data_2jqs_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 2jqs _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 ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.335 -0.246 . . . . 0.0 110.335 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.668 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.668 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.689 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.643 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.689 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.22 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.689 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.644 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.689 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.683 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.683 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.586 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.6 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.6 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.589 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.378 -0.231 . . . . 0.0 110.378 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.604 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.604 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.587 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.593 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.67 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.67 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.646 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.632 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.646 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.607 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.608 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.608 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.67 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.652 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.67 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.655 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.646 ' CE1' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.655 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.602 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.599 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.596 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.595 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.602 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.599 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.664 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.664 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.614 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.614 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.652 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.65 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.652 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.671 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.651 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.671 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.408 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.666 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.649 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.666 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.598 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.598 ' CD1' HD11 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.402 -0.222 . . . . 0.0 110.402 . . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.232 -0.284 . . . . 0.0 110.232 . . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.61 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.61 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.604 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.604 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 16.6 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.53 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 179.917 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.24 2.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.33 -56.03 0.45 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.522 1.139 . . . . 0.0 110.894 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.8 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.482 ' O ' ' CB ' ' A' ' 5' ' ' SER . 61.3 m-20 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.33 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.335 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.668 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.482 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.668 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.49 14.62 2.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.88 0.33 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.594 1.184 . . . . 0.0 111.0 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.634 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.19 73.04 4.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 0.762 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.573 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.407 ' O ' ' OG ' ' A' ' 5' ' ' SER . 6.2 t0 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.179 -0.674 . . . . 0.0 109.179 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.689 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.643 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.407 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.689 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -83.26 15.26 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.38 -56.07 0.29 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 73.94 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.462 0.742 . . . . 0.0 109.366 179.887 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.407 ' O ' ' OG ' ' A' ' 5' ' ' SER . 10.1 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.32 -68.96 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.689 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.644 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.407 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.689 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -83.2 15.23 2.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.37 -56.01 0.29 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.483 1.114 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 73.98 4.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.394 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.413 ' O ' ' OG ' ' A' ' 5' ' ' SER . 4.5 m-20 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.23 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.683 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.413 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.683 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -83.08 15.08 2.98 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.47 -56.06 0.31 Allowed Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 73.92 4.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.418 0.717 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.56 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.9 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.87 -66.39 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.353 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.33 16.23 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.0 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.402 1.064 . . . . 0.0 110.993 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.12 74.98 4.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 0.797 . . . . 0.0 109.264 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' SER . 18.6 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.47 1.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.342 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.6 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.6 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.32 16.05 2.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.24 -55.88 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.162 . . . . 0.0 111.001 -179.925 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.25 74.94 4.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 0.784 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.28 1.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.378 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.604 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.604 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.621 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.49 16.24 2.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.28 -55.96 0.44 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.475 1.109 . . . . 0.0 110.942 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.621 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 74.85 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 0.731 . . . . 0.0 109.349 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.4 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.415 1.072 . . . . 0.0 110.318 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.623 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.28 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.623 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.92 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 0.734 . . . . 0.0 109.267 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.659 1.224 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 10.5 t0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.78 -66.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.391 1.057 . . . . 0.0 110.306 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.35 16.19 2.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.31 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.948 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.03 74.93 4.57 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.41 0.712 . . . . 0.0 109.345 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.183 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -109.38 -77.07 0.6 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.67 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.67 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.64 15.02 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.92 0.33 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.425 1.078 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.18 73.63 4.74 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.545 0.791 . . . . 0.0 109.329 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.558 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' SER . 71.1 m-20 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.83 -75.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.597 1.186 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.646 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.632 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.646 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.65 56.73 2.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 74.65 -54.48 2.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.604 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.09 -154.65 0.07 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 0.754 . . . . 0.0 109.305 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.417 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.29 1.18 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.607 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.417 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.628 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.15 16.54 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.04 -56.06 0.4 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.628 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.55 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.492 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.387 0 O-C-N 124.388 1.055 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.417 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.24 1.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.544 1.152 . . . . 0.0 110.349 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.608 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.608 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.417 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.627 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.18 16.48 2.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.13 -56.15 0.41 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.483 1.114 . . . . 0.0 110.963 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.627 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 75.43 4.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 0.742 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.494 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.47 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.93 -65.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.67 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.652 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.47 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.67 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.39 14.4 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.54 -55.84 0.32 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.556 1.16 . . . . 0.0 111.028 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.632 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.15 72.95 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 0.82 . . . . 0.0 109.305 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.58 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.415 ' O ' ' OG ' ' A' ' 5' ' ' SER . 11.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.31 -68.83 0.9 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 1.172 . . . . 0.0 110.278 -179.907 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.655 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.646 ' CE1' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.415 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.655 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -85.5 61.83 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 70.0 -55.6 0.79 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.475 1.109 . . . . 0.0 111.001 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.592 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 0.824 . . . . 0.0 109.371 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.594 1.184 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.484 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.5 t70 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.22 -66.5 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.564 1.165 . . . . 0.0 110.331 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.602 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.599 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 53.98 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.12 -52.93 3.4 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.17 -151.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 0.776 . . . . 0.0 109.337 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 4.4 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -66.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.339 179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.596 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.595 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.19 54.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.13 -53.05 3.41 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.587 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.1 -151.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 0.796 . . . . 0.0 109.327 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.485 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.14 -66.58 1.06 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.602 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.599 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.38 54.23 1.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.04 -52.99 3.37 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.438 1.086 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.06 -151.86 0.05 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.375 179.914 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.354 1.034 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.483 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.1 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.09 -66.55 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.421 1.076 . . . . 0.0 110.266 -179.931 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 54.11 1.91 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.0 -52.99 3.36 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.584 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.11 -151.92 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 0.747 . . . . 0.0 109.385 179.865 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' CA ' ' OG ' ' A' ' 5' ' ' SER . 6.6 t70 . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.216 -0.661 . . . . 0.0 109.216 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER -110.3 -78.05 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.327 -179.911 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.664 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.647 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.476 ' OG ' ' CA ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.664 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.31 58.15 3.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.31 -54.53 1.91 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.587 1.179 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.603 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.02 -154.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 0.727 . . . . 0.0 109.284 179.915 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.413 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.55 -63.49 1.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.361 1.038 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.614 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.614 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.413 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.09 16.54 2.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.08 -55.99 0.41 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.354 1.034 . . . . 0.0 111.063 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.44 4.72 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.497 0.763 . . . . 0.0 109.197 -179.938 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.493 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.584 1.178 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.449 ' N ' ' OG ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -110.1 -77.29 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 0.0 110.357 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.652 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.65 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.449 ' OG ' ' N ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.652 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -84.02 59.99 5.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.63 -55.1 1.27 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.403 1.064 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.604 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.769 . . . . 0.0 109.353 179.879 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 70.8 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? -109.58 -67.44 0.99 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.94 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.671 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.651 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.671 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.45 14.64 2.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.46 -55.76 0.31 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.595 1.184 . . . . 0.0 111.101 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 72.79 4.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 0.748 . . . . 0.0 109.289 179.951 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.576 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.489 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.408 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? -109.5 -71.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.666 HD23 ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.649 ' CE1' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.666 ' CE2' HD23 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -82.3 14.51 2.91 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.65 -55.83 0.34 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.413 1.071 . . . . 0.0 111.042 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.633 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.16 72.93 4.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.575 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.511 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.7 m-20 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.7 -77.11 0.6 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.598 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.598 ' CD1' HD11 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.01 16.19 2.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.3 -55.91 0.44 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.533 1.146 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.06 74.57 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.077 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.8 t70 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.66 -77.11 0.6 Allowed 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.597 1.185 . . . . 0.0 110.326 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.602 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.602 ' CD1' HD11 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.05 16.12 2.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.47 -55.84 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.424 1.077 . . . . 0.0 110.931 179.915 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 74.52 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 0.751 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . 0.501 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.417 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.455 -0.218 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.84 -65.25 1.18 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.389 1.055 . . . . 0.0 110.402 179.957 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.601 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.601 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.417 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.46 53.95 1.94 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.3 -52.94 3.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.585 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.23 -151.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.782 . . . . 0.0 109.24 -179.857 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.41 ' O ' ' OG ' ' A' ' 5' ' ' SER . 80.2 m-20 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.96 -65.24 1.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.232 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.61 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.61 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.41 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.28 53.93 1.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.08 -52.74 3.36 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.558 1.162 . . . . 0.0 110.995 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.581 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.32 -151.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 0.737 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.413 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -111.11 -66.18 1.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 110.347 -179.963 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.604 HD11 ' CD1' ' A' ' 4' ' ' TYR . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.604 ' CD1' HD11 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.413 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.3 53.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.44 -52.77 3.49 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.145 . . . . 0.0 110.99 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.584 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.25 -151.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.265 179.985 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.808 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.335 -0.246 . . . . 0.0 110.335 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.604 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.803 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.22 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.977 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.802 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.807 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.765 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.59 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.378 -0.231 . . . . 0.0 110.378 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.813 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.774 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.763 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.775 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.594 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.793 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.989 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.781 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.619 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.82 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.773 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.972 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.993 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.772 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.614 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.818 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.819 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.778 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.815 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.811 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.777 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 1.008 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.823 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 1.022 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.766 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.786 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.606 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.799 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.756 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.814 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.782 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.402 -0.222 . . . . 0.0 110.402 . . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.831 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.79 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.232 -0.284 . . . . 0.0 110.232 . . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.83 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.833 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.787 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 16.6 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.53 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 179.917 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.808 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.24 2.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.33 -56.03 0.45 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.522 1.139 . . . . 0.0 110.894 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.8 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.482 ' O ' ' CB ' ' A' ' 5' ' ' SER . 61.3 m-20 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.33 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.335 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.482 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.634 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.49 14.62 2.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.88 0.33 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.594 1.184 . . . . 0.0 111.0 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.634 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.19 73.04 4.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 0.762 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.573 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.2 t0 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.179 -0.674 . . . . 0.0 109.179 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.803 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.63 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.26 15.26 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.38 -56.07 0.29 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 73.94 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.462 0.742 . . . . 0.0 109.366 179.887 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.1 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.32 -68.96 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.977 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.802 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.2 15.23 2.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.37 -56.01 0.29 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.483 1.114 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 73.98 4.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.394 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.23 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.63 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.08 15.08 2.98 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.47 -56.06 0.31 Allowed Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 73.92 4.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.418 0.717 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.56 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.9 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.87 -66.39 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.353 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.807 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.765 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.33 16.23 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.0 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.402 1.064 . . . . 0.0 110.993 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.12 74.98 4.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 0.797 . . . . 0.0 109.264 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' SER . 18.6 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.47 1.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.342 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.32 16.05 2.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.24 -55.88 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.162 . . . . 0.0 111.001 -179.925 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.25 74.94 4.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 0.784 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.28 1.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.378 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.813 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.774 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.621 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.49 16.24 2.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.28 -55.96 0.44 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.475 1.109 . . . . 0.0 110.942 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.621 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 74.85 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 0.731 . . . . 0.0 109.349 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.4 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.415 1.072 . . . . 0.0 110.318 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.763 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.623 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.28 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.623 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.92 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 0.734 . . . . 0.0 109.267 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.659 1.224 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 10.5 t0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.78 -66.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.391 1.057 . . . . 0.0 110.306 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.775 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.35 16.19 2.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.31 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.948 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.03 74.93 4.57 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.41 0.712 . . . . 0.0 109.345 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.183 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -109.38 -77.07 0.6 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.793 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.64 15.02 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.92 0.33 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.425 1.078 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.18 73.63 4.74 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.545 0.791 . . . . 0.0 109.329 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.558 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' SER . 71.1 m-20 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.83 -75.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.597 1.186 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.989 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.781 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.619 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.65 56.73 2.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 74.65 -54.48 2.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.606 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.09 -154.65 0.07 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 0.754 . . . . 0.0 109.305 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.29 1.18 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.82 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.628 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.15 16.54 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.04 -56.06 0.4 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.628 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.55 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.492 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.387 0 O-C-N 124.388 1.055 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.24 1.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.544 1.152 . . . . 0.0 110.349 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.773 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.627 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.18 16.48 2.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.13 -56.15 0.41 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.483 1.114 . . . . 0.0 110.963 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.627 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 75.43 4.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 0.742 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.494 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.47 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.93 -65.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.972 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.47 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.632 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.39 14.4 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.54 -55.84 0.32 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.556 1.16 . . . . 0.0 111.028 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.632 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.15 72.95 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 0.82 . . . . 0.0 109.305 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.58 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.401 ' O ' ' HB2' ' A' ' 5' ' ' SER . 11.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.31 -68.83 0.9 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 1.172 . . . . 0.0 110.278 -179.907 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.993 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.772 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.401 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.614 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -85.5 61.83 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 70.0 -55.6 0.79 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.475 1.109 . . . . 0.0 111.001 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.591 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 0.824 . . . . 0.0 109.371 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.594 1.184 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.484 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.5 t70 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.22 -66.5 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.564 1.165 . . . . 0.0 110.331 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.818 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 53.98 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.12 -52.93 3.4 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.585 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.17 -151.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 0.776 . . . . 0.0 109.337 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 4.4 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -66.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.339 179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.819 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.778 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.19 54.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.13 -53.05 3.41 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.59 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.1 -151.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 0.796 . . . . 0.0 109.327 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.485 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.14 -66.58 1.06 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.815 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.38 54.23 1.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.04 -52.99 3.37 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.438 1.086 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.06 -151.86 0.05 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.375 179.914 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.354 1.034 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.483 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.1 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.09 -66.55 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.421 1.076 . . . . 0.0 110.266 -179.931 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.811 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.777 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 54.11 1.91 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.0 -52.99 3.36 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.11 -151.92 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 0.747 . . . . 0.0 109.385 179.865 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' CA ' ' OG ' ' A' ' 5' ' ' SER . 6.6 t70 . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.216 -0.661 . . . . 0.0 109.216 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER -110.3 -78.05 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.327 -179.911 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 1.008 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.476 ' OG ' ' CA ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.603 ' CE1' ' HB2' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.31 58.15 3.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.31 -54.53 1.91 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.587 1.179 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.603 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.02 -154.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 0.727 . . . . 0.0 109.284 179.915 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.412 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.55 -63.49 1.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.361 1.038 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.823 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.412 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.09 16.54 2.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.08 -55.99 0.41 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.354 1.034 . . . . 0.0 111.063 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.44 4.72 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.497 0.763 . . . . 0.0 109.197 -179.938 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.493 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.584 1.178 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.417 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -110.1 -77.29 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 0.0 110.357 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 1.022 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.766 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -84.02 59.99 5.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.63 -55.1 1.27 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.403 1.064 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.603 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.769 . . . . 0.0 109.353 179.879 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 70.8 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? -109.58 -67.44 0.99 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.94 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.45 14.64 2.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.46 -55.76 0.31 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.595 1.184 . . . . 0.0 111.101 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 72.79 4.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 0.748 . . . . 0.0 109.289 179.951 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.576 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.489 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? -109.5 -71.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.786 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.633 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.3 14.51 2.91 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.65 -55.83 0.34 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.413 1.071 . . . . 0.0 111.042 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.633 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.16 72.93 4.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.575 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.511 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.7 m-20 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.7 -77.11 0.6 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.799 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.756 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.01 16.19 2.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.3 -55.91 0.44 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.533 1.146 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.06 74.57 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.077 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.8 t70 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.66 -77.11 0.6 Allowed 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.597 1.185 . . . . 0.0 110.326 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.814 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.782 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.05 16.12 2.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.47 -55.84 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.424 1.077 . . . . 0.0 110.931 179.915 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 74.52 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 0.751 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . 0.501 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.408 ' CB ' ' HB2' ' A' ' 4' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.455 -0.218 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.84 -65.25 1.18 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.389 1.055 . . . . 0.0 110.402 179.957 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.831 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.79 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.4 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.46 53.95 1.94 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.3 -52.94 3.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.586 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.23 -151.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.782 . . . . 0.0 109.24 -179.857 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.406 ' O ' ' HB2' ' A' ' 5' ' ' SER . 80.2 m-20 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.96 -65.24 1.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.232 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.83 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.406 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.28 53.93 1.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.08 -52.74 3.36 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.558 1.162 . . . . 0.0 110.995 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.58 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.32 -151.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 0.737 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.411 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -111.11 -66.18 1.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 110.347 -179.963 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.833 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.787 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.411 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.3 53.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.44 -52.77 3.49 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.145 . . . . 0.0 110.99 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.25 -151.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.265 179.985 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.808 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.335 -0.246 . . . . 0.0 110.335 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.604 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.803 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.455 -0.22 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.977 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.802 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.807 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.765 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.59 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.378 -0.231 . . . . 0.0 110.378 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.813 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.774 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.763 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.775 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.594 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.793 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.989 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.781 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.619 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.82 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.773 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.972 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.447 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.993 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.772 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.614 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.818 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.819 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.778 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.815 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.811 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.777 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 1.008 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.6 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.823 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 4' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 1.022 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.766 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.786 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.606 ' CE2' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.799 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.756 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.814 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.782 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.402 -0.222 . . . . 0.0 110.402 . . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.831 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.79 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.232 -0.284 . . . . 0.0 110.232 . . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.83 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.833 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.787 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 16.6 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.53 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 179.917 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.808 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.48 60.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.57 -5.33 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 111.052 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.52 0.11 44.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.01 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.24 2.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 111.053 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.33 -56.03 0.45 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.522 1.139 . . . . 0.0 110.894 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.8 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.482 ' O ' ' CB ' ' A' ' 5' ' ' SER . 61.3 m-20 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.33 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.335 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.27 58.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.24 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.73 -4.43 59.16 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.482 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.73 -2.64 54.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.634 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.49 14.62 2.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 111.084 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.88 0.33 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.594 1.184 . . . . 0.0 111.0 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.634 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.19 73.04 4.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 0.762 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.573 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.2 t0 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.179 -0.674 . . . . 0.0 109.179 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.47 -33.91 58.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.803 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.55 -3.45 58.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.552 1.158 . . . . 0.0 110.971 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.97 -2.16 54.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.898 -179.912 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.63 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.26 15.26 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.38 -56.07 0.29 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 73.94 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.462 0.742 . . . . 0.0 109.366 179.887 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.1 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.32 -68.96 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.977 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.75 -33.71 58.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.187 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.802 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.51 -3.69 58.94 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.88 -2.19 54.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 0.0 109.989 -179.911 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.2 15.23 2.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.616 1.198 . . . . 0.0 111.054 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.37 -56.01 0.29 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.483 1.114 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 73.98 4.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.561 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.394 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.455 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.23 -69.15 0.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.63 -33.7 58.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.932 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.59 -3.54 58.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.94 -2.16 54.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.975 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.63 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.08 15.08 2.98 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.417 1.073 . . . . 0.0 111.043 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.47 -56.06 0.31 Allowed Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.63 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 73.92 4.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.418 0.717 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.56 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.9 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.87 -66.39 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.353 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.807 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.57 60.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.765 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.55 -5.41 59.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 110.93 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.43 -0.1 44.65 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.967 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.33 16.23 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.0 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.402 1.064 . . . . 0.0 110.993 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.12 74.98 4.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 0.797 . . . . 0.0 109.264 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' SER . 18.6 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.466 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.47 1.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.342 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.7 61.02 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.419 1.074 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.764 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.44 -5.31 59.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.389 1.056 . . . . 0.0 111.132 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.11 44.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.624 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.32 16.05 2.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 111.036 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.24 -55.88 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.162 . . . . 0.0 111.001 -179.925 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.624 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.25 74.94 4.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 0.784 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.85 -66.28 1.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.378 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.813 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.55 -34.62 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 179.911 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.774 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.59 -5.24 59.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.71 0.21 44.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.621 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.49 16.24 2.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.155 . . . . 0.0 111.017 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.28 -55.96 0.44 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.475 1.109 . . . . 0.0 110.942 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.621 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 74.85 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 0.731 . . . . 0.0 109.349 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.475 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.83 -66.4 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.415 1.072 . . . . 0.0 110.318 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.809 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.56 60.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.274 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.763 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.0 m-85 -85.62 -5.27 59.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.475 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.55 0.06 44.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.133 . . . . 0.0 110.019 179.946 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.623 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.44 16.28 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.411 1.07 . . . . 0.0 111.021 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.29 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.623 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.13 74.92 4.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 0.734 . . . . 0.0 109.267 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.499 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.659 1.224 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.479 ' O ' ' CB ' ' A' ' 5' ' ' SER . 10.5 t0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.465 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -109.78 -66.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.391 1.057 . . . . 0.0 110.306 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.43 -34.54 60.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.775 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.56 -5.35 59.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 111.032 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.54 0.14 44.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 110.074 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.35 16.19 2.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 111.073 179.916 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.31 -56.03 0.44 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.948 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.03 74.93 4.57 Favored 'General case' 0 C--N 1.327 -0.389 0 O-C-N 124.41 0.712 . . . . 0.0 109.345 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.498 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.183 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -109.38 -77.07 0.6 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.27 -33.66 59.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.231 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.793 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.0 m-85 -85.87 -6.67 59.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.155 . . . . 0.0 111.002 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 2.0 t -82.92 0.16 45.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.043 179.875 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.64 15.02 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.63 -55.92 0.33 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.425 1.078 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.18 73.63 4.74 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.545 0.791 . . . . 0.0 109.329 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.558 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' SER . 71.1 m-20 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.83 -75.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.597 1.186 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.989 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.37 -32.78 58.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.343 179.914 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.781 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.68 -9.12 57.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 5.4 t -84.06 0.99 46.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.612 1.195 . . . . 0.0 110.063 179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.619 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.65 56.73 2.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 74.65 -54.48 2.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.606 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.09 -154.65 0.07 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 0.754 . . . . 0.0 109.305 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.29 1.18 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.82 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.33 -34.38 61.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 179.865 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.39 -4.19 59.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.585 1.178 . . . . 0.0 111.083 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.66 0.07 44.88 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.128 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.628 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.15 16.54 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.04 -56.06 0.4 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.628 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.55 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.492 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.327 -0.387 0 O-C-N 124.388 1.055 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.469 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.53 -65.24 1.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.544 1.152 . . . . 0.0 110.349 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.817 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -34.28 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.773 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.36 -4.3 59.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.67 0.18 44.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.421 1.076 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.627 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.18 16.48 2.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.13 -56.15 0.41 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.483 1.114 . . . . 0.0 110.963 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.627 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 75.43 4.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 0.742 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.494 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.47 ' O ' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.93 -65.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.972 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.64 -34.89 58.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.397 1.061 . . . . 0.0 109.24 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.2 m-85 -85.58 -4.34 59.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.381 1.051 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.47 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.69 -2.93 55.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.632 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.39 14.4 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 110.985 -179.93 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.54 -55.84 0.32 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.556 1.16 . . . . 0.0 111.028 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.632 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.15 72.95 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 0.82 . . . . 0.0 109.305 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.58 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.401 ' O ' ' HB2' ' A' ' 5' ' ' SER . 11.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.447 ' O ' ' NE ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.31 -68.83 0.9 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 1.172 . . . . 0.0 110.278 -179.907 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.993 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.83 -32.82 57.83 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.772 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.0 m-85 -85.47 -5.47 59.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.099 . . . . 0.0 110.954 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.401 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.73 0.73 49.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 0.0 109.981 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.614 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -85.5 61.83 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.113 . . . . 0.0 110.939 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 70.0 -55.6 0.79 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.475 1.109 . . . . 0.0 111.001 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.591 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 0.824 . . . . 0.0 109.371 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.594 1.184 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.484 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.5 t70 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.458 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.22 -66.5 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.564 1.165 . . . . 0.0 110.331 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.818 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.46 -34.43 60.94 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.509 1.131 . . . . 0.0 109.342 179.9 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.2 m-85 -85.47 -6.22 59.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -83.28 0.27 46.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.556 1.16 . . . . 0.0 110.052 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 53.98 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 110.995 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.12 -52.93 3.4 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.585 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.17 -151.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 0.776 . . . . 0.0 109.337 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 4.4 m-20 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.463 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.2 -66.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.339 179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.819 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.51 -34.44 60.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.334 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.778 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.46 -6.16 59.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.42 0.21 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.923 -179.894 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.596 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.19 54.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 111.094 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.13 -53.05 3.41 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.59 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.1 -151.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 0.796 . . . . 0.0 109.327 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.485 ' O ' ' CB ' ' A' ' 5' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.14 -66.58 1.06 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.815 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -34.43 60.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.779 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.42 -6.17 59.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.145 . . . . 0.0 111.081 179.912 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.36 0.35 46.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.958 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.602 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.38 54.23 1.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.929 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.04 -52.99 3.37 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.438 1.086 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.06 -151.86 0.05 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.375 179.914 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.354 1.034 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.483 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.1 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.457 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.09 -66.55 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.421 1.076 . . . . 0.0 110.266 -179.931 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.811 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.56 -34.38 60.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.184 -179.915 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.777 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.1 m-85 -85.49 -6.3 59.21 Favored 'General case' 0 C--N 1.323 -0.586 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.7 OUTLIER -83.27 0.24 46.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 110.033 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.601 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.26 54.11 1.91 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.924 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.0 -52.99 3.36 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.11 -151.92 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 0.747 . . . . 0.0 109.385 179.865 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.476 ' CA ' ' OG ' ' A' ' 5' ' ' SER . 6.6 t70 . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.216 -0.661 . . . . 0.0 109.216 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER -110.3 -78.05 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.327 -179.911 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 1.008 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.5 -32.51 58.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.6 m-85 -85.56 -7.55 58.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.476 ' OG ' ' CA ' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -84.25 0.96 46.91 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.466 1.104 . . . . 0.0 110.121 179.965 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.603 ' CE1' ' HB2' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.31 58.15 3.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.596 1.185 . . . . 0.0 110.936 -179.921 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.31 -54.53 1.91 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.587 1.179 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.603 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.02 -154.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 0.727 . . . . 0.0 109.284 179.915 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.412 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.55 -63.49 1.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.361 1.038 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.823 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.0 -34.23 59.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.784 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.4 -4.6 59.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.412 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -82.59 0.19 44.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.644 1.215 . . . . 0.0 110.074 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -83.09 16.54 2.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.37 1.044 . . . . 0.0 110.934 -179.978 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.08 -55.99 0.41 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.354 1.034 . . . . 0.0 111.063 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.2 75.44 4.72 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.497 0.763 . . . . 0.0 109.197 -179.938 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.493 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.584 1.178 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.417 ' O ' ' CB ' ' A' ' 5' ' ' SER . 3.6 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -110.1 -77.29 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 0.0 110.357 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 1.022 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.4 -32.56 58.61 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 109.379 179.915 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.766 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.5 m-85 -85.53 -6.44 59.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 111.023 179.939 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -84.56 0.9 48.29 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.608 1.193 . . . . 0.0 110.06 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CD2' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -84.02 59.99 5.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.63 -55.1 1.27 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.403 1.064 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.603 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -77.92 -155.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.769 . . . . 0.0 109.353 179.879 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 5' ' ' SER . 70.8 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.4 tmm_? -109.58 -67.44 0.99 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.94 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.973 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.6 -34.61 58.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 179.984 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.776 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.59 -4.37 59.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 111.05 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.3 OUTLIER -82.68 -2.79 55.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.61 1.194 . . . . 0.0 110.047 179.921 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.631 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.45 14.64 2.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.887 -179.905 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.46 -55.76 0.31 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.595 1.184 . . . . 0.0 111.101 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.631 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.11 72.79 4.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 0.748 . . . . 0.0 109.289 179.951 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.576 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.489 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 3' ' ' LEU . 2.4 tmm_? -109.5 -71.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.97 ' O ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.57 -34.13 58.46 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.786 ' N ' HD13 ' A' ' 3' ' ' LEU . 2.1 m-85 -85.71 -4.6 59.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.914 -179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER -82.73 -2.68 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.382 1.051 . . . . 0.0 110.081 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.633 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.3 14.51 2.91 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 -180.0 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 67.65 -55.83 0.34 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.413 1.071 . . . . 0.0 111.042 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.633 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.16 72.93 4.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.575 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.511 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.7 m-20 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.7 -77.11 0.6 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.799 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.02 -34.05 59.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.983 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.756 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.61 -6.58 59.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.384 1.052 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.42 0.63 41.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.054 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.625 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.01 16.19 2.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 110.949 179.95 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.3 -55.91 0.44 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.533 1.146 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.625 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.06 74.57 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.5 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.077 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.509 ' O ' ' CB ' ' A' ' 5' ' ' SER . 2.8 t70 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.66 -77.11 0.6 Allowed 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.597 1.185 . . . . 0.0 110.326 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.814 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -76.03 -34.02 59.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.307 180.0 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.782 ' N ' HD13 ' A' ' 3' ' ' LEU . 3.5 m-85 -85.64 -6.5 59.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.509 ' CB ' ' O ' ' A' ' 1' ' ' ASP . 1.6 t -82.48 0.61 41.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.622 ' CZ ' ' O ' ' A' ' 8' ' ' LEU . 0.0 OUTLIER -82.05 16.12 2.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.614 1.196 . . . . 0.0 110.974 -179.957 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.47 -55.84 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.424 1.077 . . . . 0.0 110.931 179.915 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.622 ' O ' ' CZ ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -78.17 74.52 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 0.751 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . 0.501 ' N ' ' CE1' ' A' ' 6' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.408 ' CB ' ' HB2' ' A' ' 4' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.455 -0.218 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.467 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.84 -65.25 1.18 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.389 1.055 . . . . 0.0 110.402 179.957 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.831 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.5 -33.97 60.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.79 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.4 m-85 -85.44 -5.36 59.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.602 1.189 . . . . 0.0 111.067 179.936 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.4 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.55 0.32 47.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 109.995 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.46 53.95 1.94 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.595 1.184 . . . . 0.0 110.973 -179.949 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.3 -52.94 3.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.586 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.23 -151.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.782 . . . . 0.0 109.24 -179.857 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.406 ' O ' ' HB2' ' A' ' 5' ' ' SER . 80.2 m-20 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.46 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -110.96 -65.24 1.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.232 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.83 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.54 -33.94 60.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 -179.948 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.791 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.3 m-85 -85.34 -5.46 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 111.081 179.917 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.406 ' HB2' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.35 0.16 47.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.063 -180.0 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.592 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.28 53.93 1.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 111.039 -179.999 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.08 -52.74 3.36 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.558 1.162 . . . . 0.0 110.995 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.58 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.32 -151.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 0.737 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.411 ' O ' ' OG ' ' A' ' 5' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.459 ' NE ' ' O ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -111.11 -66.18 1.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 110.347 -179.963 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.833 ' C ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -75.49 -33.94 60.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.787 ' N ' HD13 ' A' ' 3' ' ' LEU . 4.5 m-85 -85.46 -5.58 59.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 111.053 179.949 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.411 ' OG ' ' O ' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -83.3 0.27 46.49 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.442 1.089 . . . . 0.0 110.083 179.891 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.588 ' CD2' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -80.3 53.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.971 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 77.44 -52.77 3.49 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.145 . . . . 0.0 110.99 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -78.25 -151.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.265 179.985 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 9' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_