71.33 109.315 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -108.46 -11.84 22.64 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.503 1.127 . . . . 64.01 111.008 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.599 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.07 -39.53 72.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 0.795 . . . . 75.02 110.978 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.556 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -57.29 12.69 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.16 . . . . 62.43 109.319 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.778 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 42.02 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.71 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 70.43 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.529 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 62.04 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 71.23 110.318 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 -54.59 -48.09 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 72.23 110.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.18 -29.92 70.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 34.04 109.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 6.1 t -71.71 -19.4 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 62.22 109.281 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.1 mt -90.31 -35.05 15.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 60.34 109.332 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -61.39 -79.56 0.12 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.516 1.135 . . . . 73.02 110.99 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 167.02 101.38 0.15 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.001 -0.84 . . . . 61.4 111.001 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -134.76 173.28 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 34.11 110.035 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 74.26 -177.69 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 75.44 110.292 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -119.54 -41.74 2.68 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.509 1.131 . . . . 74.13 109.218 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 45.6 m-85 -90.2 73.56 7.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 73.45 110.965 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -146.65 115.1 6.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 75.13 109.273 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 71.15 109.337 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.537 ' H2 ' ' NE ' ' A' ' 4' ' ' ARG . 5.9 ptt-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.339 -0.245 . . . . 74.13 110.339 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 70.46 85.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.3 110.374 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 59.98 16.13 5.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.576 1.172 . . . . 64.14 110.041 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.537 ' NE ' ' H2 ' ' A' ' 1' ' ' ARG . 1.1 mtt-85 -86.76 -20.11 28.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 73.1 110.296 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.409 ' O ' ' CB ' ' A' ' 6' ' ' ASN . 0.0 OUTLIER -69.2 -59.09 3.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 72.3 109.282 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.409 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 1.7 t-20 76.5 107.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 51.33 109.323 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.467 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 152.86 -37.21 0.77 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 55.24 110.94 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.5 tp -114.88 -35.55 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.506 0.768 . . . . 71.33 109.286 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.3 73.47 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.466 1.104 . . . . 64.01 110.947 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.91 -34.17 71.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 0.773 . . . . 75.02 111.024 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.0 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 62.43 109.317 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 42.02 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.739 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 70.43 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.578 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 62.04 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.578 HG22 ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 71.23 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 -55.09 -36.08 65.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 72.23 110.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.52 -43.42 94.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 34.04 109.31 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 17.5 t -58.79 -33.55 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.413 1.071 . . . . 62.22 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -81.93 -28.67 32.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 60.34 109.367 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 125.61 113.52 1.93 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.502 1.126 . . . . 73.02 110.979 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 171.4 97.74 0.11 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.079 -0.808 . . . . 61.4 111.079 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.1 p 172.67 133.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 34.11 110.015 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.403 ' HD2' ' N ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -175.83 -175.93 0.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 75.44 110.303 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.2 t70 54.32 71.82 0.5 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.483 1.115 . . . . 74.13 109.37 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 44.79 46.32 8.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 73.45 110.995 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -47.0 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 75.13 109.32 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 71.15 109.338 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.292 -0.262 . . . . 74.13 110.292 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.8 mtp180 56.89 35.61 26.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 73.3 110.24 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.57 9.54 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 64.14 110.029 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -22.01 65.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 73.1 110.265 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.8 mttm -99.66 -38.61 8.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 72.3 109.318 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m120 58.54 100.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 51.33 109.292 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.509 ' O ' ' CG1' ' A' ' 8' ' ' ILE . . . 162.97 46.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.492 1.12 . . . . 55.24 111.054 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.509 ' CG1' ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 164.11 -30.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.462 0.742 . . . . 71.33 109.349 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.37 -11.21 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.607 1.192 . . . . 64.01 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.78 71.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 0.726 . . . . 75.02 111.003 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.567 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.5 -56.75 17.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.432 1.083 . . . . 62.43 109.318 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.706 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 42.02 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.803 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 70.43 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.803 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 62.04 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.23 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 -54.38 -42.53 70.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 72.23 110.302 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.66 -37.66 82.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 34.04 109.314 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 42.5 t -68.85 -31.2 49.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 62.22 109.305 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.2 mt -93.13 13.99 19.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.087 . . . . 60.34 109.315 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 77.59 98.09 0.2 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.519 1.137 . . . . 73.02 110.996 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -150.89 -94.84 0.11 Allowed Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.049 -0.82 . . . . 61.4 111.049 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.8 p -166.21 146.59 6.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 34.11 109.995 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.431 ' O ' ' NE ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -165.88 139.76 4.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 75.44 110.258 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -165.45 -46.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 74.13 109.276 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -95.28 155.81 16.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 73.45 111.014 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 49.0 m-80 -107.24 68.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 75.13 109.285 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.3 mtpt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 71.15 109.309 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.334 -0.246 . . . . 74.13 110.334 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 37.8 mmt180 -105.78 37.09 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 73.3 110.271 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.436 ' OG ' ' CE2' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -73.42 -9.47 58.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 64.14 110.024 179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -15.08 24.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 73.1 110.313 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -97.67 -41.57 8.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.3 109.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 36.4 m-20 -116.57 -88.63 0.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 51.33 109.339 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.93 48.24 1.64 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.466 1.103 . . . . 55.24 110.982 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.5 tp -176.98 -39.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 71.33 109.274 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.81 -13.04 61.5 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.151 . . . . 64.01 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.85 -39.58 72.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.406 0.709 . . . . 75.02 110.944 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.547 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -56.78 -56.49 20.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.14 . . . . 62.43 109.305 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.426 HG22 ' H ' ' A' ' 12' ' ' ILE . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 42.02 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 70.43 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.595 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 62.04 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.595 HG22 ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 71.23 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.06 -38.77 68.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 72.23 110.321 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.98 99.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 34.04 109.309 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.1 t -62.79 -41.71 93.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 62.22 109.248 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -71.25 -24.66 62.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 60.34 109.33 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 126.62 138.59 4.84 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.498 1.124 . . . . 73.02 110.985 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.5 95.54 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.01 -0.836 . . . . 61.4 111.01 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.48 -153.98 0.49 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 0.765 . . . . 34.11 109.955 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 61.1 96.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 75.44 110.237 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -119.16 -77.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 74.13 109.3 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.492 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 0.2 OUTLIER -116.52 13.57 15.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 73.45 110.946 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.492 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 4.9 m-20 156.32 -25.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 75.13 109.329 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 71.15 109.35 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.314 -0.254 . . . . 74.13 110.314 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.439 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -126.37 69.24 1.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 73.3 110.348 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 69.8 m -114.85 -9.04 12.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 64.14 110.023 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -20.76 3.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 73.1 110.298 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -88.91 -31.46 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 72.3 109.291 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 12.6 p-10 177.44 138.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 51.33 109.268 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.673 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 132.43 117.22 1.83 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.439 1.087 . . . . 55.24 110.993 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.673 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 87.8 -12.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 0.768 . . . . 71.33 109.238 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.458 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -111.31 -11.96 16.58 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.48 1.112 . . . . 64.01 111.009 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.607 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.85 -41.9 70.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 0.773 . . . . 75.02 110.992 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.76 -46.62 77.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 62.43 109.33 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 42.02 110.922 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 70.43 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.573 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 62.04 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 71.23 110.324 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -55.41 -35.13 65.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 72.23 110.341 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.53 -42.35 82.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 34.04 109.331 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.34 -19.81 11.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 62.22 109.254 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.429 ' N ' HD23 ' A' ' 24' ' ' LEU . 7.1 mt -97.3 -30.42 12.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 60.34 109.308 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.32 55.18 0.86 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.539 1.149 . . . . 73.02 111.011 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -100.36 -109.96 3.17 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.939 -0.864 . . . . 61.4 110.939 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.3 p -167.74 178.69 5.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.757 . . . . 34.11 109.958 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 53.7 66.34 1.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 75.44 110.312 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -118.07 35.11 4.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 74.13 109.258 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -127.65 92.05 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 73.45 111.01 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -121.17 35.45 4.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.138 . . . . 75.13 109.286 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 71.15 109.291 179.962 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.0 mtt180 -96.94 -93.63 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 73.3 110.266 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 1.1 p 159.84 -26.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 64.14 109.961 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 9.8 mmt180 -85.06 -16.46 40.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 73.1 110.277 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.0 tttp -96.41 15.69 20.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 72.3 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 167.77 93.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 51.33 109.301 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 167.27 -37.47 0.23 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.461 1.101 . . . . 55.24 110.975 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 71.33 109.286 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.9 -29.3 73.53 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.53 1.144 . . . . 64.01 110.951 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.604 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.06 -35.17 71.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.544 0.79 . . . . 75.02 110.996 -179.95 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.88 -53.62 56.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 62.43 109.319 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 42.02 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.77 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 70.43 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.542 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.77 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 62.04 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 16' ' ' PHE . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.572 ' O ' HD12 ' A' ' 24' ' ' LEU . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 71.23 110.326 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -39.09 67.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 72.23 110.295 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.71 64.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 34.04 109.237 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 83.1 t -71.83 -25.96 24.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.448 1.093 . . . . 62.22 109.32 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' O ' ' A' ' 20' ' ' GLU . 1.4 mp -114.59 14.0 17.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 60.34 109.281 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 61.42 110.38 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.459 1.099 . . . . 73.02 111.016 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -148.26 -90.28 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.023 -0.831 . . . . 61.4 111.023 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.43 150.34 19.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 0.78 . . . . 34.11 109.958 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.42 ' CD ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -167.82 135.54 2.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 75.44 110.276 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -141.65 53.43 1.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 74.13 109.304 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 7.5 m-85 -103.81 7.22 37.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.109 . . . . 73.45 110.972 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.8 m-20 -123.25 98.99 6.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 75.13 109.31 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.2 tttp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 71.15 109.31 179.975 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.251 -0.648 . . . . 62.43 109.251 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 42.02 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.725 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 70.43 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.61 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 62.04 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.61 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 71.23 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 72.23 110.275 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.268 -0.641 . . . . 62.43 109.268 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.402 ' H ' HG22 ' A' ' 12' ' ' ILE . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 42.02 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.702 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 70.43 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.606 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 62.04 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.606 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 71.23 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 72.23 110.238 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.243 -0.651 . . . . 62.43 109.243 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 42.02 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.711 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 70.43 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.45 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.711 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 62.04 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.45 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 71.23 110.323 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 72.23 110.236 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.309 -0.626 . . . . 62.43 109.309 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 42.02 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 70.43 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.572 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 62.04 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 16' ' ' PHE . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 71.23 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 72.23 110.258 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.35 -0.611 . . . . 62.43 109.35 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 42.02 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.763 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 70.43 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.53 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.763 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 62.04 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.53 HG22 ' O ' ' A' ' 16' ' ' PHE . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 71.23 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 72.23 110.266 -179.955 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.321 -0.622 . . . . 62.43 109.321 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 42.02 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 70.43 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.579 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 62.04 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 71.23 110.267 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 72.23 110.325 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.291 -0.633 . . . . 62.43 109.291 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.494 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 42.02 111.065 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.764 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 70.43 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.526 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.764 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 62.04 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.526 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.432 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 71.23 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 72.23 110.337 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 62.43 109.299 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.43 ' O ' HD13 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 42.02 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.63 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 70.43 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.48 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.63 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 62.04 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.48 HG22 ' O ' ' A' ' 16' ' ' PHE . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 71.23 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 72.23 110.302 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 62.43 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.415 HG22 ' H ' ' A' ' 12' ' ' ILE . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 42.02 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.783 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 70.43 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.521 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.783 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 62.04 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.521 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 71.23 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 72.23 110.319 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 62.43 109.295 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 42.02 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.748 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 70.43 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.702 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.748 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 62.04 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 71.23 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.23 110.257 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 62.43 109.277 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.761 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 42.02 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 70.43 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.674 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 62.04 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.674 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 71.23 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 72.23 110.23 -179.894 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.333 -0.618 . . . . 62.43 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 42.02 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.777 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 70.43 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 62.04 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.568 HG22 ' O ' ' A' ' 16' ' ' PHE . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 71.23 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 72.23 110.332 179.949 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.341 -0.614 . . . . 62.43 109.341 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 42.02 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.791 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 70.43 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.622 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 62.04 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 71.23 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 72.23 110.331 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 62.43 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.749 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 42.02 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.704 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 70.43 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.488 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 62.04 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.488 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.531 ' CD ' ' CD1' ' A' ' 16' ' ' PHE . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 71.23 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 72.23 110.323 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 62.43 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.778 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 42.02 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.71 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 70.43 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.529 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 62.04 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 71.23 110.318 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 72.23 110.307 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.317 -0.623 . . . . 62.43 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 42.02 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.739 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 70.43 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.578 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 62.04 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.578 HG22 ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 71.23 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 72.23 110.351 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 62.43 109.318 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.706 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 42.02 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.803 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 70.43 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.803 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 62.04 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.23 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 72.23 110.302 -179.955 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.305 -0.628 . . . . 62.43 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.426 HG22 ' H ' ' A' ' 12' ' ' ILE . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 42.02 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 70.43 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.595 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 62.04 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.595 HG22 ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 71.23 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 72.23 110.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 62.43 109.33 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 42.02 110.922 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 70.43 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.573 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 62.04 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 71.23 110.324 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 72.23 110.341 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 62.43 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 42.02 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.77 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 70.43 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.542 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.77 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 62.04 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 16' ' ' PHE . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 71.23 110.326 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 72.23 110.295 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mpt_? . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.289 -0.264 . . . . 74.13 110.289 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' A' ' 3' ' ' SER . 2.0 mtm-85 -147.65 23.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 73.3 110.329 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 3.0 t 78.78 8.46 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 64.14 110.021 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.76 -13.12 59.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 73.1 110.325 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -89.32 -23.51 22.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 72.3 109.293 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -113.54 87.96 2.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 51.33 109.35 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.476 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 178.32 -37.38 0.08 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.489 1.118 . . . . 55.24 110.991 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 tp -114.9 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.541 0.789 . . . . 71.33 109.341 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.23 73.43 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.522 1.139 . . . . 64.01 111.01 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -35.03 71.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 0.775 . . . . 75.02 110.999 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.01 -56.25 24.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 62.43 109.251 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.7 tp -66.81 -35.06 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 73.14 109.327 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.85 -28.02 73.41 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.492 1.12 . . . . 42.02 110.945 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.725 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 5.9 t80 -73.95 -47.19 39.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 0.772 . . . . 70.43 111.038 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.15 -51.0 34.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 61.23 109.297 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.61 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.41 -54.94 13.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 75.5 111.045 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.26 -23.83 42.33 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.479 1.112 . . . . 71.55 111.026 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.89 -49.92 47.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 62.04 109.297 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.61 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -68.43 -36.46 74.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.24 109.307 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -69.41 -31.6 70.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 71.23 110.344 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.8 mtp180 -55.24 -41.62 72.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 72.23 110.275 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.4 -34.33 77.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 34.04 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 71.0 t -67.91 -36.69 76.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 62.22 109.315 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 13.0 mt -89.6 14.06 12.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 60.34 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -52.65 -72.92 0.45 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.542 1.151 . . . . 73.02 110.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -97.84 -85.7 1.81 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.003 -0.839 . . . . 61.4 111.003 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -162.49 -152.19 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 0.751 . . . . 34.11 109.999 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.25 61.91 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 75.44 110.315 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 39.0 t0 -106.14 -19.52 13.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 74.13 109.267 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.535 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 9.9 m-85 -145.97 -149.07 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 73.45 111.016 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.468 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 8.8 t-20 79.87 44.25 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.093 . . . . 75.13 109.29 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 71.15 109.3 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.4 ' H1 ' ' HG2' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.337 -0.245 . . . . 74.13 110.337 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 30.4 mtp180 66.53 74.34 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 73.3 110.304 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.35 -20.86 54.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 64.14 110.006 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.9 ptt180 -70.85 -21.62 62.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 73.1 110.251 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -96.67 -20.69 18.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 72.3 109.291 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -93.51 85.4 4.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 51.33 109.298 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.474 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 177.04 -35.65 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.561 1.163 . . . . 55.24 110.951 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.9 tp -114.88 -35.41 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 71.33 109.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.98 -29.27 73.43 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.498 1.124 . . . . 64.01 110.978 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.0 -35.1 71.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 0.782 . . . . 75.02 110.979 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.465 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.5 -56.77 17.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 62.43 109.268 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.402 ' H ' HG22 ' A' ' 12' ' ' ILE . 3.3 tp -66.09 -36.05 76.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 73.14 109.316 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.94 -28.84 73.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.441 1.088 . . . . 42.02 111.02 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.702 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.3 t80 -74.83 -50.92 15.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.733 . . . . 70.43 110.927 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.92 -51.03 64.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 61.23 109.317 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.606 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.77 -54.91 13.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.173 . . . . 75.5 110.951 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.75 -22.7 41.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.516 1.135 . . . . 71.55 111.0 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -69.9 -51.91 29.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 0.747 . . . . 62.04 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.606 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.6 m -66.98 -34.47 70.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 75.24 109.35 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.487 ' OE1' ' CE1' ' A' ' 16' ' ' PHE . 4.3 mm-40 -70.77 -31.19 67.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 71.23 110.31 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.0 mtp85 -55.86 -46.16 78.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 72.23 110.238 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.41 -38.02 68.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.106 . . . . 34.04 109.226 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.6 t -67.29 -30.46 49.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 62.22 109.314 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 35.9 mt -78.95 -17.38 55.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 60.34 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 60.73 106.05 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 73.02 110.923 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 159.96 86.53 0.06 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.99 -0.844 . . . . 61.4 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 13.4 p 177.69 138.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 0.766 . . . . 34.11 109.998 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.41 38.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 75.44 110.317 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -100.4 35.95 2.0 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 74.13 109.326 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.497 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 1.4 m-85 -140.59 -178.14 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 73.45 111.049 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 1.0 OUTLIER 156.4 -25.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 75.13 109.306 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 mtmp? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 71.15 109.267 179.977 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.263 -0.273 . . . . 74.13 110.263 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.99 17.58 9.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 73.3 110.279 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.41 -17.42 12.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 64.14 109.977 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.63 -16.02 31.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 73.1 110.314 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.0 tptt -95.95 -66.47 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 72.3 109.302 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -114.12 90.28 3.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 51.33 109.282 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 165.39 -30.57 0.22 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.397 1.061 . . . . 55.24 110.984 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.4 tp -114.92 -35.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 0.752 . . . . 71.33 109.278 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.76 -29.29 73.66 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.46 1.1 . . . . 64.01 111.047 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -70.98 -34.7 71.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 0.744 . . . . 75.02 110.945 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.457 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.73 -47.97 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 62.43 109.243 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -70.0 -40.71 78.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 73.14 109.307 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -63.38 -27.85 71.4 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.48 1.113 . . . . 42.02 110.998 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.711 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.2 t80 -72.15 -48.23 45.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.764 . . . . 70.43 111.029 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.12 -51.06 58.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.14 . . . . 61.23 109.3 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.45 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -64.93 -54.99 22.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 75.5 111.002 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -21.38 54.64 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.504 1.127 . . . . 71.55 110.95 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.711 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.32 -51.92 18.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 0.804 . . . . 62.04 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.901 ' O ' HG23 ' A' ' 23' ' ' VAL . 29.2 m -68.48 -34.04 63.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.24 109.323 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' O ' HD23 ' A' ' 24' ' ' LEU . 31.2 mm-40 -68.29 -30.86 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 71.23 110.323 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.48 -44.95 63.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 72.23 110.236 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.99 -24.81 61.63 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 34.04 109.322 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.901 HG23 ' O ' ' A' ' 19' ' ' VAL . 3.3 t -55.85 -58.06 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 62.22 109.324 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.515 HD23 ' O ' ' A' ' 20' ' ' GLU . 0.3 OUTLIER -81.09 -46.65 14.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 60.34 109.268 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 135.85 -57.33 0.68 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.479 1.112 . . . . 73.02 111.059 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -129.08 -108.62 1.37 Allowed Glycine 0 CA--C 1.529 0.934 0 N-CA-C 111.023 -0.831 . . . . 61.4 111.023 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 12.8 p 177.8 135.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 0.73 . . . . 34.11 109.972 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -152.09 71.99 0.99 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 75.44 110.32 179.921 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -130.23 59.08 1.65 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.516 1.135 . . . . 74.13 109.283 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -120.97 117.88 28.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 73.45 110.996 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -142.08 83.41 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.08 . . . . 75.13 109.317 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 71.15 109.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 43.3 mtp85 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.302 -0.259 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.0 OUTLIER -166.52 62.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 73.3 110.286 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.8 OUTLIER 159.73 -26.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 64.14 109.987 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.415 HH21 ' HB2' ' A' ' 3' ' ' SER . 0.1 OUTLIER -82.52 -22.1 35.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 73.1 110.304 179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.446 ' O ' ' ND2' ' A' ' 6' ' ' ASN . 40.9 pttt -78.81 -34.07 45.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 72.3 109.339 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.593 ' HA ' ' CD2' ' A' ' 10' ' ' TYR . 0.3 OUTLIER 162.07 90.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 51.33 109.282 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -109.61 -67.35 0.58 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.568 1.168 . . . . 55.24 111.05 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -177.08 -38.96 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 0.751 . . . . 71.33 109.363 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.49 -9.88 78.1 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 64.01 110.969 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -66.1 -43.06 88.32 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 0.804 . . . . 75.02 111.035 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.598 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.04 -58.08 10.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 62.43 109.309 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -64.45 -32.06 56.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 73.14 109.261 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -70.07 -29.02 70.91 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.479 1.112 . . . . 42.02 110.963 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.6 t80 -75.02 -45.39 42.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 70.43 111.007 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.95 -51.1 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 61.23 109.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.572 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.6 OUTLIER -69.47 -55.09 11.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 75.5 110.977 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.99 -20.28 33.53 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.517 1.136 . . . . 71.55 110.997 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -70.67 -51.41 27.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 0.767 . . . . 62.04 109.299 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 16' ' ' PHE . 22.4 m -68.23 -34.05 64.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 75.24 109.323 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.4 mm-40 -70.66 -31.31 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 71.23 110.302 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -48.1 75.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 72.23 110.258 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.67 -44.69 66.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 34.04 109.252 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.9 t -55.54 -27.91 21.96 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.548 1.155 . . . . 62.22 109.303 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 15.4 mt -77.82 -38.35 46.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 60.34 109.254 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 108.77 122.7 4.68 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.469 1.105 . . . . 73.02 111.035 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -60.74 -88.12 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.024 -0.831 . . . . 61.4 111.024 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 15.0 t -128.02 -157.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 0.796 . . . . 34.11 110.005 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.468 ' N ' ' CD ' ' A' ' 28' ' ' ARG . 1.6 mpt_? 61.35 169.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.44 110.273 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -106.54 -64.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 74.13 109.277 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -93.02 98.28 11.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 73.45 111.06 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.432 ' OD1' ' N ' ' A' ' 32' ' ' LYS . 52.4 p-10 -93.54 -17.48 23.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.13 109.286 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.432 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 1.1 mptt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 71.15 109.307 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.302 -0.258 . . . . 74.13 110.302 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.43 31.61 6.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 73.3 110.282 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -106.2 -17.5 14.29 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 64.14 110.021 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 70.4 mtt-85 -75.44 -22.15 57.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 73.1 110.28 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.2 mtmp? -99.67 15.83 25.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 72.3 109.271 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.01 114.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 51.33 109.359 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.69 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 179.17 115.62 0.47 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 55.24 110.986 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.69 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.5 tp 87.67 -12.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.43 0.724 . . . . 71.33 109.266 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.35 -11.3 15.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.146 . . . . 64.01 110.988 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.61 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -71.02 -42.6 69.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 0.774 . . . . 75.02 111.062 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.61 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.0 -48.62 73.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 62.43 109.35 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.24 -31.82 48.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 73.14 109.331 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.17 -27.37 73.84 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.429 1.081 . . . . 42.02 111.023 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.763 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -72.31 -52.4 16.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 70.43 110.994 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.51 23.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 61.23 109.281 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.53 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.17 23.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 75.5 110.934 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.62 -20.83 53.28 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.573 1.171 . . . . 71.55 110.991 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.763 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.02 -49.12 30.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 62.04 109.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.53 HG22 ' O ' ' A' ' 16' ' ' PHE . 23.2 m -69.44 -35.88 68.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 75.24 109.368 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.437 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.3 mt-10 -68.32 -31.74 71.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 71.23 110.275 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 -54.47 -41.22 69.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 72.23 110.266 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 -41.28 91.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 34.04 109.295 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 76.1 t -65.5 -32.38 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.22 109.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.0 mt -84.22 -18.52 36.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 60.34 109.34 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -137.04 -123.18 2.21 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 73.02 110.994 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -146.85 -87.22 0.07 OUTLIER Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.983 -0.847 . . . . 61.4 110.983 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.481 ' O ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -155.49 138.49 15.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 0.763 . . . . 34.11 110.007 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 27' ' ' SER . 0.4 OUTLIER 160.5 78.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.415 1.072 . . . . 75.44 110.297 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -118.68 -71.21 0.75 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 74.13 109.328 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 3.9 m-85 -93.2 -176.54 4.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.122 . . . . 73.45 111.043 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.3 p-10 -178.48 41.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 75.13 109.262 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 71.15 109.265 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.3 -0.259 . . . . 74.13 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.33 34.52 4.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.549 1.156 . . . . 73.3 110.341 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 m -74.69 -16.5 60.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.097 . . . . 64.14 110.05 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.2 mtp-105 -82.05 -9.41 59.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 73.1 110.261 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -94.54 -20.71 19.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 72.3 109.275 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 5' ' ' LYS . 0.3 OUTLIER 164.56 127.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 51.33 109.297 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.679 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 150.55 119.93 0.94 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.476 1.11 . . . . 55.24 110.968 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.679 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.4 tp 87.78 -12.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 71.33 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -111.23 -12.11 16.35 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.143 . . . . 64.01 110.979 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.617 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -71.01 -42.67 69.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.402 0.707 . . . . 75.02 111.032 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.617 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.09 -48.62 73.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 62.43 109.321 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.4 OUTLIER -70.08 -31.78 48.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 73.14 109.306 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.21 -27.41 73.76 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 42.02 110.985 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.7 t80 -72.29 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 0.781 . . . . 70.43 110.97 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.33 -51.55 23.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 61.23 109.285 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.579 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.22 -55.21 23.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.41 1.069 . . . . 75.5 110.992 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.76 53.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.418 1.074 . . . . 71.55 111.025 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.95 -50.9 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.777 . . . . 62.04 109.321 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.9 m -65.91 -35.98 76.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.087 . . . . 75.24 109.323 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -68.09 -31.09 70.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.517 1.135 . . . . 71.23 110.267 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.65 -37.53 65.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 72.23 110.325 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -69.12 -41.33 77.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 34.04 109.255 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 55.0 t -57.68 -19.23 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 62.22 109.228 -179.907 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.5 mt -106.86 -22.63 12.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 60.34 109.317 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.87 98.85 2.47 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.441 1.088 . . . . 73.02 110.963 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -161.13 -107.73 0.22 Allowed Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.945 -0.862 . . . . 61.4 110.945 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 2.0 p -179.38 145.75 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 34.11 109.966 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.428 ' CZ ' ' HB2' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -155.14 178.23 10.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 75.44 110.303 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' CZ ' ' A' ' 28' ' ' ARG . 8.5 t0 71.17 101.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.13 109.331 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 4.9 m-85 47.89 33.18 3.14 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 73.45 110.954 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 66.7 t30 48.78 66.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 75.13 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.576 1.173 . . . . 71.15 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 4.0 mtp180 -110.64 41.89 1.7 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 73.3 110.382 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 m -99.74 -14.14 18.99 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.501 1.125 . . . . 64.14 109.94 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.9 mtt85 -88.83 -20.46 24.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 73.1 110.307 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.5 tptt -92.0 -64.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 72.3 109.274 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 60.83 114.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 51.33 109.3 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.466 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 159.24 -28.35 0.39 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 55.24 110.938 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.6 tp -115.01 -36.02 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.756 . . . . 71.33 109.272 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.542 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -66.91 -29.31 74.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 64.01 110.973 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.593 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.03 -35.36 71.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 75.02 111.025 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.47 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.59 -43.25 89.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 62.43 109.291 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.542 HG22 ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -71.12 -31.68 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 73.14 109.309 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.97 -27.46 73.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 42.02 111.065 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.764 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.6 t80 -72.05 -52.61 16.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 70.43 110.949 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -51.57 23.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 61.23 109.244 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.526 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.0 -55.23 23.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 75.5 111.049 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.63 -20.92 53.62 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 71.55 111.005 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.764 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.94 -51.62 17.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 0.768 . . . . 62.04 109.304 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.526 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.34 -38.35 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 75.24 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.432 ' HG3' ' CD1' ' A' ' 16' ' ' PHE . 1.2 mt-10 -66.46 -31.04 71.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 71.23 110.262 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -55.7 -38.5 69.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 72.23 110.337 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.66 -41.49 83.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 34.04 109.268 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 87.7 t -59.26 -22.25 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 62.22 109.286 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 79.7 mt -92.71 -30.07 15.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 60.34 109.318 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 122.1 108.41 2.0 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.476 1.11 . . . . 73.02 111.032 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -124.85 -90.55 0.85 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.015 -0.834 . . . . 61.4 111.015 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.29 144.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 0.739 . . . . 34.11 109.943 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.89 57.68 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 75.44 110.358 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.96 32.17 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 74.13 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 10.1 m-85 -115.8 56.95 0.75 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 73.45 111.035 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 10.5 m120 55.25 26.61 8.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 75.13 109.329 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 71.15 109.265 -179.936 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.275 -0.269 . . . . 74.13 110.275 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.7 mpt_? -141.34 40.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 73.3 110.28 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -111.88 -22.4 11.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 64.14 109.964 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.4 mtm-85 -90.24 -22.12 21.79 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 73.1 110.196 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.7 mttm -95.78 23.04 6.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 72.3 109.231 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -104.71 82.21 1.86 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 51.33 109.254 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 155.78 -37.82 0.62 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.373 1.045 . . . . 55.24 111.068 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -115.35 -36.21 2.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 71.33 109.269 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.423 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -68.67 -28.11 73.36 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.158 . . . . 64.01 110.961 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.09 -31.98 68.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 0.736 . . . . 75.02 110.994 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.63 -47.13 87.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 62.43 109.299 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.43 ' O ' HD13 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -73.98 -43.08 52.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.536 1.147 . . . . 73.14 109.292 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -61.11 -27.74 67.82 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.113 . . . . 42.02 110.926 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.63 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 7.4 t80 -66.98 -49.81 64.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 0.794 . . . . 70.43 110.961 -179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -51.37 25.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 61.23 109.372 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.48 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -55.89 -55.07 37.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 75.5 110.968 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -64.18 -24.13 68.59 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 71.55 111.03 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.63 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -45.02 60.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 0.74 . . . . 62.04 109.28 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.48 HG22 ' O ' ' A' ' 16' ' ' PHE . 32.2 m -73.5 -34.0 41.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 75.24 109.281 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -68.79 -31.83 71.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 71.23 110.362 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 ttp180 -54.21 -35.85 62.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 72.23 110.302 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.15 -27.86 63.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 34.04 109.354 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.56 HG12 HD23 ' A' ' 24' ' ' LEU . 4.5 t -78.49 -36.74 20.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 62.22 109.306 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.56 HD23 HG12 ' A' ' 23' ' ' VAL . 17.0 mt -88.95 13.98 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.42 1.075 . . . . 60.34 109.333 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -50.85 -34.87 30.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.495 1.122 . . . . 73.02 110.974 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.38 106.51 0.45 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 61.4 111.005 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.9 p -164.8 139.25 5.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 0.755 . . . . 34.11 109.99 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -149.04 128.18 12.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 75.44 110.308 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.462 ' O ' ' CD1' ' A' ' 30' ' ' TYR . 79.7 m-20 -153.55 44.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 74.13 109.301 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.462 ' CD1' ' O ' ' A' ' 29' ' ' ASP . 10.5 m-85 -152.93 109.99 3.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.093 . . . . 73.45 110.955 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -138.16 89.18 2.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.082 . . . . 75.13 109.327 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 71.15 109.331 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.336 -0.246 . . . . 74.13 110.336 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 3' ' ' SER . 95.1 mtt180 56.92 83.53 0.1 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.415 1.072 . . . . 73.3 110.311 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.4 OUTLIER 159.79 -26.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 64.14 109.956 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.3 -13.53 52.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 73.1 110.317 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.4 mttm -86.0 -53.29 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 72.3 109.321 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.424 ' C ' ' ND2' ' A' ' 6' ' ' ASN . 1.1 t30 -161.9 116.99 1.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 51.33 109.302 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.677 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 159.92 103.32 0.19 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.511 1.132 . . . . 55.24 110.991 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.677 HG22 ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 87.72 -12.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.43 0.724 . . . . 71.33 109.268 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -114.03 -11.43 12.42 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.458 1.099 . . . . 64.01 110.943 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.609 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.63 71.45 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 0.769 . . . . 75.02 110.999 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.573 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.4 -57.12 13.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 62.43 109.307 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.415 HG22 ' H ' ' A' ' 12' ' ' ILE . 2.6 tp -64.16 -34.33 68.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 73.14 109.288 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.54 -31.53 78.96 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.5 1.125 . . . . 42.02 110.982 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.783 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.6 t80 -72.84 -40.7 65.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 0.771 . . . . 70.43 111.028 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.06 -50.95 28.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.092 . . . . 61.23 109.324 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.521 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -67.23 -55.02 15.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 75.5 110.999 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.69 -24.85 54.5 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.517 1.136 . . . . 71.55 110.96 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.783 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.12 -52.02 52.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 62.04 109.222 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.521 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.23 -34.78 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 75.24 109.306 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -70.98 -30.97 67.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 71.23 110.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.71 -35.74 63.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 72.23 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.23 -32.5 70.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.571 1.169 . . . . 34.04 109.278 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.8 t -63.48 -21.3 28.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 62.22 109.319 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 18.9 mt -105.04 14.1 29.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 60.34 109.31 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -152.15 -106.41 0.31 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.499 1.124 . . . . 73.02 111.022 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 150.11 108.71 0.45 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.013 -0.835 . . . . 61.4 111.013 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.6 p 167.47 138.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 34.11 109.946 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.44 48.56 1.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 75.44 110.341 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.14 -66.1 0.95 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 74.13 109.325 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -148.16 -86.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 73.45 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 28.9 t30 -135.3 32.85 3.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 75.13 109.35 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 32.4 mmtp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 71.15 109.301 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.312 -0.255 . . . . 74.13 110.312 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.41 48.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 73.3 110.323 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.91 8.96 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 64.14 109.961 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.34 -16.24 21.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 73.1 110.199 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 -34.13 22.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 72.3 109.359 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -139.81 106.99 5.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 51.33 109.275 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 175.25 -38.47 0.11 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.471 1.107 . . . . 55.24 110.996 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.4 mt -111.5 -28.35 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 0.781 . . . . 71.33 109.304 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.425 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -68.48 -36.77 84.51 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.499 1.125 . . . . 64.01 110.977 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.48 ' CG ' ' N ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.03 -36.85 72.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 75.02 111.01 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -50.77 -48.74 59.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 62.43 109.295 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.425 HG22 ' O ' ' A' ' 9' ' ' GLY . 3.8 tp -69.87 -34.72 61.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 73.14 109.291 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.32 -27.97 73.39 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.538 1.149 . . . . 42.02 111.003 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.748 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 4.8 t80 -72.71 -52.04 16.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 70.43 110.982 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.38 -51.08 60.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 61.23 109.38 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.702 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.3 OUTLIER -67.05 -55.02 16.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 75.5 110.995 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.02 -23.92 53.1 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 71.55 110.986 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.748 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.45 -48.95 68.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 62.04 109.303 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 16' ' ' PHE . 27.7 m -70.16 -33.99 57.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.24 109.235 -179.919 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.448 ' OE2' ' CE1' ' A' ' 16' ' ' PHE . 2.5 mm-40 -70.61 -32.23 69.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 71.23 110.29 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -54.04 -38.51 65.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.23 110.257 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.53 -40.71 96.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.403 1.064 . . . . 34.04 109.293 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 91.0 t -57.71 -29.8 35.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 62.22 109.305 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -88.58 -30.55 19.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 60.34 109.283 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 39.65 55.09 2.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 73.02 110.981 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.87 106.46 0.24 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.005 -0.838 . . . . 61.4 111.005 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.4 p -171.29 140.35 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 34.11 109.958 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.64 39.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 75.44 110.412 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.54 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 8.9 p-10 -143.56 -49.01 0.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 74.13 109.341 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.54 ' CG ' ' O ' ' A' ' 29' ' ' ASP . 0.6 OUTLIER 176.27 125.68 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 73.45 111.009 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 20.7 t30 -76.88 -17.97 58.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 75.13 109.279 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 71.15 109.229 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mmm180 . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.265 -0.272 . . . . 74.13 110.265 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 44.37 47.97 8.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 73.3 110.338 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -129.91 9.0 5.31 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 64.14 109.978 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -17.1 52.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 73.1 110.307 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -85.77 -15.54 41.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 72.3 109.313 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.483 ' ND2' ' N ' ' A' ' 6' ' ' ASN . 0.0 OUTLIER -133.96 29.06 3.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 51.33 109.343 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.37 -126.02 5.26 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.45 1.094 . . . . 55.24 111.007 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.2 mp -115.16 -35.52 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 0.766 . . . . 71.33 109.352 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.3 -33.52 86.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.564 1.165 . . . . 64.01 111.015 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' TYR . 0.2 OUTLIER -69.09 -32.52 72.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 0.762 . . . . 75.02 111.029 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.43 -57.96 10.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 62.43 109.277 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.761 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -66.01 -32.69 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 73.14 109.259 -179.928 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.66 -28.16 72.5 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.512 1.133 . . . . 42.02 110.982 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.98 -46.04 37.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 70.43 111.007 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.02 -50.99 28.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.523 1.14 . . . . 61.23 109.324 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.674 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.15 -54.96 12.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 75.5 111.061 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.51 -19.64 34.95 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.531 1.145 . . . . 71.55 111.019 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.22 -51.1 26.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 62.04 109.233 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.674 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.4 m -65.74 -34.9 73.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 75.24 109.262 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 11.8 mm-40 -70.96 -32.48 69.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 71.23 110.263 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 mtp85 -54.2 -41.02 68.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 72.23 110.23 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.58 -44.06 97.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 34.04 109.346 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 95.6 t -55.65 -28.52 23.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.397 1.061 . . . . 62.22 109.306 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.5 mt -91.89 -24.7 19.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 60.34 109.36 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -146.72 -111.2 0.67 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.463 1.102 . . . . 73.02 111.014 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 134.0 95.84 0.55 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.02 -0.832 . . . . 61.4 111.02 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 p -155.02 179.84 8.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 0.755 . . . . 34.11 110.055 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 57.95 110.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 75.44 110.333 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -120.65 -51.74 2.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 74.13 109.275 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -108.62 -7.09 15.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 73.45 110.946 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 41.5 t30 68.71 50.91 0.63 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.5 1.125 . . . . 75.13 109.217 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 71.15 109.318 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.323 -0.251 . . . . 74.13 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 46.29 28.43 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.165 . . . . 73.3 110.329 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -102.3 -15.79 16.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 64.14 109.947 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 60.8 mtp85 -76.4 -8.02 56.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 73.1 110.272 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 28.1 mmtt -95.23 -40.97 9.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 72.3 109.364 179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 19.7 m-80 -103.45 -88.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 51.33 109.244 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.687 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 94.39 126.07 4.5 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.55 1.156 . . . . 55.24 111.049 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.687 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.81 -12.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 71.33 109.269 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -112.66 -9.0 20.06 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 64.01 110.992 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.92 -42.11 70.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 75.02 110.966 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -57.61 -57.91 10.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 62.43 109.333 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.493 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 2.9 tp -62.49 -32.21 54.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 73.14 109.32 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.33 -29.34 68.47 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.534 1.146 . . . . 42.02 111.048 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.777 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 1.7 t80 -74.99 -48.47 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 70.43 111.053 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -50.79 30.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 61.23 109.339 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -67.56 -54.95 15.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.519 1.137 . . . . 75.5 111.018 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.94 -22.68 49.13 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.518 1.136 . . . . 71.55 111.022 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -68.19 -50.98 50.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 0.793 . . . . 62.04 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.568 HG22 ' O ' ' A' ' 16' ' ' PHE . 30.7 m -69.45 -34.43 62.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 75.24 109.29 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -70.78 -32.37 69.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 71.23 110.305 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.5 mtp85 -54.32 -37.56 64.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 72.23 110.332 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.43 -41.82 88.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 34.04 109.294 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.4 t -57.03 -27.63 27.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 62.22 109.247 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 36.4 mt -78.83 -45.16 21.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 60.34 109.286 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.64 -96.19 0.53 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.413 1.071 . . . . 73.02 110.984 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -162.39 -90.9 0.08 OUTLIER Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.018 -0.833 . . . . 61.4 111.018 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.77 -157.14 0.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 34.11 109.956 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 17.0 mmt180 56.22 -177.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 75.44 110.26 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -141.44 -53.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 74.13 109.29 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 5.8 t80 -127.45 157.69 39.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 73.45 110.95 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.431 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 5.2 p30 160.79 57.9 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 75.13 109.296 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 5.3 tptt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 71.15 109.28 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.354 -0.239 . . . . 74.13 110.354 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.96 89.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 73.3 110.27 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 68.37 14.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 64.14 109.972 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.2 -9.75 21.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.167 . . . . 73.1 110.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -70.66 -29.44 65.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 72.3 109.262 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -61.51 -88.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 51.33 109.342 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.68 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 84.1 130.84 1.97 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 55.24 110.977 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.68 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.9 OUTLIER 87.71 -12.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 0.778 . . . . 71.33 109.28 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.4 -11.3 22.02 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.475 1.109 . . . . 64.01 111.003 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.99 -40.39 71.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 0.774 . . . . 75.02 110.976 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.577 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -56.18 23.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 62.43 109.341 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 3.2 tp -66.17 -32.27 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 73.14 109.258 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.63 -28.19 72.49 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.558 1.161 . . . . 42.02 110.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.791 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.99 -46.07 37.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 0.809 . . . . 70.43 110.983 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.84 -51.03 29.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 61.23 109.311 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.622 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -68.98 -55.06 12.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.113 . . . . 75.5 111.011 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -56.54 -24.17 45.84 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.44 1.087 . . . . 71.55 111.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.68 -51.93 50.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 0.786 . . . . 62.04 109.322 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 16' ' ' PHE . 28.4 m -67.81 -34.05 65.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 75.24 109.318 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -69.87 -31.0 68.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 71.23 110.282 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -54.32 -44.56 72.15 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.573 1.17 . . . . 72.23 110.331 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.61 -38.16 77.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 34.04 109.315 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 40.0 t -66.34 -25.36 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 62.22 109.302 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.5 mt -96.58 14.03 26.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 60.34 109.245 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -164.82 -111.33 0.25 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.552 1.157 . . . . 73.02 110.998 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 114.35 113.67 3.04 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 110.937 -0.865 . . . . 61.4 110.937 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.6 m -168.27 -152.21 0.11 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 0.743 . . . . 34.11 109.997 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 60.0 44.85 12.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 75.44 110.327 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -138.77 -62.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 74.13 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 33.3 m-85 56.75 46.22 20.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.463 1.102 . . . . 73.45 110.948 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -80.23 83.81 6.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.096 . . . . 75.13 109.307 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.165 . . . . 71.15 109.277 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.333 -0.247 . . . . 74.13 110.333 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 5.3 ttm180 -175.74 43.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 73.3 110.277 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.44 15.0 8.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 64.14 109.942 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.47 -8.22 59.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 73.1 110.339 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.71 -55.38 3.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 72.3 109.263 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -86.94 -88.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 51.33 109.371 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.475 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 92.37 -29.21 7.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.1 . . . . 55.24 110.985 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -114.97 -35.76 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.552 0.795 . . . . 71.33 109.278 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.3 -29.29 74.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.516 1.135 . . . . 64.01 111.031 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.595 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -71.01 -34.88 71.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 75.02 110.994 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -59.95 -57.05 14.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 62.43 109.313 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.749 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.78 -35.6 75.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 73.14 109.29 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.94 -29.84 75.85 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 42.02 111.029 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.704 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.3 t80 -75.08 -51.97 12.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 0.741 . . . . 70.43 110.976 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.488 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -62.84 -50.62 70.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 61.23 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.531 ' CD1' ' CD ' ' A' ' 20' ' ' GLU . 0.5 OUTLIER -69.57 -54.15 15.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 75.5 111.03 179.902 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.71 -18.5 38.91 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.498 1.124 . . . . 71.55 111.071 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.04 -51.41 21.84 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.427 0.722 . . . . 62.04 109.358 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.488 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -69.63 -33.92 58.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 75.24 109.291 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.733 ' O ' HD12 ' A' ' 24' ' ' LEU . 30.3 mt-10 -70.82 -31.26 67.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 71.23 110.346 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -38.94 66.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 72.23 110.323 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.6 -30.39 69.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 34.04 109.243 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 74.0 t -74.72 -26.63 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 62.22 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.733 HD12 ' O ' ' A' ' 20' ' ' GLU . 1.6 mp -108.7 14.01 24.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.573 1.171 . . . . 60.34 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 94.43 97.85 1.62 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.466 1.104 . . . . 73.02 110.948 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 174.78 91.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.987 -0.845 . . . . 61.4 110.987 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.7 -160.62 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 0.771 . . . . 34.11 109.957 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.1 mmt180 58.58 -179.39 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 75.44 110.273 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -121.38 -72.53 0.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 74.13 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.407 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 1.3 t80 -101.49 140.07 36.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 73.45 111.049 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 27.2 t-20 -158.91 96.01 1.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 75.13 109.274 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 71.15 109.266 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.317 -0.253 . . . . 74.13 110.317 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.485 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.1 tpp85 -174.92 95.17 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 73.3 110.238 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 0.5 OUTLIER 159.76 -26.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 64.14 109.97 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -21.72 58.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 73.1 110.275 -179.926 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -60.86 -39.03 87.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.3 109.295 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -69.58 -88.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 51.33 109.356 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.679 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 103.02 126.13 5.8 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.545 1.153 . . . . 55.24 110.996 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.679 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER 87.65 -12.18 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 0.81 . . . . 71.33 109.315 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -108.46 -11.84 22.64 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.503 1.127 . . . . 64.01 111.008 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.599 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.07 -39.53 72.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 0.795 . . . . 75.02 110.978 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.556 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.9 -57.29 12.69 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.16 . . . . 62.43 109.319 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.778 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -64.53 -34.96 73.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 73.14 109.301 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.33 -30.05 75.97 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.452 1.095 . . . . 42.02 110.945 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.71 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.5 t80 -75.03 -51.93 12.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 0.784 . . . . 70.43 110.99 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.529 ' O ' HG13 ' A' ' 19' ' ' VAL . . . -63.04 -51.07 68.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 61.23 109.225 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -69.21 -54.98 12.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 75.5 111.028 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.46 -18.94 31.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.524 1.14 . . . . 71.55 110.967 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.77 -51.33 19.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 0.777 . . . . 62.04 109.274 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' O ' ' A' ' 15' ' ' ALA . 1.2 m -70.19 -34.15 57.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 75.24 109.298 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -70.93 -31.71 68.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 71.23 110.318 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mtp85 -54.59 -48.09 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 72.23 110.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.18 -29.92 70.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 34.04 109.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 6.1 t -71.71 -19.4 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 62.22 109.281 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 23.1 mt -90.31 -35.05 15.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 60.34 109.332 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -61.39 -79.56 0.12 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.516 1.135 . . . . 73.02 110.99 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 167.02 101.38 0.15 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.001 -0.84 . . . . 61.4 111.001 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -134.76 173.28 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 34.11 110.035 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 74.26 -177.69 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 75.44 110.292 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -119.54 -41.74 2.68 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.509 1.131 . . . . 74.13 109.218 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 45.6 m-85 -90.2 73.56 7.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 73.45 110.965 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -146.65 115.1 6.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 75.13 109.273 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 71.15 109.337 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.537 ' H2 ' ' NE ' ' A' ' 4' ' ' ARG . 5.9 ptt-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.339 -0.245 . . . . 74.13 110.339 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 70.46 85.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.3 110.374 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 59.98 16.13 5.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.576 1.172 . . . . 64.14 110.041 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.537 ' NE ' ' H2 ' ' A' ' 1' ' ' ARG . 1.1 mtt-85 -86.76 -20.11 28.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 73.1 110.296 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.409 ' O ' ' CB ' ' A' ' 6' ' ' ASN . 0.0 OUTLIER -69.2 -59.09 3.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 72.3 109.282 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.409 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 1.7 t-20 76.5 107.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 51.33 109.323 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.467 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 152.86 -37.21 0.77 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 55.24 110.94 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 2.5 tp -114.88 -35.55 2.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.506 0.768 . . . . 71.33 109.286 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.96 -29.3 73.47 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.466 1.104 . . . . 64.01 110.947 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.91 -34.17 71.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 0.773 . . . . 75.02 111.024 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -60.0 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 62.43 109.317 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 2.8 tp -66.73 -35.73 75.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 73.14 109.288 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -68.14 -28.14 73.46 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.448 1.093 . . . . 42.02 110.994 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.739 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 8.5 t80 -74.14 -48.55 28.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 0.786 . . . . 70.43 111.031 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.37 -50.89 49.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 61.23 109.326 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.578 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.4 OUTLIER -68.66 -54.85 13.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.511 1.132 . . . . 75.5 111.022 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.22 -20.98 37.93 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.472 1.107 . . . . 71.55 110.933 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.09 -51.79 19.83 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.541 0.789 . . . . 62.04 109.276 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.578 HG22 ' O ' ' A' ' 16' ' ' PHE . 20.6 m -65.45 -35.67 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 75.24 109.309 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 9.7 mm-40 -70.27 -31.62 69.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 71.23 110.241 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.2 mtp85 -55.09 -36.08 65.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 72.23 110.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.52 -43.42 94.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 34.04 109.31 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 17.5 t -58.79 -33.55 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.413 1.071 . . . . 62.22 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.4 mt -81.93 -28.67 32.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 60.34 109.367 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 125.61 113.52 1.93 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.502 1.126 . . . . 73.02 110.979 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 171.4 97.74 0.11 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.079 -0.808 . . . . 61.4 111.079 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.1 p 172.67 133.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 34.11 110.015 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.403 ' HD2' ' N ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -175.83 -175.93 0.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 75.44 110.303 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.2 t70 54.32 71.82 0.5 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.483 1.115 . . . . 74.13 109.37 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 44.79 46.32 8.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 73.45 110.995 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -47.0 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 75.13 109.32 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 71.15 109.338 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.292 -0.262 . . . . 74.13 110.292 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.8 mtp180 56.89 35.61 26.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 73.3 110.24 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.57 9.54 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 64.14 110.029 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -22.01 65.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 73.1 110.265 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.8 mttm -99.66 -38.61 8.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 72.3 109.318 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m120 58.54 100.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 51.33 109.292 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.509 ' O ' ' CG1' ' A' ' 8' ' ' ILE . . . 162.97 46.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.492 1.12 . . . . 55.24 111.054 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.509 ' CG1' ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 164.11 -30.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.462 0.742 . . . . 71.33 109.349 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.37 -11.21 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.607 1.192 . . . . 64.01 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.08 -40.78 71.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 0.726 . . . . 75.02 111.003 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.567 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -56.5 -56.75 17.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.432 1.083 . . . . 62.43 109.318 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.706 HD13 ' C ' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -65.85 -32.22 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 73.14 109.296 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.81 -28.24 72.23 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.526 1.141 . . . . 42.02 111.006 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.803 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 2.4 t80 -74.98 -45.99 38.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 70.43 111.003 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.99 -51.01 27.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 61.23 109.288 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.13 -55.01 12.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 75.5 111.031 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.39 -19.08 31.89 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.451 1.094 . . . . 71.55 111.044 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.803 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -72.75 -50.65 23.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 62.04 109.31 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 16' ' ' PHE . 24.9 m -67.68 -35.95 74.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 75.24 109.287 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -68.82 -32.12 71.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.23 110.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 8.9 mtp85 -54.38 -42.53 70.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 72.23 110.302 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.66 -37.66 82.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 34.04 109.314 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 42.5 t -68.85 -31.2 49.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 62.22 109.305 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 44.2 mt -93.13 13.99 19.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.087 . . . . 60.34 109.315 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 77.59 98.09 0.2 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.519 1.137 . . . . 73.02 110.996 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -150.89 -94.84 0.11 Allowed Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.049 -0.82 . . . . 61.4 111.049 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.8 p -166.21 146.59 6.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 34.11 109.995 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.431 ' O ' ' NE ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -165.88 139.76 4.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 75.44 110.258 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -165.45 -46.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 74.13 109.276 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -95.28 155.81 16.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 73.45 111.014 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 49.0 m-80 -107.24 68.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 75.13 109.285 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 2.3 mtpt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 71.15 109.309 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.334 -0.246 . . . . 74.13 110.334 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 37.8 mmt180 -105.78 37.09 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 73.3 110.271 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.436 ' OG ' ' CE2' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -73.42 -9.47 58.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 64.14 110.024 179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -15.08 24.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 73.1 110.313 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -97.67 -41.57 8.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.3 109.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 36.4 m-20 -116.57 -88.63 0.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 51.33 109.339 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.93 48.24 1.64 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.466 1.103 . . . . 55.24 110.982 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.5 tp -176.98 -39.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 71.33 109.274 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.81 -13.04 61.5 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.151 . . . . 64.01 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -70.85 -39.58 72.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.406 0.709 . . . . 75.02 110.944 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.547 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -56.78 -56.49 20.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.14 . . . . 62.43 109.305 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.426 HG22 ' H ' ' A' ' 12' ' ' ILE . 3.0 tp -66.06 -32.53 58.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.14 109.322 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.65 -28.17 72.51 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.459 1.1 . . . . 42.02 111.002 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.794 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 10.2 t80 -74.92 -46.16 37.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 70.43 111.051 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.67 -50.95 31.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 61.23 109.35 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.595 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.5 OUTLIER -69.22 -55.02 11.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 75.5 110.895 -179.923 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -57.13 -20.64 35.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 71.55 111.001 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -71.21 -49.96 38.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 0.756 . . . . 62.04 109.284 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.595 HG22 ' O ' ' A' ' 16' ' ' PHE . 19.4 m -68.73 -34.02 62.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 75.24 109.255 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.77 -31.36 68.12 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.599 1.187 . . . . 71.23 110.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.06 -38.77 68.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 72.23 110.321 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.98 99.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 34.04 109.309 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.1 t -62.79 -41.71 93.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 62.22 109.248 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -71.25 -24.66 62.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 60.34 109.33 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 126.62 138.59 4.84 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.498 1.124 . . . . 73.02 110.985 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 156.5 95.54 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.01 -0.836 . . . . 61.4 111.01 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.48 -153.98 0.49 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 0.765 . . . . 34.11 109.955 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 61.1 96.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 75.44 110.237 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -119.16 -77.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 74.13 109.3 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.492 ' O ' ' CB ' ' A' ' 31' ' ' ASN . 0.2 OUTLIER -116.52 13.57 15.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 73.45 110.946 -179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.492 ' CB ' ' O ' ' A' ' 30' ' ' TYR . 4.9 m-20 156.32 -25.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 75.13 109.329 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 71.15 109.35 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.314 -0.254 . . . . 74.13 110.314 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.439 ' O ' ' CG ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -126.37 69.24 1.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 73.3 110.348 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 69.8 m -114.85 -9.04 12.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 64.14 110.023 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -20.76 3.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 73.1 110.298 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -88.91 -31.46 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 72.3 109.291 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.577 HD22 ' N ' ' A' ' 6' ' ' ASN . 0.1 OUTLIER 177.44 138.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 51.33 109.268 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.673 ' O ' HG22 ' A' ' 8' ' ' ILE . . . 132.43 117.22 1.83 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.439 1.087 . . . . 55.24 110.993 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.673 HG22 ' O ' ' A' ' 7' ' ' GLY . 0.3 OUTLIER 87.8 -12.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 0.768 . . . . 71.33 109.238 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.458 ' O ' HG22 ' A' ' 12' ' ' ILE . . . -111.31 -11.96 16.58 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.48 1.112 . . . . 64.01 111.009 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.607 ' CD1' ' N ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -70.85 -41.9 70.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 0.773 . . . . 75.02 110.992 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' N ' ' CD1' ' A' ' 10' ' ' TYR . . . -55.76 -46.62 77.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 62.43 109.33 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' PHE . 0.3 OUTLIER -70.63 -31.72 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 73.14 109.264 -179.941 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -69.02 -27.58 73.77 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.477 1.111 . . . . 42.02 110.922 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.767 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 6.9 t80 -71.93 -52.6 16.4 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 0.791 . . . . 70.43 110.978 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.42 -51.48 23.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 61.23 109.338 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.573 ' O ' HG22 ' A' ' 19' ' ' VAL . 1.0 OUTLIER -64.08 -55.05 24.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 75.5 111.027 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -59.84 -20.87 54.2 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.479 1.112 . . . . 71.55 110.94 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.767 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -73.03 -50.3 23.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 0.813 . . . . 62.04 109.244 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 16' ' ' PHE . 29.2 m -66.26 -37.43 79.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 75.24 109.331 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -67.21 -31.34 71.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 71.23 110.324 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -55.41 -35.13 65.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 72.23 110.341 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.53 -42.35 82.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 34.04 109.331 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.34 -19.81 11.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 62.22 109.254 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.429 ' N ' HD23 ' A' ' 24' ' ' LEU . 7.1 mt -97.3 -30.42 12.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 60.34 109.308 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 102.32 55.18 0.86 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.539 1.149 . . . . 73.02 111.011 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -100.36 -109.96 3.17 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.939 -0.864 . . . . 61.4 110.939 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.3 p -167.74 178.69 5.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.757 . . . . 34.11 109.958 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 53.7 66.34 1.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 75.44 110.312 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -118.07 35.11 4.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 74.13 109.258 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -127.65 92.05 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 73.45 111.01 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -121.17 35.45 4.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.138 . . . . 75.13 109.286 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 71.15 109.291 179.962 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.318 -0.253 . . . . 74.13 110.318 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 3' ' ' SER . 4.0 mtt180 -96.94 -93.63 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 73.3 110.266 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 2' ' ' ARG . 1.1 p 159.84 -26.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 64.14 109.961 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 9.8 mmt180 -85.06 -16.46 40.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 73.1 110.277 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.0 tttp -96.41 15.69 20.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 72.3 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 167.77 93.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 51.33 109.301 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.469 ' O ' ' CE2' ' A' ' 10' ' ' TYR . . . 167.27 -37.47 0.23 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.461 1.101 . . . . 55.24 110.975 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -35.51 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 71.33 109.286 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.9 -29.3 73.53 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.53 1.144 . . . . 64.01 110.951 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.604 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.2 OUTLIER -71.06 -35.17 71.82 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.544 0.79 . . . . 75.02 110.996 -179.95 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 10' ' ' TYR . . . -58.88 -53.62 56.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 62.43 109.319 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 4.1 tp -68.97 -37.21 76.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 73.14 109.318 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.06 -28.11 73.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 42.02 111.103 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.77 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 3.2 t80 -72.41 -44.31 62.64 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.519 0.776 . . . . 70.43 111.005 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.04 -50.85 29.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 61.23 109.269 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.542 ' O ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -66.88 -54.43 22.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 75.5 111.011 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -58.64 -24.04 56.19 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 71.55 110.967 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.77 ' HB2' ' O ' ' A' ' 14' ' ' TYR . . . -66.53 -50.72 62.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.791 . . . . 62.04 109.351 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 16' ' ' PHE . 35.8 m -72.02 -34.27 50.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 75.24 109.274 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.572 ' O ' HD12 ' A' ' 24' ' ' LEU . 14.8 mm-40 -70.73 -31.62 68.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.095 . . . . 71.23 110.326 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -39.09 67.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 72.23 110.295 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.71 64.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 34.04 109.237 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 83.1 t -71.83 -25.96 24.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.448 1.093 . . . . 62.22 109.32 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' O ' ' A' ' 20' ' ' GLU . 1.4 mp -114.59 14.0 17.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 60.34 109.281 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 61.42 110.38 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.459 1.099 . . . . 73.02 111.016 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -148.26 -90.28 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.023 -0.831 . . . . 61.4 111.023 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.43 150.34 19.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 0.78 . . . . 34.11 109.958 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.42 ' CD ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -167.82 135.54 2.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 75.44 110.276 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -141.65 53.43 1.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 74.13 109.304 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 7.5 m-85 -103.81 7.22 37.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.109 . . . . 73.45 110.972 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . . . . . . . . . 4.8 m-20 -123.25 98.99 6.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 75.13 109.31 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 6.2 tttp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 71.15 109.31 179.975 . . . . . . . . 0 0 . 1 stop_ save_