data_1r9u_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 1r9u _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 ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 10.1 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.924 -1.139 . . . . 0.0 107.924 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.063 -1.088 . . . . 0.0 108.063 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 55.5 m . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 53.5 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.8 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 24.4 m . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.2 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.7 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.1 m . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.5 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 97.3 m . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 23.8 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 17.8 t-105 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.2 tt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 38.7 m . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 35.1 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 . . . . . 0 N--CA 1.455 -0.214 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 15.2 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.7 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.1 tt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.7 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 54.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 -68.96 -34.88 76.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 108.026 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -77.25 -51.67 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -75.59 -33.8 27.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.147 . . . . 0.0 109.255 -170.257 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 10.1 m -68.29 -41.89 80.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 112.986 177.138 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 61.6 mt -88.23 -19.62 26.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.351 -173.435 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.473 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 112.978 -170.44 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.473 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 43.1 mt-30 -87.98 -32.37 18.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -173.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.507 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 0.0 112.974 -167.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.507 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.487 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 113.074 -158.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.5 Cg_endo -74.97 -13.8 21.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.461 1.769 . . . . 0.0 111.046 -170.127 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 -68.59 -32.75 72.88 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -75.14 -51.31 13.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt -74.31 -33.19 33.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 -170.566 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 21.2 m -68.31 -41.71 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 113.019 177.578 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 51.5 mt -87.28 -22.65 25.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 109.334 -173.719 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.465 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 113.041 -169.716 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.465 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 83.6 mt-30 -86.83 -32.63 20.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.263 -173.827 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.514 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 112.961 -167.786 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.514 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.477 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 113.014 -159.29 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.477 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.93 -13.2 21.63 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -165.211 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 -59.58 -42.56 92.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 107.924 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -72.76 -48.33 39.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp -68.29 -44.55 83.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -177.313 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m -57.75 -42.44 83.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.426 1.079 . . . . 0.0 112.98 179.754 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 24.3 mt -86.13 -19.7 29.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 -174.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.51 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 113.051 -167.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.51 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -87.67 -29.5 21.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.413 1.071 . . . . 0.0 110.273 -174.786 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.525 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 112.996 -167.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.525 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.479 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 112.976 -159.191 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.479 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -11.49 21.47 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.488 1.783 . . . . 0.0 111.004 -165.338 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 -69.42 -38.31 77.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 108.063 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -72.71 -50.76 22.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt -61.36 -57.69 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 178.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 55.5 m -53.57 -43.25 68.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 113.011 -177.704 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 78.4 mt -90.74 -16.25 28.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 -172.745 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.489 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 113.007 -171.064 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.489 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -86.05 -30.52 22.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.318 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.521 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 113.019 -167.425 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.521 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.476 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 113.008 -159.187 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.476 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.96 -11.32 21.54 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.557 1.82 . . . . 0.0 111.007 -165.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 -64.72 -43.11 94.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 107.986 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -71.31 -50.31 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt -61.64 -54.48 34.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.455 1.097 . . . . 0.0 109.284 179.068 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 53.5 m -54.64 -41.31 69.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 113.042 -179.0 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 23.1 mt -87.11 -21.69 25.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -173.857 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.479 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 113.011 -167.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.479 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 65.0 mt-30 -88.12 -30.95 19.45 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 110.287 -173.765 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.476 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 113.087 -169.421 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.476 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.473 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 113.005 -159.239 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.473 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.02 -12.85 21.48 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.5 1.79 . . . . 0.0 110.943 -165.477 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 -62.43 -43.63 98.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 108.032 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 -72.6 -53.73 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt -63.96 -55.79 20.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m -54.34 -43.85 71.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 113.127 -177.784 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 65.8 mt -90.11 -17.08 28.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -173.21 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.51 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 113.022 -169.314 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.51 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 39.7 mt-30 -90.64 -28.18 18.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -173.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.523 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.595 1.185 . . . . 0.0 112.978 -170.453 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.523 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.458 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 112.968 -159.578 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.04 -18.05 18.95 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.467 1.772 . . . . 0.0 110.961 -163.192 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 -60.32 -47.86 84.22 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -71.05 -49.57 43.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp -66.31 -48.24 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.028 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.8 m -58.73 -42.81 89.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.42 1.075 . . . . 0.0 112.922 -178.738 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 85.5 mt -89.44 -18.49 26.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -174.617 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.506 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 113.013 -169.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.506 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.5 mt-30 -91.59 -27.77 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.393 1.058 . . . . 0.0 110.339 -172.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.478 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.415 1.072 . . . . 0.0 112.984 -170.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.478 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 113.047 -157.726 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.486 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.03 -13.45 21.34 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.482 1.78 . . . . 0.0 110.96 -165.669 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.087 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 -56.99 -48.05 79.36 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -72.09 -51.02 23.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -70.37 -46.98 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 -175.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 24.4 m -56.42 -40.02 74.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 113.017 -179.402 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.6 mt -86.61 -23.79 25.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.355 -173.749 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.468 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 112.993 -168.523 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.468 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 90.5 mt-30 -87.49 -30.64 20.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.357 -173.455 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.515 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 113.026 -168.155 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.515 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.471 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.412 1.07 . . . . 0.0 112.955 -159.12 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.471 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.1 Cg_endo -74.93 -14.12 21.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.514 1.797 . . . . 0.0 110.998 -164.537 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.026 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 -63.74 -36.88 85.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 -78.13 -49.26 14.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt -74.46 -32.71 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.229 -169.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.2 m -68.94 -41.74 77.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 113.013 177.395 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.2 mt -88.29 -21.36 24.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 -173.25 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.467 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 113.01 -170.465 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.467 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -85.9 -33.17 21.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.574 1.171 . . . . 0.0 110.291 -174.597 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.492 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 112.998 -167.449 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.492 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.524 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 113.016 -159.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.524 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.0 Cg_endo -75.04 -13.76 21.23 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.46 1.768 . . . . 0.0 111.013 -161.852 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 -60.8 -45.65 93.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 108.035 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 -72.62 -52.7 14.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt -64.33 -52.55 54.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 109.265 -179.308 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.7 m -59.23 -40.82 87.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 113.014 -179.423 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.8 mt -88.3 -21.35 24.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.292 -173.496 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.471 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 113.043 -169.412 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.471 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 80.6 mt-30 -88.96 -30.42 18.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.337 -173.308 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.526 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 113.03 -169.486 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.526 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.479 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 112.999 -159.22 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.479 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.97 -11.34 21.52 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.554 1.818 . . . . 0.0 111.04 -164.501 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.029 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 -67.62 -35.1 78.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 1.181 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -72.5 -50.34 26.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt -62.19 -56.72 15.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 178.888 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.1 m -53.16 -45.43 68.46 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 113.029 -176.319 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 92.9 mt -90.79 -16.76 27.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -173.774 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.507 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 113.002 -169.362 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.507 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -87.69 -32.86 18.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.256 -175.912 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.465 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 113.015 -170.246 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.465 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.479 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 113.034 -158.495 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.479 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -12.63 21.49 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.514 1.797 . . . . 0.0 110.995 -165.604 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.057 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -65.47 -38.16 88.95 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 -72.76 -50.84 21.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt -75.67 -31.62 23.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -169.414 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.5 m -68.84 -42.71 76.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 113.059 177.326 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -87.41 -20.6 26.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -172.677 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.447 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 112.958 -170.63 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.447 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 -85.18 -31.64 23.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.254 -179.884 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.537 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 113.041 -164.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.537 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 113.057 -159.611 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.522 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -13.01 21.48 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.59 1.837 . . . . 0.0 110.952 -157.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -67.52 -36.28 80.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.538 1.149 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 -69.27 -46.57 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt -75.94 -30.88 21.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 -170.276 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m -68.23 -43.4 78.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 113.046 177.857 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.8 mt -86.78 -22.64 25.78 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -174.063 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.465 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 112.979 -168.852 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.465 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -86.79 -32.61 20.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -174.539 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.484 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 112.974 -168.451 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.484 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.52 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 113.001 -158.861 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.52 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.0 -16.4 20.21 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.423 1.749 . . . . 0.0 111.019 -165.939 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 -64.86 -38.77 92.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -75.35 -48.54 22.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt -60.45 -58.86 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 178.093 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 97.3 m -54.68 -44.81 73.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 112.974 -175.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 91.0 mt -91.82 -18.21 24.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 -173.388 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.488 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.428 1.08 . . . . 0.0 112.992 -171.681 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.488 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 87.4 mt-30 -89.56 -30.08 18.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 110.361 -173.334 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.528 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 112.987 -170.044 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.528 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.481 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 113.02 -157.312 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.481 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.45 21.53 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.526 1.803 . . . . 0.0 110.997 -165.699 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 -67.78 -35.68 79.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 107.968 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 -75.27 -48.41 23.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt -60.14 -58.42 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 177.909 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 23.8 m -55.13 -45.0 75.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 113.0 -176.981 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.12 -19.26 25.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.308 -174.662 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.509 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 -168.098 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.509 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -92.54 -26.62 17.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -172.811 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.468 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.413 1.07 . . . . 0.0 113.015 -174.172 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.468 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.461 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 112.971 -159.541 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.461 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -12.29 21.45 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 0.0 110.991 -162.888 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.037 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 17.8 t-105 -69.42 -37.42 77.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 108.027 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 -75.63 -52.66 10.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.2 tt -73.65 -33.36 38.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -170.325 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m -69.38 -40.77 77.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 112.944 176.92 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -86.26 -23.76 26.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -174.062 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.464 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 113.008 -168.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.464 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 86.7 mt-30 -86.94 -32.91 19.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -173.86 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.52 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.434 1.084 . . . . 0.0 112.981 -167.661 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.52 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.48 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.557 1.161 . . . . 0.0 113.01 -159.267 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.05 -13.48 21.29 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.448 1.762 . . . . 0.0 110.964 -165.179 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 -61.32 -46.72 89.1 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 -72.89 -53.4 11.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt -63.56 -60.79 2.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.585 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 38.7 m -54.03 -42.21 68.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.414 1.071 . . . . 0.0 112.939 -177.919 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 69.3 mt -86.84 -21.02 26.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -173.605 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.481 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 113.068 -166.14 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.481 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 58.8 mt-30 -88.37 -30.71 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 -173.169 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.542 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 113.037 -165.456 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.542 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.515 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 112.99 -153.112 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -17.81 19.22 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.42 1.747 . . . . 0.0 110.919 -166.265 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.056 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 -67.42 -38.57 84.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -75.46 -50.24 16.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt -61.28 -58.19 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 178.338 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 35.1 m -52.9 -46.61 68.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 113.062 -175.722 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.6 -17.85 27.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -174.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.517 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 112.956 -168.703 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.517 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 51.7 mm-40 -97.8 -18.2 18.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.616 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.515 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 112.981 -175.864 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.515 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.467 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 112.993 -159.196 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.467 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.08 -9.37 20.63 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 111.012 -167.605 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.068 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 -69.01 -32.26 71.67 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 -74.44 -51.18 15.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -74.08 -32.9 34.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -170.435 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m -68.17 -42.51 79.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.142 . . . . 0.0 113.027 177.879 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.5 mt -89.12 -20.07 24.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.353 -173.114 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.464 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.602 1.189 . . . . 0.0 113.008 -171.22 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.464 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -85.11 -35.64 21.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -175.074 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.518 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 112.978 -166.518 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.518 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.534 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 112.979 -159.509 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.05 -13.44 21.3 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.429 1.752 . . . . 0.0 110.963 -159.598 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 -63.43 -42.0 98.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 107.977 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 -70.9 -50.98 29.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt -65.04 -53.54 40.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m -54.08 -43.29 70.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 113.003 -178.372 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 40.9 mt -90.12 -15.21 32.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -173.346 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 113.003 -169.899 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.522 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 54.6 mt-30 -89.87 -29.79 18.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -173.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.517 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.428 1.08 . . . . 0.0 112.924 -168.374 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.517 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.484 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 113.069 -158.735 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.484 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.06 -13.77 21.19 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.47 1.774 . . . . 0.0 111.004 -165.158 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 -62.0 -43.91 97.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.018 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 -71.43 -49.43 41.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -69.29 -45.51 79.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 -176.48 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 15.2 m -59.39 -42.34 91.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 113.02 -179.73 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 82.8 mt -87.86 -19.96 26.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -174.811 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.503 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 112.988 -168.811 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.503 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 23.2 mt-30 -92.62 -25.82 18.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 -172.036 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 113.018 -171.547 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.522 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.469 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.565 1.165 . . . . 0.0 113.012 -159.224 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.2 Cg_endo -74.95 -26.93 10.55 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.454 1.765 . . . . 0.0 110.995 -169.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 -61.24 -43.96 98.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 -71.07 -54.59 10.6 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt -64.85 -55.55 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -177.068 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.7 m -56.77 -41.92 78.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.159 . . . . 0.0 113.045 -178.664 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 77.5 mt -88.64 -21.14 24.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -174.653 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.498 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 113.016 -167.373 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.498 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 48.6 mt-30 -91.07 -26.97 18.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -172.438 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.516 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 113.027 -170.539 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.516 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.45 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 113.047 -159.548 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.45 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.09 -20.53 16.59 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.442 1.759 . . . . 0.0 110.947 -161.686 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 -70.43 -26.36 63.63 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -74.37 -48.45 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.1 tt -75.17 -31.52 24.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -169.216 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.7 m -69.1 -43.02 75.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 177.664 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.8 mt -88.48 -20.44 25.14 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.498 1.123 . . . . 0.0 109.316 -173.175 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.464 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 113.004 -171.277 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.464 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -85.67 -33.26 21.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.267 -174.819 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.499 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 113.017 -166.894 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.499 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.51 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 112.955 -159.541 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.51 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.52 21.5 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.957 -158.496 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.019 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 -61.11 -41.67 97.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 -75.64 -51.64 12.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt -62.33 -56.01 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 -179.668 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 54.6 m -54.9 -43.69 73.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 112.994 -177.215 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 56.8 mt -89.38 -19.94 24.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.262 -173.812 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' AIB . . . . . 0.484 ' N ' ' CD ' ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 113.033 -169.211 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' HYP . . . . . 0.484 ' CD ' ' N ' ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.8 mt-30 -89.42 -29.17 19.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.302 -173.084 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.385 1.053 . . . . 0.0 112.973 -168.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' HYP . . . . . 0.522 ' CD ' ' N ' ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' AIB . . . . . 0.473 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 112.976 -158.725 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.473 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.98 -10.1 21.1 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.444 1.76 . . . . 0.0 111.039 -166.595 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 10.1 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.924 -1.139 . . . . 0.0 107.924 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.063 -1.088 . . . . 0.0 108.063 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 55.5 m . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 53.5 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.467 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.8 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 24.4 m . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.478 HD13 ' HA ' ' A' ' 2' ' ' ILE . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.2 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.406 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.7 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.1 m . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.5 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.452 HD13 ' HA ' ' A' ' 2' ' ' ILE . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.453 ' HA ' HD13 ' A' ' 2' ' ' ILE . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 97.3 m . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 23.8 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' TRP . . . . . 0.503 ' CZ2' HD12 ' A' ' 5' ' ' ILE . 17.8 t-105 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.452 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.503 HD12 ' CZ2' ' A' ' 1' ' ' TRP . 5.2 tt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.419 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 38.7 m . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 35.1 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 . . . . . 0 N--CA 1.455 -0.214 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 15.2 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.7 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.1 tt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.7 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 54.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 -68.96 -34.88 76.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 108.026 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -77.25 -51.67 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -75.59 -33.8 27.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.147 . . . . 0.0 109.255 -170.257 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.438 ' O ' HB22 ' A' ' 7' ' ' AIB . 10.1 m -68.29 -41.89 80.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.438 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 112.986 177.138 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 61.6 mt -88.23 -19.62 26.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.351 -173.435 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.758 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 112.978 -170.44 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.758 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 43.1 mt-30 -87.98 -32.37 18.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -173.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.673 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 0.0 112.974 -167.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.673 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.741 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 113.074 -158.768 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.741 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.5 Cg_endo -74.97 -13.8 21.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.461 1.769 . . . . 0.0 111.046 -170.127 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 -68.59 -32.75 72.88 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -75.14 -51.31 13.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt -74.31 -33.19 33.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 -170.566 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.456 ' O ' HB22 ' A' ' 7' ' ' AIB . 21.2 m -68.31 -41.71 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.456 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 113.019 177.578 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 51.5 mt -87.28 -22.65 25.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 109.334 -173.719 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.79 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 113.041 -169.716 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.79 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 83.6 mt-30 -86.83 -32.63 20.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.263 -173.827 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.643 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 112.961 -167.786 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.643 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.704 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 113.014 -159.29 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.704 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.93 -13.2 21.63 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -165.211 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 -59.58 -42.56 92.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 107.924 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -72.76 -48.33 39.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp -68.29 -44.55 83.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -177.313 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.431 ' O ' HB22 ' A' ' 7' ' ' AIB . 11.6 m -57.75 -42.44 83.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.431 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.426 1.079 . . . . 0.0 112.98 179.754 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 24.3 mt -86.13 -19.7 29.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 -174.743 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.675 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 113.051 -167.44 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.675 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -87.67 -29.5 21.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.413 1.071 . . . . 0.0 110.273 -174.786 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.611 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 112.996 -167.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.611 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.715 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 112.976 -159.191 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.715 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -11.49 21.47 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.488 1.783 . . . . 0.0 111.004 -165.338 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 -69.42 -38.31 77.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 108.063 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -72.71 -50.76 22.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt -61.36 -57.69 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 178.454 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.402 ' O ' HB22 ' A' ' 7' ' ' AIB . 55.5 m -53.57 -43.25 68.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.402 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 113.011 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 78.4 mt -90.74 -16.25 28.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 -172.745 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.694 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 113.007 -171.064 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.694 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -86.05 -30.52 22.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.318 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.586 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 113.019 -167.425 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.586 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.732 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 113.008 -159.187 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.732 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.96 -11.32 21.54 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.557 1.82 . . . . 0.0 111.007 -165.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 -64.72 -43.11 94.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 107.986 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -71.31 -50.31 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt -61.64 -54.48 34.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.455 1.097 . . . . 0.0 109.284 179.068 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.409 ' O ' HB22 ' A' ' 7' ' ' AIB . 53.5 m -54.64 -41.31 69.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.409 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 113.042 -179.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 23.1 mt -87.11 -21.69 25.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -173.857 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.755 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 113.011 -167.83 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.755 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 65.0 mt-30 -88.12 -30.95 19.45 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 110.287 -173.765 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.738 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 113.087 -169.421 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.738 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 113.005 -159.239 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.02 -12.85 21.48 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.5 1.79 . . . . 0.0 110.943 -165.477 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 -62.43 -43.63 98.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 108.032 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.467 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 -72.6 -53.73 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt -63.96 -55.79 20.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m -54.34 -43.85 71.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 113.127 -177.784 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 65.8 mt -90.11 -17.08 28.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -173.21 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.691 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 113.022 -169.314 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.691 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 39.7 mt-30 -90.64 -28.18 18.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -173.11 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.605 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.595 1.185 . . . . 0.0 112.978 -170.453 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.605 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.713 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 112.968 -159.578 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.713 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.04 -18.05 18.95 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.467 1.772 . . . . 0.0 110.961 -163.192 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 -60.32 -47.86 84.22 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -71.05 -49.57 43.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp -66.31 -48.24 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.028 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.492 ' O ' HB22 ' A' ' 7' ' ' AIB . 12.8 m -58.73 -42.81 89.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.492 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.42 1.075 . . . . 0.0 112.922 -178.738 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 85.5 mt -89.44 -18.49 26.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -174.617 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.704 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 113.013 -169.899 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.704 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.5 mt-30 -91.59 -27.77 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.393 1.058 . . . . 0.0 110.339 -172.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.688 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.415 1.072 . . . . 0.0 112.984 -170.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.688 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.672 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 113.047 -157.726 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.672 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.03 -13.45 21.34 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.482 1.78 . . . . 0.0 110.96 -165.669 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.087 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 -56.99 -48.05 79.36 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -72.09 -51.02 23.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -70.37 -46.98 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 -175.397 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.449 ' O ' HB22 ' A' ' 7' ' ' AIB . 24.4 m -56.42 -40.02 74.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.449 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 113.017 -179.402 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.6 mt -86.61 -23.79 25.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.355 -173.749 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.79 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 112.993 -168.523 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.79 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 90.5 mt-30 -87.49 -30.64 20.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.357 -173.455 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.636 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 113.026 -168.155 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.636 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.697 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.412 1.07 . . . . 0.0 112.955 -159.12 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.697 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -74.93 -14.12 21.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.514 1.797 . . . . 0.0 110.998 -164.537 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.026 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 -63.74 -36.88 85.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.478 HD13 ' HA ' ' A' ' 2' ' ' ILE . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 -78.13 -49.26 14.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt -74.46 -32.71 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.229 -169.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.451 ' O ' HB22 ' A' ' 7' ' ' AIB . 16.2 m -68.94 -41.74 77.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.451 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 113.013 177.395 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.2 mt -88.29 -21.36 24.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 -173.25 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.77 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 113.01 -170.465 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.77 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -85.9 -33.17 21.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.574 1.171 . . . . 0.0 110.291 -174.597 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.709 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 112.998 -167.449 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.709 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.555 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 113.016 -159.141 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.555 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.0 Cg_endo -75.04 -13.76 21.23 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.46 1.768 . . . . 0.0 111.013 -161.852 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 -60.8 -45.65 93.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 108.035 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.406 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 -72.62 -52.7 14.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt -64.33 -52.55 54.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 109.265 -179.308 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.441 ' O ' HB22 ' A' ' 7' ' ' AIB . 16.7 m -59.23 -40.82 87.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.441 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 113.014 -179.423 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.8 mt -88.3 -21.35 24.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.292 -173.496 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.785 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 113.043 -169.412 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.785 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 80.6 mt-30 -88.96 -30.42 18.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.337 -173.308 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.601 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 113.03 -169.486 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.601 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.698 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 112.999 -159.22 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.698 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.97 -11.34 21.52 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.554 1.818 . . . . 0.0 111.04 -164.501 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.029 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 -67.62 -35.1 78.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 1.181 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -72.5 -50.34 26.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt -62.19 -56.72 15.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 178.888 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.422 ' O ' HB22 ' A' ' 7' ' ' AIB . 22.1 m -53.16 -45.43 68.46 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.422 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 113.029 -176.319 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 92.9 mt -90.79 -16.76 27.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -173.774 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 113.002 -169.362 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -87.69 -32.86 18.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.256 -175.912 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.733 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 113.015 -170.246 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.733 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 113.034 -158.495 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -12.63 21.49 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.514 1.797 . . . . 0.0 110.995 -165.604 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.057 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -65.47 -38.16 88.95 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 -72.76 -50.84 21.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt -75.67 -31.62 23.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -169.414 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.44 ' O ' HB22 ' A' ' 7' ' ' AIB . 12.5 m -68.84 -42.71 76.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.44 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 113.059 177.326 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -87.41 -20.6 26.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -172.677 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.741 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 112.958 -170.63 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.741 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 -85.18 -31.64 23.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.254 -179.884 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.603 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 113.041 -164.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.603 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 113.057 -159.611 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.522 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -13.01 21.48 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.59 1.837 . . . . 0.0 110.952 -157.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -67.52 -36.28 80.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.538 1.149 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.452 HD13 ' HA ' ' A' ' 2' ' ' ILE . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 -69.27 -46.57 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt -75.94 -30.88 21.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 -170.276 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.445 ' O ' HB22 ' A' ' 7' ' ' AIB . 18.1 m -68.23 -43.4 78.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.445 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 113.046 177.857 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.8 mt -86.78 -22.64 25.78 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -174.063 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.769 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 112.979 -168.852 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.769 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -86.79 -32.61 20.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -174.539 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.747 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 112.974 -168.451 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.747 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.625 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 113.001 -158.861 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.625 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.0 -16.4 20.21 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.423 1.749 . . . . 0.0 111.019 -165.939 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 -64.86 -38.77 92.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.453 ' HA ' HD13 ' A' ' 2' ' ' ILE . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -75.35 -48.54 22.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt -60.45 -58.86 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 178.093 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.455 ' O ' HB22 ' A' ' 7' ' ' AIB . 97.3 m -54.68 -44.81 73.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.455 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 112.974 -175.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 91.0 mt -91.82 -18.21 24.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 -173.388 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.752 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.428 1.08 . . . . 0.0 112.992 -171.681 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.752 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 87.4 mt-30 -89.56 -30.08 18.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 110.361 -173.334 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.591 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 112.987 -170.044 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.591 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 113.02 -157.312 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.45 21.53 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.526 1.803 . . . . 0.0 110.997 -165.699 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 -67.78 -35.68 79.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 107.968 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 -75.27 -48.41 23.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt -60.14 -58.42 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 177.909 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.443 ' O ' HB22 ' A' ' 7' ' ' AIB . 23.8 m -55.13 -45.0 75.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.443 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 113.0 -176.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.12 -19.26 25.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.308 -174.662 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 -168.098 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -92.54 -26.62 17.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -172.811 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.764 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.413 1.07 . . . . 0.0 113.015 -174.172 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.764 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.704 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 112.971 -159.541 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.704 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -12.29 21.45 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 0.0 110.991 -162.888 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.037 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' TRP . . . . . 0.503 ' CZ2' HD12 ' A' ' 5' ' ' ILE . 17.8 t-105 -69.42 -37.42 77.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 108.027 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.452 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 -75.63 -52.66 10.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.503 HD12 ' CZ2' ' A' ' 1' ' ' TRP . 5.2 tt -73.65 -33.36 38.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -170.325 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.47 ' O ' HB22 ' A' ' 7' ' ' AIB . 11.6 m -69.38 -40.77 77.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.47 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 112.944 176.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -86.26 -23.76 26.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -174.062 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.788 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 113.008 -168.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.788 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 86.7 mt-30 -86.94 -32.91 19.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -173.86 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.638 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.434 1.084 . . . . 0.0 112.981 -167.661 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.638 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.699 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.557 1.161 . . . . 0.0 113.01 -159.267 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.699 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.05 -13.48 21.29 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.448 1.762 . . . . 0.0 110.964 -165.179 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 -61.32 -46.72 89.1 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.419 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 -72.89 -53.4 11.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt -63.56 -60.79 2.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.585 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.408 ' O ' HB22 ' A' ' 7' ' ' AIB . 38.7 m -54.03 -42.21 68.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.408 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.414 1.071 . . . . 0.0 112.939 -177.919 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 69.3 mt -86.84 -21.02 26.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -173.605 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.729 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 113.068 -166.14 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.729 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 58.8 mt-30 -88.37 -30.71 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 -173.169 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.61 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 113.037 -165.456 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.61 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.603 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 112.99 -153.112 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.603 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -17.81 19.22 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.42 1.747 . . . . 0.0 110.919 -166.265 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.056 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 -67.42 -38.57 84.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -75.46 -50.24 16.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt -61.28 -58.19 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 178.338 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.436 ' O ' HB22 ' A' ' 7' ' ' AIB . 35.1 m -52.9 -46.61 68.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.436 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 113.062 -175.722 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.6 -17.85 27.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -174.914 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.629 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 112.956 -168.703 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.629 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 51.7 mm-40 -97.8 -18.2 18.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.616 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.668 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 112.981 -175.864 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.668 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.749 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 112.993 -159.196 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.749 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.08 -9.37 20.63 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 111.012 -167.605 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.068 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 -69.01 -32.26 71.67 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 -74.44 -51.18 15.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -74.08 -32.9 34.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -170.435 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.448 ' O ' HB22 ' A' ' 7' ' ' AIB . 18.1 m -68.17 -42.51 79.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.448 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.142 . . . . 0.0 113.027 177.879 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.5 mt -89.12 -20.07 24.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.353 -173.114 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.783 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.602 1.189 . . . . 0.0 113.008 -171.22 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.783 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -85.11 -35.64 21.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -175.074 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.671 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 112.978 -166.518 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.671 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.534 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 112.979 -159.509 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.05 -13.44 21.3 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.429 1.752 . . . . 0.0 110.963 -159.598 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 -63.43 -42.0 98.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 107.977 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 -70.9 -50.98 29.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt -65.04 -53.54 40.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m -54.08 -43.29 70.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 113.003 -178.372 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 40.9 mt -90.12 -15.21 32.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -173.346 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.632 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 113.003 -169.899 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.632 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 54.6 mt-30 -89.87 -29.79 18.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -173.881 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.597 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.428 1.08 . . . . 0.0 112.924 -168.374 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.597 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.707 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 113.069 -158.735 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.707 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.06 -13.77 21.19 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.47 1.774 . . . . 0.0 111.004 -165.158 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 -62.0 -43.91 97.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.018 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 -71.43 -49.43 41.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -69.29 -45.51 79.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 -176.48 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.462 ' O ' HB22 ' A' ' 7' ' ' AIB . 15.2 m -59.39 -42.34 91.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.462 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 113.02 -179.73 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 82.8 mt -87.86 -19.96 26.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -174.811 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.706 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 112.988 -168.811 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.706 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 23.2 mt-30 -92.62 -25.82 18.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 -172.036 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.632 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 113.018 -171.547 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.632 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.767 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.565 1.165 . . . . 0.0 113.012 -159.224 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.767 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -74.95 -26.93 10.55 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.454 1.765 . . . . 0.0 110.995 -169.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 -61.24 -43.96 98.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 -71.07 -54.59 10.6 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt -64.85 -55.55 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -177.068 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.434 ' O ' HB22 ' A' ' 7' ' ' AIB . 22.7 m -56.77 -41.92 78.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.434 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.159 . . . . 0.0 113.045 -178.664 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 77.5 mt -88.64 -21.14 24.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -174.653 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.731 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 113.016 -167.373 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.731 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 48.6 mt-30 -91.07 -26.97 18.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -172.438 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.643 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 113.027 -170.539 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.643 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.688 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 113.047 -159.548 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.688 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.09 -20.53 16.59 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.442 1.759 . . . . 0.0 110.947 -161.686 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 -70.43 -26.36 63.63 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -74.37 -48.45 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.416 ' O ' HB12 ' A' ' 9' ' ' AIB . 8.1 tt -75.17 -31.52 24.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -169.216 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.449 ' O ' HB22 ' A' ' 7' ' ' AIB . 13.7 m -69.1 -43.02 75.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.449 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 177.664 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.8 mt -88.48 -20.44 25.14 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.498 1.123 . . . . 0.0 109.316 -173.175 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.779 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 113.004 -171.277 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.779 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -85.67 -33.26 21.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.267 -174.819 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 113.017 -166.894 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.51 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 112.955 -159.541 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.51 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.52 21.5 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.957 -158.496 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.019 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 -61.11 -41.67 97.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 -75.64 -51.64 12.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt -62.33 -56.01 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 -179.668 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.427 ' O ' HB22 ' A' ' 7' ' ' AIB . 54.6 m -54.9 -43.69 73.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' AIB . . . . . 0.427 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 112.994 -177.215 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 56.8 mt -89.38 -19.94 24.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.262 -173.812 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' AIB . . . . . 0.74 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 113.033 -169.211 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' HYP . . . . . 0.74 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.8 mt-30 -89.42 -29.17 19.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.302 -173.084 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 12' ' ' AIB . . . . . 0.625 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.385 1.053 . . . . 0.0 112.973 -168.99 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' HYP . . . . . 0.625 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' AIB . . . . . 0.717 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 112.976 -158.725 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.717 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.98 -10.1 21.1 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.444 1.76 . . . . 0.0 111.039 -166.595 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 10.1 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.924 -1.139 . . . . 0.0 107.924 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.063 -1.088 . . . . 0.0 108.063 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 55.5 m . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 53.5 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.467 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.8 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 24.4 m . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.478 HD13 ' HA ' ' A' ' 2' ' ' ILE . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.2 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.406 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 16.7 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.1 m . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 12.5 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.452 HD13 ' HA ' ' A' ' 2' ' ' ILE . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.453 HD13 ' HA ' ' A' ' 2' ' ' ILE . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 97.3 m . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 23.8 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . 0.503 ' CZ2' HD12 ' A' ' 5' ' ' ILE . 17.8 t-105 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.452 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.503 HD12 ' CZ2' ' A' ' 1' ' ' TRP . 5.2 tt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 11.6 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.419 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 38.7 m . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 35.1 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 18.1 m . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 . . . . . 0 N--CA 1.455 -0.214 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 15.2 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 22.7 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.1 tt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.7 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.008 -1.108 . . . . 0.0 108.008 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 54.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 52.9 p-90 -68.96 -34.88 76.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 108.026 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -70.9 -25.17 25.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.371 -177.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -77.25 -51.67 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.074 . . . . 0.0 110.302 173.767 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -75.59 -33.8 27.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.147 . . . . 0.0 109.255 -170.257 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.438 ' O ' HB22 ' A' ' 7' ' ' AIB . 10.1 m -68.29 -41.89 80.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 178.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.438 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 112.986 177.138 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 61.6 mt -88.23 -19.62 26.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.351 -173.435 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.758 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 112.978 -170.44 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.758 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 43.1 mt-30 -87.98 -32.37 18.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -173.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.673 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 0.0 112.974 -167.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.673 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.741 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 113.074 -158.768 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.741 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.5 Cg_endo -74.97 -13.8 21.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.461 1.769 . . . . 0.0 111.046 -170.127 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.1 p-90 -68.59 -32.75 72.88 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -76.78 -24.59 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 -175.424 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -75.14 -51.31 13.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.258 171.473 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.7 tt -74.31 -33.19 33.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 -170.566 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.456 ' O ' HB22 ' A' ' 7' ' ' AIB . 21.2 m -68.31 -41.71 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.418 178.706 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.456 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 113.019 177.578 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 51.5 mt -87.28 -22.65 25.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 109.334 -173.719 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.79 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 113.041 -169.716 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.79 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 83.6 mt-30 -86.83 -32.63 20.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.263 -173.827 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.643 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 112.961 -167.786 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.643 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.704 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 113.014 -159.29 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.704 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.93 -13.2 21.63 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -165.211 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 69.7 t90 -59.58 -42.56 92.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 107.924 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -65.03 -34.01 67.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 -174.851 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -72.76 -48.33 39.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.416 1.073 . . . . 0.0 110.315 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.4 mp -68.29 -44.55 83.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -177.313 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.431 ' O ' HB22 ' A' ' 7' ' ' AIB . 11.6 m -57.75 -42.44 83.98 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 -177.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.431 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.426 1.079 . . . . 0.0 112.98 179.754 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 24.3 mt -86.13 -19.7 29.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 -174.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.675 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 113.051 -167.44 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.675 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -87.67 -29.5 21.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.413 1.071 . . . . 0.0 110.273 -174.786 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.611 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 112.996 -167.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.611 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.715 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 112.976 -159.191 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.715 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -11.49 21.47 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.488 1.783 . . . . 0.0 111.004 -165.338 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 63.3 p-90 -69.42 -38.31 77.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 108.063 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.2 tp -72.24 -28.74 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 -178.909 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -72.71 -50.76 22.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.459 1.099 . . . . 0.0 110.314 178.375 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.5 mt -61.36 -57.69 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 178.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.402 ' O ' HB22 ' A' ' 7' ' ' AIB . 55.5 m -53.57 -43.25 68.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 110.381 -171.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.402 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 113.011 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 78.4 mt -90.74 -16.25 28.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 -172.745 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.694 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 113.007 -171.064 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.694 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -86.05 -30.52 22.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.318 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.586 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 113.019 -167.425 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.586 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.732 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 113.008 -159.187 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.732 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.96 -11.32 21.54 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.557 1.82 . . . . 0.0 111.007 -165.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 47.0 p-90 -64.72 -43.11 94.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 107.986 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -71.7 -29.02 32.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.372 -177.41 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -71.31 -50.31 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 13.1 mt -61.64 -54.48 34.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.455 1.097 . . . . 0.0 109.284 179.068 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.409 ' O ' HB22 ' A' ' 7' ' ' AIB . 53.5 m -54.64 -41.31 69.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 -173.41 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.409 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 113.042 -179.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 23.1 mt -87.11 -21.69 25.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -173.857 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.755 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 113.011 -167.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.755 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 65.0 mt-30 -88.12 -30.95 19.45 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 110.287 -173.765 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.738 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 113.087 -169.421 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.738 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 113.005 -159.239 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.02 -12.85 21.48 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.5 1.79 . . . . 0.0 110.943 -165.477 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.3 m95 -62.43 -43.63 98.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 108.032 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.467 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -67.27 -29.98 47.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 -175.426 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 50.9 mt-30 -72.6 -53.73 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.271 178.476 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.4 mt -63.96 -55.79 20.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 29.3 m -54.34 -43.85 71.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.361 -173.613 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 113.127 -177.784 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 65.8 mt -90.11 -17.08 28.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -173.21 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.691 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 113.022 -169.314 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.691 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 39.7 mt-30 -90.64 -28.18 18.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -173.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.605 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.595 1.185 . . . . 0.0 112.978 -170.453 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.605 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.713 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 112.968 -159.578 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.713 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.04 -18.05 18.95 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.467 1.772 . . . . 0.0 110.961 -163.192 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 55.4 m95 -60.32 -47.86 84.22 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.935 -1.135 . . . . 0.0 107.935 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 tp -61.19 -32.99 54.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -175.731 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -71.05 -49.57 43.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 110.242 179.753 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 mp -66.31 -48.24 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.028 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.492 ' O ' HB22 ' A' ' 7' ' ' AIB . 12.8 m -58.73 -42.81 89.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.1 . . . . 0.0 110.409 -173.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.492 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.42 1.075 . . . . 0.0 112.922 -178.738 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 85.5 mt -89.44 -18.49 26.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -174.617 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.704 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 113.013 -169.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.704 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.5 mt-30 -91.59 -27.77 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.393 1.058 . . . . 0.0 110.339 -172.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.688 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.415 1.072 . . . . 0.0 112.984 -170.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.688 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.672 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 113.047 -157.726 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.672 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -75.03 -13.45 21.34 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.482 1.78 . . . . 0.0 110.96 -165.669 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.087 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 76.9 t90 -56.99 -48.05 79.36 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -60.42 -35.17 61.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 0.0 109.266 -174.546 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -72.09 -51.02 23.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 110.293 -178.342 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -70.37 -46.98 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 -175.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.449 ' O ' HB22 ' A' ' 7' ' ' AIB . 24.4 m -56.42 -40.02 74.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 110.422 -178.788 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.449 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 113.017 -179.402 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.6 mt -86.61 -23.79 25.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.355 -173.749 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.79 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 112.993 -168.523 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.79 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 90.5 mt-30 -87.49 -30.64 20.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.357 -173.455 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.636 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 113.026 -168.155 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.636 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.697 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.412 1.07 . . . . 0.0 112.955 -159.12 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.697 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.1 Cg_endo -74.93 -14.12 21.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.514 1.797 . . . . 0.0 110.998 -164.537 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.026 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 20.7 t90 -63.74 -36.88 85.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.478 HD13 ' HA ' ' A' ' 2' ' ' ILE . 4.4 mm -73.06 -25.48 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -174.149 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 21.9 mt-30 -78.13 -49.26 14.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 175.277 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.2 tt -74.46 -32.71 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.229 -169.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.451 ' O ' HB22 ' A' ' 7' ' ' AIB . 16.2 m -68.94 -41.74 77.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 178.584 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.451 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 113.013 177.395 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.2 mt -88.29 -21.36 24.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 -173.25 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.77 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 113.01 -170.465 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.77 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -85.9 -33.17 21.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.574 1.171 . . . . 0.0 110.291 -174.597 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.709 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 112.998 -167.449 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.709 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.555 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 113.016 -159.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.555 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.0 Cg_endo -75.04 -13.76 21.23 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.46 1.768 . . . . 0.0 111.013 -161.852 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.6 m95 -60.8 -45.65 93.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 108.035 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.406 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -64.28 -31.3 52.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -175.566 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 59.6 mt-30 -72.62 -52.7 14.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.162 . . . . 0.0 110.307 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 31.1 mt -64.33 -52.55 54.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 109.265 -179.308 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.441 ' O ' HB22 ' A' ' 7' ' ' AIB . 16.7 m -59.23 -40.82 87.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 -172.116 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.441 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 113.014 -179.423 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.8 mt -88.3 -21.35 24.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.292 -173.496 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.785 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 113.043 -169.412 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.785 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 80.6 mt-30 -88.96 -30.42 18.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.337 -173.308 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.601 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 113.03 -169.486 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.601 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.698 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 112.999 -159.22 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.698 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -74.97 -11.34 21.52 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.554 1.818 . . . . 0.0 111.04 -164.501 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.029 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.6 t90 -67.62 -35.1 78.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 1.181 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -30.5 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -178.157 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -72.5 -50.34 26.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 177.377 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 44.7 mt -62.19 -56.72 15.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 178.888 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.422 ' O ' HB22 ' A' ' 7' ' ' AIB . 22.1 m -53.16 -45.43 68.46 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -172.827 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.422 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 113.029 -176.319 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 92.9 mt -90.79 -16.76 27.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -173.774 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 113.002 -169.362 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -87.69 -32.86 18.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.256 -175.912 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.733 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 113.015 -170.246 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.733 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 113.034 -158.495 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -12.63 21.49 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.514 1.797 . . . . 0.0 110.995 -165.604 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.057 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -65.47 -38.16 88.95 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 mm -72.28 -28.35 28.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -175.07 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 53.0 mt-30 -72.76 -50.84 21.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.356 174.6 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 7.1 tt -75.67 -31.62 23.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -169.414 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.44 ' O ' HB22 ' A' ' 7' ' ' AIB . 12.5 m -68.84 -42.71 76.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.588 1.18 . . . . 0.0 110.455 177.521 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.44 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 113.059 177.326 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -87.41 -20.6 26.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -172.677 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.741 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 112.958 -170.63 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.741 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 -85.18 -31.64 23.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.254 -179.884 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.603 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 113.041 -164.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.603 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.522 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 113.057 -159.611 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.522 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -13.01 21.48 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.59 1.837 . . . . 0.0 110.952 -157.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -67.52 -36.28 80.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.538 1.149 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.452 HD13 ' HA ' ' A' ' 2' ' ' ILE . 5.5 mm -70.44 -34.2 56.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.261 -178.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 34.1 mt-30 -69.27 -46.57 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.11 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.3 tt -75.94 -30.88 21.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 -170.276 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.445 ' O ' HB22 ' A' ' 7' ' ' AIB . 18.1 m -68.23 -43.4 78.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.375 177.314 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.445 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 113.046 177.857 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 50.8 mt -86.78 -22.64 25.78 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -174.063 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.769 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 112.979 -168.852 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.769 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -86.79 -32.61 20.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -174.539 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.747 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 112.974 -168.451 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.747 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.625 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 113.001 -158.861 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.625 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.0 -16.4 20.21 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.423 1.749 . . . . 0.0 111.019 -165.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 19.1 t90 -64.86 -38.77 92.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 108.007 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.453 HD13 ' HA ' ' A' ' 2' ' ' ILE . 8.4 mm -63.83 -34.43 68.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -179.022 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -75.35 -48.54 22.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 -177.025 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 23.4 mt -60.45 -58.86 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 178.093 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.455 ' O ' HB22 ' A' ' 7' ' ' AIB . 97.3 m -54.68 -44.81 73.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.421 -170.435 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.455 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 112.974 -175.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 91.0 mt -91.82 -18.21 24.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 -173.388 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.752 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.428 1.08 . . . . 0.0 112.992 -171.681 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.752 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 87.4 mt-30 -89.56 -30.08 18.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 110.361 -173.334 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.591 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 112.987 -170.044 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.591 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.709 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 113.02 -157.312 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.709 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.45 21.53 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.526 1.803 . . . . 0.0 110.997 -165.699 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.6 t90 -67.78 -35.68 79.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 107.968 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.8 mm -64.71 -34.54 70.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 43.3 mt-30 -75.27 -48.41 23.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -177.539 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 32.5 mt -60.14 -58.42 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 177.909 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.443 ' O ' HB22 ' A' ' 7' ' ' AIB . 23.8 m -55.13 -45.0 75.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 -169.707 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.443 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 113.0 -176.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.12 -19.26 25.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.308 -174.662 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 -168.098 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -92.54 -26.62 17.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -172.811 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.764 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.413 1.07 . . . . 0.0 113.015 -174.172 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.764 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.704 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 112.971 -159.541 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.704 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.03 -12.29 21.45 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 0.0 110.991 -162.888 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.037 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . 0.503 ' CZ2' HD12 ' A' ' 5' ' ' ILE . 17.8 t-105 -69.42 -37.42 77.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 108.027 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.452 HD12 ' HA ' ' A' ' 2' ' ' ILE . 11.2 tp -71.95 -25.1 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.258 -177.061 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 42.3 mt-30 -75.63 -52.66 10.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.329 173.73 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.503 HD12 ' CZ2' ' A' ' 1' ' ' TRP . 5.2 tt -73.65 -33.36 38.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -170.325 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.47 ' O ' HB22 ' A' ' 7' ' ' AIB . 11.6 m -69.38 -40.77 77.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.322 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.47 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 112.944 176.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 45.7 mt -86.26 -23.76 26.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -174.062 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.788 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 113.008 -168.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.788 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 86.7 mt-30 -86.94 -32.91 19.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -173.86 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.638 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.434 1.084 . . . . 0.0 112.981 -167.661 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.638 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.699 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.557 1.161 . . . . 0.0 113.01 -159.267 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.699 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.05 -13.48 21.29 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.448 1.762 . . . . 0.0 110.964 -165.179 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 54.7 m95 -61.32 -46.72 89.1 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.419 ' HA ' HD12 ' A' ' 2' ' ' ILE . 11.2 tp -63.71 -30.21 49.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -175.689 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 74.8 mt-30 -72.89 -53.4 11.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.27 179.377 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 25.3 mt -63.56 -60.79 2.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.585 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.408 ' O ' HB22 ' A' ' 7' ' ' AIB . 38.7 m -54.03 -42.21 68.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.428 -170.653 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.408 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.414 1.071 . . . . 0.0 112.939 -177.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 69.3 mt -86.84 -21.02 26.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -173.605 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.729 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 113.068 -166.14 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.729 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 58.8 mt-30 -88.37 -30.71 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 -173.169 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.61 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 113.037 -165.456 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.61 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.603 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 112.99 -153.112 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.603 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.01 -17.81 19.22 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.42 1.747 . . . . 0.0 110.919 -166.265 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.056 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 15.5 t90 -67.42 -38.57 84.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -70.14 -26.6 29.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -177.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -75.46 -50.24 16.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.284 177.152 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 30.2 mt -61.28 -58.19 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 178.338 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.436 ' O ' HB22 ' A' ' 7' ' ' AIB . 35.1 m -52.9 -46.61 68.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.39 -171.44 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.436 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 113.062 -175.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 86.9 mt -89.6 -17.85 27.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -174.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.629 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 112.956 -168.703 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.629 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 51.7 mm-40 -97.8 -18.2 18.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.616 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.668 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 112.981 -175.864 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.668 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.749 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 112.993 -159.196 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.749 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.08 -9.37 20.63 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 111.012 -167.605 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.068 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 48.9 p-90 -69.01 -32.26 71.67 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -24.8 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -175.565 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 -74.44 -51.18 15.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 171.222 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 9.4 tt -74.08 -32.9 34.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -170.435 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.448 ' O ' HB22 ' A' ' 7' ' ' AIB . 18.1 m -68.17 -42.51 79.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.523 1.139 . . . . 0.0 110.436 178.408 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.448 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.142 . . . . 0.0 113.027 177.879 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.5 mt -89.12 -20.07 24.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.353 -173.114 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.783 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.602 1.189 . . . . 0.0 113.008 -171.22 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.783 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -85.11 -35.64 21.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -175.074 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.671 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 112.978 -166.518 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.671 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.534 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 112.979 -159.509 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -75.05 -13.44 21.3 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.429 1.752 . . . . 0.0 110.963 -159.598 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 66.0 p-90 -63.43 -42.0 98.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 107.977 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 tp -75.89 -28.16 18.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -175.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 49.6 mt-30 -70.9 -50.98 29.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 179.588 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 11.9 mt -65.04 -53.54 40.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 40.8 m -54.08 -43.29 70.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.36 -175.479 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 113.003 -178.372 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 40.9 mt -90.12 -15.21 32.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -173.346 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.632 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 113.003 -169.899 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.632 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 54.6 mt-30 -89.87 -29.79 18.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -173.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.597 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.428 1.08 . . . . 0.0 112.924 -168.374 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.597 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.707 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 113.069 -158.735 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.707 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -75.06 -13.77 21.19 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.47 1.774 . . . . 0.0 111.004 -165.158 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.5 t90 -62.0 -43.91 97.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.018 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.3 tp -61.57 -34.8 63.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -177.439 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 68.5 mt-30 -71.43 -49.43 41.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 -178.942 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 1.5 mp -69.29 -45.51 79.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 -176.48 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.462 ' O ' HB22 ' A' ' 7' ' ' AIB . 15.2 m -59.39 -42.34 91.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -176.266 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.462 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 113.02 -179.73 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 82.8 mt -87.86 -19.96 26.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -174.811 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.706 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 112.988 -168.811 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.706 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 23.2 mt-30 -92.62 -25.82 18.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 -172.036 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.632 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 113.018 -171.547 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.632 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.767 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.565 1.165 . . . . 0.0 113.012 -159.224 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.767 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.2 Cg_endo -74.95 -26.93 10.55 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.454 1.765 . . . . 0.0 110.995 -169.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 65.9 p-90 -61.24 -43.96 98.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.25 -32.82 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -175.749 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 72.7 mt-30 -71.07 -54.59 10.6 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.557 1.161 . . . . 0.0 110.308 -179.796 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.7 mt -64.85 -55.55 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -177.068 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.434 ' O ' HB22 ' A' ' 7' ' ' AIB . 22.7 m -56.77 -41.92 78.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.381 -172.585 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.434 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.159 . . . . 0.0 113.045 -178.664 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 77.5 mt -88.64 -21.14 24.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -174.653 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.731 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 113.016 -167.373 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.731 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 48.6 mt-30 -91.07 -26.97 18.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -172.438 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.643 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 113.027 -170.539 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.643 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.688 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 113.047 -159.548 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.688 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.3 Cg_endo -75.09 -20.53 16.59 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.442 1.759 . . . . 0.0 110.947 -161.686 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 58.8 p-90 -70.43 -26.36 63.63 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 mm -72.68 -29.79 31.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.376 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -74.37 -48.45 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.264 174.879 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.416 ' O ' HB12 ' A' ' 9' ' ' AIB . 8.1 tt -75.17 -31.52 24.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -169.216 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.449 ' O ' HB22 ' A' ' 7' ' ' AIB . 13.7 m -69.1 -43.02 75.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 0.0 110.432 177.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.449 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 113.028 177.664 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 52.8 mt -88.48 -20.44 25.14 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.498 1.123 . . . . 0.0 109.316 -173.175 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.779 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 113.004 -171.277 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.779 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -85.67 -33.26 21.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.267 -174.819 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.681 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 113.017 -166.894 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.681 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.51 ' N ' ' CD ' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 112.955 -159.541 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.51 ' CD ' ' N ' ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.95 -13.52 21.5 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.957 -158.496 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.019 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' TRP . . . . . . . . . . . . . 50.3 m95 -61.11 -41.67 97.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.008 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mm -66.15 -33.51 64.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -175.656 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 65.9 mt-30 -75.64 -51.64 12.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -177.823 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' DIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 41.3 mt -62.33 -56.01 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 -179.668 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.427 ' O ' HB22 ' A' ' 7' ' ' AIB . 54.6 m -54.9 -43.69 73.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.387 -172.286 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' AIB . . . . . 0.427 HB22 ' O ' ' A' ' 6' ' ' THR . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 112.994 -177.215 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 56.8 mt -89.38 -19.94 24.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.262 -173.812 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' AIB . . . . . 0.74 HB13 HD23 ' A' ' 10' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 113.033 -169.211 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' HYP . . . . . 0.74 HD23 HB13 ' A' ' 9' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 64.8 mt-30 -89.42 -29.17 19.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.302 -173.084 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' AIB . . . . . 0.625 HB13 HD23 ' A' ' 13' ' ' HYP . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.385 1.053 . . . . 0.0 112.973 -168.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' HYP . . . . . 0.625 HD23 HB13 ' A' ' 12' ' ' AIB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' AIB . . . . . 0.717 HB13 ' HD3' ' A' ' 15' ' ' PRO . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 112.976 -158.725 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.717 ' HD3' HB13 ' A' ' 14' ' ' AIB . 18.4 Cg_endo -74.98 -10.1 21.1 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.444 1.76 . . . . 0.0 111.039 -166.595 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' PHL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_