data_1t5n_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 1t5n _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 ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.558 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.512 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.483 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.49 1.533 0 N-CA-C 109.696 -0.483 . . . . 0.0 109.696 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.489 1.496 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.492 1.633 0 CA-C-O 118.94 -0.553 . . . . 0.0 109.677 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.489 1.476 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 CA--C 1.576 1.979 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 118.781 -0.628 . . . . 0.0 109.504 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.551 0 CA-C-O 118.99 -0.529 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.484 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.615 0 CA-C-O 118.897 -0.573 . . . . 0.0 109.68 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.467 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.585 0 CA-C-O 118.821 -0.609 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.41 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.472 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.577 0 CA-C-O 118.961 -0.542 . . . . 0.0 109.667 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.456 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.603 0 CA-C-O 118.999 -0.524 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.488 1.459 0 CA-C-O 118.402 -0.809 . . . . 0.0 109.475 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 . . . . . 0 CA--C 1.569 1.706 0 CA-C-O 119.15 -0.452 . . . . 0.0 110.853 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 CA-C-O 118.608 -0.71 . . . . 0.0 109.421 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.665 0 CA-C-O 118.83 -0.605 . . . . 0.0 109.514 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.487 1.392 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.618 0 CA-C-O 119.021 -0.514 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.602 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 CA-C-O 118.722 -0.656 . . . . 0.0 109.395 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.576 0 CA-C-O 119.018 -0.515 . . . . 0.0 109.709 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER . . . . . 0 CA--C 1.557 1.225 0 CA-C-O 118.664 -0.684 . . . . 0.0 112.714 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.635 0 N-CA-C 109.679 -0.489 . . . . 0.0 109.679 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.487 1.397 0 N-CA-C 109.404 -0.591 . . . . 0.0 109.404 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.49 1.535 0 CA-C-O 118.913 -0.565 . . . . 0.0 109.598 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.462 0 CA-C-O 118.469 -0.776 . . . . 0.0 109.736 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 CA-C-O 118.968 -0.539 . . . . 0.0 109.732 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.273 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.463 0 N-CA-C 109.067 -0.716 . . . . 0.0 109.067 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.94 -112.55 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.448 0 CA-C-N 122.901 2.592 . . . . 0.0 109.524 -151.52 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.535 HG23 ' O ' ' A' ' 14' ' ' KYN 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.49 179.29 27.02 Favored Glycine 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.551 ' O ' ' HG3' ' A' ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.415 ' HA ' ' HA ' ' A' ' 7' ' ' ORN . 8.1 t70 -132.77 -159.43 0.97 Allowed 'General case' 0 N--CA 1.487 1.411 0 O-C-N 118.481 -2.637 . . . . 0.0 108.604 21.714 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.57 -3.88 15.73 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 119.094 -2.254 . . . . 0.0 109.512 177.475 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -146.72 -52.37 0.02 OUTLIER Glycine 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.652 ' HG ' ' HA ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.652 ' HA ' ' HG ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.535 ' O ' HG23 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.285 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -44.98 26.89 Favored 'General case' 0 N--CA 1.489 1.483 0 CA-C-N 123.897 3.044 . . . . 0.0 109.194 -153.778 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.527 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 85.92 -152.2 25.71 Favored Glycine 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.597 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.597 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.7 OUTLIER 93.5 166.03 0.03 OUTLIER 'General case' 0 N--CA 1.488 1.436 0 O-C-N 118.982 -2.324 . . . . 0.0 108.795 152.198 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -116.0 -2.13 12.35 Favored 'General case' 0 N--CA 1.49 1.533 0 O-C-N 119.487 -2.008 . . . . 0.0 109.696 151.746 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -98.67 -89.5 1.96 Allowed Glycine 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.472 ' C ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.472 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.527 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.275 0.0 OUTLIER . . . . . 0 CA--C 1.562 1.408 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.79 -43.17 69.24 Favored 'General case' 0 N--CA 1.489 1.496 0 O-C-N 118.615 -2.553 . . . . 0.0 109.237 -155.2 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.552 HG22 ' O ' ' A' ' 14' ' ' KYN 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 49.76 -161.46 0.91 Allowed Glycine 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.65 158.13 28.14 Favored 'General case' 0 N--CA 1.488 1.456 0 O-C-N 118.888 -2.382 . . . . 0.0 108.722 -163.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -117.49 -13.17 10.32 Favored 'General case' 0 N--CA 1.492 1.633 0 O-C-N 118.925 -2.359 . . . . 0.0 109.677 156.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.644 ' HA2' ' C ' ' A' ' 12' ' ' DSN . . . 99.19 107.42 2.77 Favored Glycine 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.696 ' HB3' ' C ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.696 ' C ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.552 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.355 0.1 OUTLIER . . . . . 0 N--CA 1.496 1.872 0 CA-C-O 116.748 -1.596 . . . . 0.0 106.92 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.683 ' CG ' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -60.9 -46.51 90.35 Favored 'General case' 0 N--CA 1.489 1.476 0 O-C-N 118.735 -2.478 . . . . 0.0 109.407 -156.594 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.718 ' CA ' ' H13' ' A' ' 13' ' ' LME . . . 50.47 -156.69 2.36 Favored Glycine 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.36 164.65 2.41 Favored 'General case' 0 N--CA 1.489 1.523 0 O-C-N 118.938 -2.351 . . . . 0.0 108.657 -154.366 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . 0.683 ' HB2' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -56.79 -71.38 0.1 Allowed 'General case' 0 CA--C 1.576 1.979 0 O-C-N 119.285 -2.134 . . . . 0.0 108.846 152.33 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -94.07 -66.17 1.03 Allowed Glycine 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.718 ' H13' ' CA ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.81 ' C ' ' H22' ' A' ' 1' ' ' DKA . 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.558 0 CA-C-O 119.048 -0.501 . . . . 0.0 112.082 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.16 -67.01 0.82 Allowed 'General case' 0 N--CA 1.487 1.407 0 O-C-N 118.937 -2.352 . . . . 0.0 109.504 -151.558 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.514 HG23 ' O ' ' A' ' 14' ' ' KYN 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.537 ' O ' ' H13' ' A' ' 13' ' ' LME . . . 99.55 -156.79 19.85 Favored Glycine 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.561 ' HG3' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.561 ' HB2' ' HG3' ' A' ' 7' ' ' ORN . 3.7 t70 92.89 -163.14 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 CA-C-N 121.963 2.165 . . . . 0.0 108.745 157.555 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.55 -5.2 13.44 Favored 'General case' 0 N--CA 1.49 1.551 0 O-C-N 118.897 -2.377 . . . . 0.0 109.648 159.442 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -174.67 28.31 0.08 OUTLIER Glycine 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.537 ' H13' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.514 ' O ' HG23 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . 0.81 ' H22' ' C ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.271 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.351 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.7 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.2 OUTLIER -74.32 -44.26 53.22 Favored 'General case' 0 N--CA 1.489 1.484 0 CA-C-N 122.39 2.359 . . . . 0.0 109.253 -152.024 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.538 HG22 ' O ' ' A' ' 14' ' ' KYN 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.63 -166.6 51.32 Favored Glycine 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -171.07 161.47 6.81 Favored 'General case' 0 N--CA 1.489 1.515 0 CA-C-N 122.246 2.294 . . . . 0.0 108.704 162.884 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . 0.7 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.33 -8.19 14.74 Favored 'General case' 0 N--CA 1.491 1.615 0 O-C-N 119.106 -2.246 . . . . 0.0 109.68 162.107 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 155.61 105.23 0.23 Allowed Glycine 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.861 ' HB2' ' HB ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.861 ' HB ' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.538 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . 0.436 ' H22' ' H51' ' A' ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.444 ' HA ' ' H22' ' A' ' 1' ' ' DKA 0.281 0.0 OUTLIER . . . . . 0 CA--C 1.563 1.466 0 CA-C-O 118.384 -0.817 . . . . 0.0 108.934 . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.539 ' CG ' ' HB3' ' A' ' 9' ' ' DAL . 0.5 OUTLIER -83.03 -52.77 6.36 Favored 'General case' 0 N--CA 1.488 1.467 0 CA-C-N 125.683 3.856 . . . . 0.0 109.244 -29.173 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 78.34 -156.98 43.93 Favored Glycine 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.605 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.605 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 2.1 t70 95.85 167.4 0.02 OUTLIER 'General case' 0 N--CA 1.488 1.47 0 O-C-N 119.149 -2.22 . . . . 0.0 108.665 152.234 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . 0.539 ' HB3' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.92 -7.42 17.06 Favored 'General case' 0 N--CA 1.491 1.585 0 O-C-N 118.933 -2.354 . . . . 0.0 109.632 162.787 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -119.63 -104.58 2.08 Favored Glycine 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.776 ' HG ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.776 ' HG2' ' HG ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . 0.444 ' H22' ' HA ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 N-CA-C 109.21 -0.663 . . . . 0.0 109.21 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.3 -60.37 1.97 Allowed 'General case' 0 N--CA 1.487 1.41 0 CA-C-N 123.558 2.89 . . . . 0.0 109.472 -21.347 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.52 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.83 -156.63 51.95 Favored Glycine 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.661 ' HG3' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.661 ' HB2' ' HG3' ' A' ' 7' ' ' ORN . 6.3 t70 100.66 124.58 0.01 OUTLIER 'General case' 0 N--CA 1.492 1.627 0 C-N-CA 127.365 2.266 . . . . 0.0 108.29 153.461 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -124.24 -10.37 7.54 Favored 'General case' 0 N--CA 1.491 1.577 0 O-C-N 119.015 -2.303 . . . . 0.0 109.667 176.323 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -139.21 -56.28 0.05 OUTLIER Glycine 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.507 ' HB3' ' H13' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.507 ' H13' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.52 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.265 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.406 0 N-CA-C 109.131 -0.692 . . . . 0.0 109.131 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -61.05 -43.26 99.16 Favored 'General case' 0 N--CA 1.488 1.456 0 CA-C-N 123.857 3.026 . . . . 0.0 109.238 -150.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.541 HG22 ' O ' ' A' ' 14' ' ' KYN 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.494 ' O ' ' H13' ' A' ' 13' ' ' LME . . . 130.63 -166.53 22.43 Favored Glycine 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -66.31 168.11 9.3 Favored 'General case' 0 N--CA 1.49 1.541 0 O-C-N 118.992 -2.317 . . . . 0.0 108.725 -152.529 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -108.42 -3.93 17.79 Favored 'General case' 0 N--CA 1.491 1.603 0 O-C-N 118.956 -2.34 . . . . 0.0 109.622 164.295 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -150.32 -49.78 0.02 OUTLIER Glycine 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.515 ' C ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.515 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.541 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.276 0.1 OUTLIER . . . . . 0 CA--C 1.566 1.567 0 CA-C-O 118.1 -0.952 . . . . 0.0 109.139 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.54 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -68.75 -52.92 25.38 Favored 'General case' 0 N--CA 1.488 1.459 0 CA-C-N 122.299 2.318 . . . . 0.0 109.475 -152.129 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.525 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 57.51 -149.29 32.75 Favored Glycine 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -77.35 159.81 29.25 Favored 'General case' 0 N--CA 1.489 1.505 0 O-C-N 119.014 -2.304 . . . . 0.0 108.691 -154.775 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . 0.54 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -173.56 -21.98 0.01 OUTLIER 'General case' 0 CA--C 1.569 1.706 0 O-C-N 119.467 -2.021 . . . . 0.0 110.853 -154.327 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -122.75 -105.35 1.8 Allowed Glycine 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.525 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.565 1.532 0 CA-C-O 119.478 -0.296 . . . . 0.0 110.792 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.38 -45.33 60.25 Favored 'General case' 0 N--CA 1.488 1.471 0 O-C-N 118.805 -2.435 . . . . 0.0 109.421 -151.361 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.522 HG22 ' O ' ' A' ' 14' ' ' KYN 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 104.37 -148.63 16.82 Favored Glycine 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -163.13 1.01 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.865 -2.397 . . . . 0.0 108.85 -151.622 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.8 -5.5 14.93 Favored 'General case' 0 N--CA 1.492 1.665 0 O-C-N 118.912 -2.367 . . . . 0.0 109.514 164.768 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 179.67 41.23 0.07 OUTLIER Glycine 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.522 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.416 0 N-CA-C 109.199 -0.667 . . . . 0.0 109.199 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.34 -178.22 3.89 Favored 'General case' 0 N--CA 1.487 1.392 0 O-C-N 118.965 -2.335 . . . . 0.0 109.396 170.522 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.473 HG23 ' O ' ' A' ' 14' ' ' KYN 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.821 ' CA ' ' H13' ' A' ' 13' ' ' LME . . . 38.89 -161.07 0.01 OUTLIER Glycine 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.931 ' HG3' ' HA ' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.931 ' HA ' ' HG3' ' A' ' 7' ' ' ORN . 0.9 OUTLIER -93.31 -158.2 0.59 Allowed 'General case' 0 N--CA 1.488 1.468 0 O-C-N 118.824 -2.423 . . . . 0.0 108.653 25.017 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.79 -11.43 15.39 Favored 'General case' 0 N--CA 1.491 1.618 0 O-C-N 119.117 -2.239 . . . . 0.0 109.65 161.592 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -130.14 -69.37 0.11 Allowed Glycine 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.821 ' H13' ' CA ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.473 ' O ' HG23 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.274 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.565 0 CA-C-O 118.075 -0.964 . . . . 0.0 108.911 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -66.13 0.59 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.799 -2.438 . . . . 0.0 109.348 -153.759 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.497 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.22 165.36 7.89 Favored Glycine 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.589 ' O ' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.589 ' HB2' ' O ' ' A' ' 7' ' ' ORN . 22.7 t70 173.18 158.27 0.12 Allowed 'General case' 0 N--CA 1.488 1.465 0 O-C-N 119.093 -2.254 . . . . 0.0 108.734 168.209 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.52 -2.01 16.68 Favored 'General case' 0 N--CA 1.491 1.602 0 O-C-N 118.85 -2.406 . . . . 0.0 109.65 159.906 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -138.67 -120.79 1.86 Allowed Glycine 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.736 ' HG ' ' HA ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.736 ' HA ' ' HG ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.497 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.1 OUTLIER . . . . . 0 N--CA 1.486 1.357 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -89.45 -66.08 0.96 Allowed 'General case' 0 N--CA 1.488 1.451 0 O-C-N 118.915 -2.365 . . . . 0.0 109.395 157.386 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.513 HG22 ' O ' ' A' ' 14' ' ' KYN 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 102.67 -142.7 15.63 Favored Glycine 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -132.5 -172.13 2.83 Favored 'General case' 0 N--CA 1.489 1.497 0 O-C-N 118.451 -2.655 . . . . 0.0 108.832 -152.453 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.76 -1.38 22.66 Favored 'General case' 0 N--CA 1.491 1.576 0 O-C-N 118.918 -2.363 . . . . 0.0 109.709 161.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -132.33 -115.12 1.63 Allowed Glycine 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.502 ' H12' ' H ' ' A' ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.513 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER 8.74 -166.49 0.0 OUTLIER 'General case' 0 CA--C 1.557 1.225 1 C-N-CA 135.21 5.404 . . . . 0.0 112.714 -152.258 . . . . . . . . 4 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.548 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.443 ' O ' ' H13' ' A' ' 13' ' ' LME . . . 113.29 -158.1 14.51 Favored Glycine 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.654 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.654 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.0 OUTLIER 136.36 157.58 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.429 0 C-N-CA 128.18 2.592 . . . . 0.0 108.438 -150.552 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -118.84 -12.78 9.57 Favored 'General case' 0 N--CA 1.492 1.635 0 O-C-N 119.056 -2.277 . . . . 0.0 109.679 167.075 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -140.0 -28.53 0.21 Allowed Glycine 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.443 ' H13' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.548 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.1 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.15 -94.49 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.397 0 O-C-N 119.047 -2.283 . . . . 0.0 109.404 -156.557 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.494 ' O ' ' H13' ' A' ' 13' ' ' LME . . . 87.48 -147.92 20.94 Favored Glycine 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -99.39 -174.81 2.83 Favored 'General case' 0 N--CA 1.489 1.498 0 O-C-N 118.793 -2.442 . . . . 0.0 108.827 -152.298 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.06 -9.61 15.59 Favored 'General case' 0 N--CA 1.49 1.535 0 O-C-N 118.991 -2.318 . . . . 0.0 109.598 177.718 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.926 ' CA ' ' HB3' ' A' ' 12' ' ' DSN . . . 125.51 70.53 0.19 Allowed Glycine 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.926 ' HB3' ' CA ' ' A' ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.67 ' HG3' ' HG ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.3 OUTLIER . . . . . 0 CA--C 1.563 1.463 0 N-CA-C 109.134 -0.691 . . . . 0.0 109.134 . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.597 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.4 OUTLIER -66.78 -47.36 72.39 Favored 'General case' 0 N--CA 1.488 1.462 0 CA-C-N 124.047 3.112 . . . . 0.0 109.736 -150.187 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.543 HG22 ' O ' ' A' ' 14' ' ' KYN 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 116.05 -151.36 18.38 Favored Glycine 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ORN . . . . . 0.402 ' O ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.49 160.3 16.69 Favored 'General case' 0 N--CA 1.491 1.606 0 O-C-N 118.941 -2.35 . . . . 0.0 108.723 -155.408 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' DAL . . . . . 0.597 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.58 -10.86 14.5 Favored 'General case' 0 N--CA 1.491 1.582 0 O-C-N 119.0 -2.312 . . . . 0.0 109.732 169.779 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -123.63 -55.3 0.19 Allowed Glycine 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' DSN . . . . . 0.508 ' HG ' ' HA ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LME . . . . . 0.508 ' HA ' ' HG ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' KYN . . . . . 0.543 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.558 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.512 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.483 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.49 1.533 0 N-CA-C 109.696 -0.483 . . . . 0.0 109.696 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.489 1.496 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.492 1.633 0 CA-C-O 118.94 -0.553 . . . . 0.0 109.677 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.489 1.476 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 CA--C 1.576 1.979 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 118.781 -0.628 . . . . 0.0 109.504 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.551 0 CA-C-O 118.99 -0.529 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.484 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.615 0 CA-C-O 118.897 -0.573 . . . . 0.0 109.68 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.467 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.585 0 CA-C-O 118.821 -0.609 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.41 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.472 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.577 0 CA-C-O 118.961 -0.542 . . . . 0.0 109.667 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.456 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.603 0 CA-C-O 118.999 -0.524 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.488 1.459 0 CA-C-O 118.402 -0.809 . . . . 0.0 109.475 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 . . . . . 0 CA--C 1.569 1.706 0 CA-C-O 119.15 -0.452 . . . . 0.0 110.853 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 CA-C-O 118.608 -0.71 . . . . 0.0 109.421 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.665 0 CA-C-O 118.83 -0.605 . . . . 0.0 109.514 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.487 1.392 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.618 0 CA-C-O 119.021 -0.514 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.602 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 CA-C-O 118.722 -0.656 . . . . 0.0 109.395 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.576 0 CA-C-O 119.018 -0.515 . . . . 0.0 109.709 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER . . . . . 0 CA--C 1.557 1.225 0 CA-C-O 118.664 -0.684 . . . . 0.0 112.714 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.635 0 N-CA-C 109.679 -0.489 . . . . 0.0 109.679 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.487 1.397 0 N-CA-C 109.404 -0.591 . . . . 0.0 109.404 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.49 1.535 0 CA-C-O 118.913 -0.565 . . . . 0.0 109.598 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.462 0 CA-C-O 118.469 -0.776 . . . . 0.0 109.736 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 CA-C-O 118.968 -0.539 . . . . 0.0 109.732 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.273 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.463 0 N-CA-C 109.067 -0.716 . . . . 0.0 109.067 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.94 -112.55 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.448 0 CA-C-N 122.901 2.592 . . . . 0.0 109.524 -151.52 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.522 HG21 ' O ' ' A' ' 14' ' ' KYN 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.49 179.29 27.02 Favored Glycine 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.53 ' O ' ' HG2' ' A' ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -132.77 -159.43 0.97 Allowed 'General case' 0 N--CA 1.487 1.411 0 O-C-N 118.481 -2.637 . . . . 0.0 108.604 21.714 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.57 -3.88 15.73 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 119.094 -2.254 . . . . 0.0 109.512 177.475 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -146.72 -52.37 0.02 OUTLIER Glycine 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.46 ' N ' ' CD ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.522 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.285 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -44.98 26.89 Favored 'General case' 0 N--CA 1.489 1.483 0 CA-C-N 123.897 3.044 . . . . 0.0 109.194 -153.778 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.581 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 85.92 -152.2 25.71 Favored Glycine 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.605 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.605 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.7 OUTLIER 93.5 166.03 0.03 OUTLIER 'General case' 0 N--CA 1.488 1.436 0 O-C-N 118.982 -2.324 . . . . 0.0 108.795 152.198 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -116.0 -2.13 12.35 Favored 'General case' 0 N--CA 1.49 1.533 0 O-C-N 119.487 -2.008 . . . . 0.0 109.696 151.746 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -98.67 -89.5 1.96 Allowed Glycine 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.429 ' C ' ' CG ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.429 ' CG ' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.581 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.275 0.0 OUTLIER . . . . . 0 CA--C 1.562 1.408 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.79 -43.17 69.24 Favored 'General case' 0 N--CA 1.489 1.496 0 O-C-N 118.615 -2.553 . . . . 0.0 109.237 -155.2 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.606 HG22 ' O ' ' A' ' 14' ' ' KYN 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 49.76 -161.46 0.91 Allowed Glycine 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.65 158.13 28.14 Favored 'General case' 0 N--CA 1.488 1.456 0 O-C-N 118.888 -2.382 . . . . 0.0 108.722 -163.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -117.49 -13.17 10.32 Favored 'General case' 0 N--CA 1.492 1.633 0 O-C-N 118.925 -2.359 . . . . 0.0 109.677 156.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.645 ' HA2' ' C ' ' A' ' 12' ' ' DSN . . . 99.19 107.42 2.77 Favored Glycine 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.659 ' HB2' ' C ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.659 ' C ' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.606 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.355 0.1 OUTLIER . . . . . 0 N--CA 1.496 1.872 0 CA-C-O 116.748 -1.596 . . . . 0.0 106.92 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.711 ' CG ' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -60.9 -46.51 90.35 Favored 'General case' 0 N--CA 1.489 1.476 0 O-C-N 118.735 -2.478 . . . . 0.0 109.407 -156.594 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.709 ' HA2' ' H12' ' A' ' 13' ' ' LME . . . 50.47 -156.69 2.36 Favored Glycine 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.36 164.65 2.41 Favored 'General case' 0 N--CA 1.489 1.523 0 O-C-N 118.938 -2.351 . . . . 0.0 108.657 -154.366 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' DAL . . . . . 0.711 ' HB2' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -56.79 -71.38 0.1 Allowed 'General case' 0 CA--C 1.576 1.979 0 O-C-N 119.285 -2.134 . . . . 0.0 108.846 152.33 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -94.07 -66.17 1.03 Allowed Glycine 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.709 ' H12' ' HA2' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.407 ' HE2' ' HB ' ' A' ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.792 ' C ' ' H21' ' A' ' 1' ' ' DKA . 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.558 0 CA-C-O 119.048 -0.501 . . . . 0.0 112.082 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.16 -67.01 0.82 Allowed 'General case' 0 N--CA 1.487 1.407 0 O-C-N 118.937 -2.352 . . . . 0.0 109.504 -151.558 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.509 HG21 ' O ' ' A' ' 14' ' ' KYN 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.49 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 99.55 -156.79 19.85 Favored Glycine 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.534 ' HG2' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.534 ' HB2' ' HG2' ' A' ' 7' ' ' ORN . 3.7 t70 92.89 -163.14 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 CA-C-N 121.963 2.165 . . . . 0.0 108.745 157.555 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.55 -5.2 13.44 Favored 'General case' 0 N--CA 1.49 1.551 0 O-C-N 118.897 -2.377 . . . . 0.0 109.648 159.442 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -174.67 28.31 0.08 OUTLIER Glycine 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.49 ' H12' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.509 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' DKA . . . . . 0.792 ' H21' ' C ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.271 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.351 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.672 ' CG ' ' HB2' ' A' ' 9' ' ' DAL . 0.2 OUTLIER -74.32 -44.26 53.22 Favored 'General case' 0 N--CA 1.489 1.484 0 CA-C-N 122.39 2.359 . . . . 0.0 109.253 -152.024 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.597 HG22 ' O ' ' A' ' 14' ' ' KYN 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.63 -166.6 51.32 Favored Glycine 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -171.07 161.47 6.81 Favored 'General case' 0 N--CA 1.489 1.515 0 CA-C-N 122.246 2.294 . . . . 0.0 108.704 162.884 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' DAL . . . . . 0.672 ' HB2' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.33 -8.19 14.74 Favored 'General case' 0 N--CA 1.491 1.615 0 O-C-N 119.106 -2.246 . . . . 0.0 109.68 162.107 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 155.61 105.23 0.23 Allowed Glycine 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.88 ' HB3' ' HB ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.88 ' HB ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.597 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' DKA . . . . . 0.425 ' H52' ' H21' ' A' ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.406 ' HA ' ' H21' ' A' ' 1' ' ' DKA 0.281 0.0 OUTLIER . . . . . 0 CA--C 1.563 1.466 0 CA-C-O 118.384 -0.817 . . . . 0.0 108.934 . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -83.03 -52.77 6.36 Favored 'General case' 0 N--CA 1.488 1.467 0 CA-C-N 125.683 3.856 . . . . 0.0 109.244 -29.173 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 78.34 -156.98 43.93 Favored Glycine 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.618 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.618 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 2.1 t70 95.85 167.4 0.02 OUTLIER 'General case' 0 N--CA 1.488 1.47 0 O-C-N 119.149 -2.22 . . . . 0.0 108.665 152.234 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.92 -7.42 17.06 Favored 'General case' 0 N--CA 1.491 1.585 0 O-C-N 118.933 -2.354 . . . . 0.0 109.632 162.787 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -119.63 -104.58 2.08 Favored Glycine 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.416 ' HE2' ' HB ' ' A' ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' DKA . . . . . 0.406 ' H21' ' HA ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 N-CA-C 109.21 -0.663 . . . . 0.0 109.21 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.3 -60.37 1.97 Allowed 'General case' 0 N--CA 1.487 1.41 0 CA-C-N 123.558 2.89 . . . . 0.0 109.472 -21.347 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.581 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.83 -156.63 51.95 Favored Glycine 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.631 ' HG2' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.631 ' HB2' ' HG2' ' A' ' 7' ' ' ORN . 6.3 t70 100.66 124.58 0.01 OUTLIER 'General case' 0 N--CA 1.492 1.627 0 C-N-CA 127.365 2.266 . . . . 0.0 108.29 153.461 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -124.24 -10.37 7.54 Favored 'General case' 0 N--CA 1.491 1.577 0 O-C-N 119.015 -2.303 . . . . 0.0 109.667 176.323 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -139.21 -56.28 0.05 OUTLIER Glycine 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.494 ' HB2' ' H12' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.494 ' H12' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.581 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.265 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.406 0 N-CA-C 109.131 -0.692 . . . . 0.0 109.131 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -61.05 -43.26 99.16 Favored 'General case' 0 N--CA 1.488 1.456 0 CA-C-N 123.857 3.026 . . . . 0.0 109.238 -150.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.596 HG22 ' O ' ' A' ' 14' ' ' KYN 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.498 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 130.63 -166.53 22.43 Favored Glycine 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -66.31 168.11 9.3 Favored 'General case' 0 N--CA 1.49 1.541 0 O-C-N 118.992 -2.317 . . . . 0.0 108.725 -152.529 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -108.42 -3.93 17.79 Favored 'General case' 0 N--CA 1.491 1.603 0 O-C-N 118.956 -2.34 . . . . 0.0 109.622 164.295 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -150.32 -49.78 0.02 OUTLIER Glycine 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.52 ' C ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.52 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.596 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.276 0.1 OUTLIER . . . . . 0 CA--C 1.566 1.567 0 CA-C-O 118.1 -0.952 . . . . 0.0 109.139 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.564 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -68.75 -52.92 25.38 Favored 'General case' 0 N--CA 1.488 1.459 0 CA-C-N 122.299 2.318 . . . . 0.0 109.475 -152.129 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.584 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 57.51 -149.29 32.75 Favored Glycine 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -77.35 159.81 29.25 Favored 'General case' 0 N--CA 1.489 1.505 0 O-C-N 119.014 -2.304 . . . . 0.0 108.691 -154.775 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' DAL . . . . . 0.564 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -173.56 -21.98 0.01 OUTLIER 'General case' 0 CA--C 1.569 1.706 0 O-C-N 119.467 -2.021 . . . . 0.0 110.853 -154.327 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -122.75 -105.35 1.8 Allowed Glycine 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.584 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.565 1.532 0 CA-C-O 119.478 -0.296 . . . . 0.0 110.792 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.38 -45.33 60.25 Favored 'General case' 0 N--CA 1.488 1.471 0 O-C-N 118.805 -2.435 . . . . 0.0 109.421 -151.361 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.571 HG22 ' O ' ' A' ' 14' ' ' KYN 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 104.37 -148.63 16.82 Favored Glycine 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -163.13 1.01 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.865 -2.397 . . . . 0.0 108.85 -151.622 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.8 -5.5 14.93 Favored 'General case' 0 N--CA 1.492 1.665 0 O-C-N 118.912 -2.367 . . . . 0.0 109.514 164.768 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 179.67 41.23 0.07 OUTLIER Glycine 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.571 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.416 0 N-CA-C 109.199 -0.667 . . . . 0.0 109.199 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.34 -178.22 3.89 Favored 'General case' 0 N--CA 1.487 1.392 0 O-C-N 118.965 -2.335 . . . . 0.0 109.396 170.522 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.481 HG21 ' O ' ' A' ' 14' ' ' KYN 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.805 ' CA ' ' H12' ' A' ' 13' ' ' LME . . . 38.89 -161.07 0.01 OUTLIER Glycine 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.872 ' HG2' ' HA ' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.872 ' HA ' ' HG2' ' A' ' 7' ' ' ORN . 0.9 OUTLIER -93.31 -158.2 0.59 Allowed 'General case' 0 N--CA 1.488 1.468 0 O-C-N 118.824 -2.423 . . . . 0.0 108.653 25.017 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.79 -11.43 15.39 Favored 'General case' 0 N--CA 1.491 1.618 0 O-C-N 119.117 -2.239 . . . . 0.0 109.65 161.592 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -130.14 -69.37 0.11 Allowed Glycine 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.805 ' H12' ' CA ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.481 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.274 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.565 0 CA-C-O 118.075 -0.964 . . . . 0.0 108.911 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -66.13 0.59 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.799 -2.438 . . . . 0.0 109.348 -153.759 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.54 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.22 165.36 7.89 Favored Glycine 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.605 ' O ' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.605 ' HB2' ' O ' ' A' ' 7' ' ' ORN . 22.7 t70 173.18 158.27 0.12 Allowed 'General case' 0 N--CA 1.488 1.465 0 O-C-N 119.093 -2.254 . . . . 0.0 108.734 168.209 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.52 -2.01 16.68 Favored 'General case' 0 N--CA 1.491 1.602 0 O-C-N 118.85 -2.406 . . . . 0.0 109.65 159.906 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -138.67 -120.79 1.86 Allowed Glycine 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.593 ' HB3' ' O ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.593 ' O ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.54 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.1 OUTLIER . . . . . 0 N--CA 1.486 1.357 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -89.45 -66.08 0.96 Allowed 'General case' 0 N--CA 1.488 1.451 0 O-C-N 118.915 -2.365 . . . . 0.0 109.395 157.386 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.566 HG22 ' O ' ' A' ' 14' ' ' KYN 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 102.67 -142.7 15.63 Favored Glycine 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -132.5 -172.13 2.83 Favored 'General case' 0 N--CA 1.489 1.497 0 O-C-N 118.451 -2.655 . . . . 0.0 108.832 -152.453 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.76 -1.38 22.66 Favored 'General case' 0 N--CA 1.491 1.576 0 O-C-N 118.918 -2.363 . . . . 0.0 109.709 161.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -132.33 -115.12 1.63 Allowed Glycine 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.483 ' H2 ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.566 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER 8.74 -166.49 0.0 OUTLIER 'General case' 0 CA--C 1.557 1.225 1 C-N-CA 135.21 5.404 . . . . 0.0 112.714 -152.258 . . . . . . . . 4 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.598 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.411 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 113.29 -158.1 14.51 Favored Glycine 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.665 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.665 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.0 OUTLIER 136.36 157.58 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.429 0 C-N-CA 128.18 2.592 . . . . 0.0 108.438 -150.552 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -118.84 -12.78 9.57 Favored 'General case' 0 N--CA 1.492 1.635 0 O-C-N 119.056 -2.277 . . . . 0.0 109.679 167.075 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -140.0 -28.53 0.21 Allowed Glycine 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.411 ' H12' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.598 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.1 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.15 -94.49 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.397 0 O-C-N 119.047 -2.283 . . . . 0.0 109.404 -156.557 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.46 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 87.48 -147.92 20.94 Favored Glycine 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -99.39 -174.81 2.83 Favored 'General case' 0 N--CA 1.489 1.498 0 O-C-N 118.793 -2.442 . . . . 0.0 108.827 -152.298 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.06 -9.61 15.59 Favored 'General case' 0 N--CA 1.49 1.535 0 O-C-N 118.991 -2.318 . . . . 0.0 109.598 177.718 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.93 ' CA ' ' HB2' ' A' ' 12' ' ' DSN . . . 125.51 70.53 0.19 Allowed Glycine 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.93 ' HB2' ' CA ' ' A' ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.56 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.3 OUTLIER . . . . . 0 CA--C 1.563 1.463 0 N-CA-C 109.134 -0.691 . . . . 0.0 109.134 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.492 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.4 OUTLIER -66.78 -47.36 72.39 Favored 'General case' 0 N--CA 1.488 1.462 0 CA-C-N 124.047 3.112 . . . . 0.0 109.736 -150.187 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.589 HG22 ' O ' ' A' ' 14' ' ' KYN 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 116.05 -151.36 18.38 Favored Glycine 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ORN . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.49 160.3 16.69 Favored 'General case' 0 N--CA 1.491 1.606 0 O-C-N 118.941 -2.35 . . . . 0.0 108.723 -155.408 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' DAL . . . . . 0.492 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.58 -10.86 14.5 Favored 'General case' 0 N--CA 1.491 1.582 0 O-C-N 119.0 -2.312 . . . . 0.0 109.732 169.779 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -123.63 -55.3 0.19 Allowed Glycine 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' DSN . . . . . 0.403 ' HB2' ' O ' ' A' ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LME . . . . . 0.403 ' HA ' ' CB ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' KYN . . . . . 0.589 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.558 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.512 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.483 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.49 1.533 0 N-CA-C 109.696 -0.483 . . . . 0.0 109.696 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.489 1.496 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.492 1.633 0 CA-C-O 118.94 -0.553 . . . . 0.0 109.677 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.489 1.476 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 CA--C 1.576 1.979 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 118.781 -0.628 . . . . 0.0 109.504 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.551 0 CA-C-O 118.99 -0.529 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.484 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.615 0 CA-C-O 118.897 -0.573 . . . . 0.0 109.68 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.467 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.585 0 CA-C-O 118.821 -0.609 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.41 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.472 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.577 0 CA-C-O 118.961 -0.542 . . . . 0.0 109.667 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.456 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.603 0 CA-C-O 118.999 -0.524 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.488 1.459 0 CA-C-O 118.402 -0.809 . . . . 0.0 109.475 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 . . . . . 0 CA--C 1.569 1.706 0 CA-C-O 119.15 -0.452 . . . . 0.0 110.853 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 CA-C-O 118.608 -0.71 . . . . 0.0 109.421 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.665 0 CA-C-O 118.83 -0.605 . . . . 0.0 109.514 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.487 1.392 0 N-CA-C 109.396 -0.594 . . . . 0.0 109.396 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.491 1.618 0 CA-C-O 119.021 -0.514 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.602 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 CA-C-O 118.722 -0.656 . . . . 0.0 109.395 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.491 1.576 0 CA-C-O 119.018 -0.515 . . . . 0.0 109.709 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER . . . . . 0 CA--C 1.557 1.225 0 CA-C-O 118.664 -0.684 . . . . 0.0 112.714 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.492 1.635 0 N-CA-C 109.679 -0.489 . . . . 0.0 109.679 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.487 1.397 0 N-CA-C 109.404 -0.591 . . . . 0.0 109.404 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.49 1.535 0 CA-C-O 118.913 -0.565 . . . . 0.0 109.598 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.462 0 CA-C-O 118.469 -0.776 . . . . 0.0 109.736 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 CA-C-O 118.968 -0.539 . . . . 0.0 109.732 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.273 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.463 0 N-CA-C 109.067 -0.716 . . . . 0.0 109.067 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.94 -112.55 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.448 0 CA-C-N 122.901 2.592 . . . . 0.0 109.524 -151.52 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.522 HG21 ' O ' ' A' ' 14' ' ' KYN 2.212 17.0 m 117.85 96.67 0.0 OUTLIER 'General case' 0 N--CA 1.489 1.523 0 O-C-N 119.423 -2.048 . . . . 0.0 112.421 -157.331 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.49 179.29 27.02 Favored Glycine 0 CA--C 1.558 2.728 0 CA-C-N 122.505 2.411 . . . . 0.0 108.678 172.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.53 ' O ' ' HG2' ' A' ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -132.77 -159.43 0.97 Allowed 'General case' 0 N--CA 1.487 1.411 0 O-C-N 118.481 -2.637 . . . . 0.0 108.604 21.714 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.57 -3.88 15.73 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 119.094 -2.254 . . . . 0.0 109.512 177.475 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -146.72 -52.37 0.02 OUTLIER Glycine 0 CA--C 1.56 2.854 0 O-C-N 119.345 -2.097 . . . . 0.0 110.006 167.714 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.46 ' N ' ' CD ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.522 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.285 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.44 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -44.98 26.89 Favored 'General case' 0 N--CA 1.489 1.483 0 CA-C-N 123.897 3.044 . . . . 0.0 109.194 -153.778 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.581 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 21.8 m 84.61 89.87 0.03 OUTLIER 'General case' 0 N--CA 1.487 1.423 0 O-C-N 119.106 -2.246 . . . . 0.0 112.219 161.18 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 85.92 -152.2 25.71 Favored Glycine 0 CA--C 1.559 2.8 0 O-C-N 118.982 -2.324 . . . . 0.0 109.043 168.245 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.605 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.605 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.7 OUTLIER 93.5 166.03 0.03 OUTLIER 'General case' 0 N--CA 1.488 1.436 0 O-C-N 118.982 -2.324 . . . . 0.0 108.795 152.198 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -116.0 -2.13 12.35 Favored 'General case' 0 N--CA 1.49 1.533 0 O-C-N 119.487 -2.008 . . . . 0.0 109.696 151.746 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -98.67 -89.5 1.96 Allowed Glycine 0 CA--C 1.561 2.921 0 C-N-CA 126.477 1.989 . . . . 0.0 109.878 156.269 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.429 ' C ' ' CG ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.429 ' CG ' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.581 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.275 0.0 OUTLIER . . . . . 0 CA--C 1.562 1.408 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.79 -43.17 69.24 Favored 'General case' 0 N--CA 1.489 1.496 0 O-C-N 118.615 -2.553 . . . . 0.0 109.237 -155.2 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.606 HG22 ' O ' ' A' ' 14' ' ' KYN 2.208 52.1 m 91.23 82.26 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.469 0 O-C-N 119.12 -2.237 . . . . 0.0 112.297 154.785 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 49.76 -161.46 0.91 Allowed Glycine 0 CA--C 1.557 2.699 0 O-C-N 118.77 -2.456 . . . . 0.0 108.992 -163.022 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.65 158.13 28.14 Favored 'General case' 0 N--CA 1.488 1.456 0 O-C-N 118.888 -2.382 . . . . 0.0 108.722 -163.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -117.49 -13.17 10.32 Favored 'General case' 0 N--CA 1.492 1.633 0 O-C-N 118.925 -2.359 . . . . 0.0 109.677 156.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.645 ' HA2' ' C ' ' A' ' 12' ' ' DSN . . . 99.19 107.42 2.77 Favored Glycine 0 CA--C 1.559 2.782 0 O-C-N 119.518 -1.989 . . . . 0.0 110.116 -166.219 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.659 ' HB2' ' C ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.659 ' C ' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.606 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.355 0.1 OUTLIER . . . . . 0 N--CA 1.496 1.872 0 CA-C-O 116.748 -1.596 . . . . 0.0 106.92 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.711 ' CG ' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -60.9 -46.51 90.35 Favored 'General case' 0 N--CA 1.489 1.476 0 O-C-N 118.735 -2.478 . . . . 0.0 109.407 -156.594 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.213 27.4 m 89.02 68.73 0.01 OUTLIER 'General case' 0 N--CA 1.489 1.504 0 O-C-N 118.984 -2.322 . . . . 0.0 112.395 156.458 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.709 ' HA2' ' H12' ' A' ' 13' ' ' LME . . . 50.47 -156.69 2.36 Favored Glycine 0 CA--C 1.558 2.739 0 O-C-N 118.314 -2.741 . . . . 0.0 108.979 -167.417 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.36 164.65 2.41 Favored 'General case' 0 N--CA 1.489 1.523 0 O-C-N 118.938 -2.351 . . . . 0.0 108.657 -154.366 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . 0.711 ' HB2' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -56.79 -71.38 0.1 Allowed 'General case' 0 CA--C 1.576 1.979 0 O-C-N 119.285 -2.134 . . . . 0.0 108.846 152.33 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -94.07 -66.17 1.03 Allowed Glycine 0 CA--C 1.558 2.729 0 C-N-CA 126.601 2.048 . . . . 0.0 110.126 -167.303 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.709 ' H12' ' HA2' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.407 ' HE2' ' HB ' ' A' ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.792 ' C ' ' H21' ' A' ' 1' ' ' DKA . 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.558 0 CA-C-O 119.048 -0.501 . . . . 0.0 112.082 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.16 -67.01 0.82 Allowed 'General case' 0 N--CA 1.487 1.407 0 O-C-N 118.937 -2.352 . . . . 0.0 109.504 -151.558 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.509 HG21 ' O ' ' A' ' 14' ' ' KYN 2.211 7.4 m 122.95 99.27 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.462 0 O-C-N 118.968 -2.333 . . . . 0.0 112.513 -157.946 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.49 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 99.55 -156.79 19.85 Favored Glycine 0 CA--C 1.559 2.805 0 O-C-N 119.05 -2.281 . . . . 0.0 108.786 167.838 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.534 ' HG2' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.534 ' HB2' ' HG2' ' A' ' 7' ' ' ORN . 3.7 t70 92.89 -163.14 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 CA-C-N 121.963 2.165 . . . . 0.0 108.745 157.555 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.55 -5.2 13.44 Favored 'General case' 0 N--CA 1.49 1.551 0 O-C-N 118.897 -2.377 . . . . 0.0 109.648 159.442 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -174.67 28.31 0.08 OUTLIER Glycine 0 CA--C 1.559 2.795 0 O-C-N 119.288 -2.132 . . . . 0.0 110.614 167.732 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.49 ' H12' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.509 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . 0.792 ' H21' ' C ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.271 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.351 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.672 ' CG ' ' HB2' ' A' ' 9' ' ' DAL . 0.2 OUTLIER -74.32 -44.26 53.22 Favored 'General case' 0 N--CA 1.489 1.484 0 CA-C-N 122.39 2.359 . . . . 0.0 109.253 -152.024 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.597 HG22 ' O ' ' A' ' 14' ' ' KYN 2.209 33.5 m 97.66 86.91 0.01 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 119.038 -2.288 . . . . 0.0 112.403 158.216 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 70.63 -166.6 51.32 Favored Glycine 0 CA--C 1.557 2.71 0 O-C-N 118.791 -2.443 . . . . 0.0 109.035 -176.4 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -171.07 161.47 6.81 Favored 'General case' 0 N--CA 1.489 1.515 0 CA-C-N 122.246 2.294 . . . . 0.0 108.704 162.884 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . 0.672 ' HB2' ' CG ' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.33 -8.19 14.74 Favored 'General case' 0 N--CA 1.491 1.615 0 O-C-N 119.106 -2.246 . . . . 0.0 109.68 162.107 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 155.61 105.23 0.23 Allowed Glycine 0 CA--C 1.559 2.79 0 O-C-N 119.422 -2.049 . . . . 0.0 110.462 -174.256 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.88 ' HB3' ' HB ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.88 ' HB ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.597 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . 0.425 ' H52' ' H21' ' A' ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.406 ' HA ' ' H21' ' A' ' 1' ' ' DKA 0.281 0.0 OUTLIER . . . . . 0 CA--C 1.563 1.466 0 CA-C-O 118.384 -0.817 . . . . 0.0 108.934 . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -83.03 -52.77 6.36 Favored 'General case' 0 N--CA 1.488 1.467 0 CA-C-N 125.683 3.856 . . . . 0.0 109.244 -29.173 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.212 45.5 m 123.93 97.49 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.455 0 O-C-N 119.275 -2.14 . . . . 0.0 112.518 -175.213 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 78.34 -156.98 43.93 Favored Glycine 0 CA--C 1.557 2.681 0 O-C-N 119.04 -2.287 . . . . 0.0 108.926 165.529 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.618 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.618 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 2.1 t70 95.85 167.4 0.02 OUTLIER 'General case' 0 N--CA 1.488 1.47 0 O-C-N 119.149 -2.22 . . . . 0.0 108.665 152.234 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.92 -7.42 17.06 Favored 'General case' 0 N--CA 1.491 1.585 0 O-C-N 118.933 -2.354 . . . . 0.0 109.632 162.787 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -119.63 -104.58 2.08 Favored Glycine 0 CA--C 1.561 2.945 0 O-C-N 119.32 -2.113 . . . . 0.0 109.939 -174.733 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.416 ' HE2' ' HB ' ' A' ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . 0.406 ' H21' ' HA ' ' A' ' 2' ' ' TRP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.471 0 N-CA-C 109.21 -0.663 . . . . 0.0 109.21 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -89.3 -60.37 1.97 Allowed 'General case' 0 N--CA 1.487 1.41 0 CA-C-N 123.558 2.89 . . . . 0.0 109.472 -21.347 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.581 HG22 ' O ' ' A' ' 14' ' ' KYN 2.211 59.6 m 116.54 98.14 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.447 0 O-C-N 118.949 -2.344 . . . . 0.0 112.444 -162.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.83 -156.63 51.95 Favored Glycine 0 CA--C 1.558 2.756 0 O-C-N 118.835 -2.416 . . . . 0.0 109.118 156.134 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.631 ' HG2' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.631 ' HB2' ' HG2' ' A' ' 7' ' ' ORN . 6.3 t70 100.66 124.58 0.01 OUTLIER 'General case' 0 N--CA 1.492 1.627 0 C-N-CA 127.365 2.266 . . . . 0.0 108.29 153.461 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -124.24 -10.37 7.54 Favored 'General case' 0 N--CA 1.491 1.577 0 O-C-N 119.015 -2.303 . . . . 0.0 109.667 176.323 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -139.21 -56.28 0.05 OUTLIER Glycine 0 CA--C 1.561 2.915 0 O-C-N 119.363 -2.086 . . . . 0.0 109.903 -170.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.494 ' HB2' ' H12' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.494 ' H12' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.581 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.265 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.406 0 N-CA-C 109.131 -0.692 . . . . 0.0 109.131 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -61.05 -43.26 99.16 Favored 'General case' 0 N--CA 1.488 1.456 0 CA-C-N 123.857 3.026 . . . . 0.0 109.238 -150.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.596 HG22 ' O ' ' A' ' 14' ' ' KYN 2.206 4.4 m 76.3 64.45 0.05 OUTLIER 'General case' 0 N--CA 1.49 1.555 0 O-C-N 118.991 -2.318 . . . . 0.0 112.186 153.379 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.498 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 130.63 -166.53 22.43 Favored Glycine 0 CA--C 1.557 2.695 0 O-C-N 118.391 -2.693 . . . . 0.0 108.93 -167.829 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -66.31 168.11 9.3 Favored 'General case' 0 N--CA 1.49 1.541 0 O-C-N 118.992 -2.317 . . . . 0.0 108.725 -152.529 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -108.42 -3.93 17.79 Favored 'General case' 0 N--CA 1.491 1.603 0 O-C-N 118.956 -2.34 . . . . 0.0 109.622 164.295 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -150.32 -49.78 0.02 OUTLIER Glycine 0 CA--C 1.56 2.857 0 O-C-N 119.449 -2.032 . . . . 0.0 110.073 -179.773 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.52 ' C ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.52 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.596 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.276 0.1 OUTLIER . . . . . 0 CA--C 1.566 1.567 0 CA-C-O 118.1 -0.952 . . . . 0.0 109.139 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.564 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.7 OUTLIER -68.75 -52.92 25.38 Favored 'General case' 0 N--CA 1.488 1.459 0 CA-C-N 122.299 2.318 . . . . 0.0 109.475 -152.129 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.584 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 90.7 m 97.75 98.13 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.568 0 CA-C-N 122.29 2.314 . . . . 0.0 112.211 -178.439 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 57.51 -149.29 32.75 Favored Glycine 0 CA--C 1.56 2.888 0 CA-C-N 123.066 2.666 . . . . 0.0 108.66 163.823 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -77.35 159.81 29.25 Favored 'General case' 0 N--CA 1.489 1.505 0 O-C-N 119.014 -2.304 . . . . 0.0 108.691 -154.775 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . 0.564 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -173.56 -21.98 0.01 OUTLIER 'General case' 0 CA--C 1.569 1.706 0 O-C-N 119.467 -2.021 . . . . 0.0 110.853 -154.327 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -122.75 -105.35 1.8 Allowed Glycine 0 CA--C 1.561 2.907 0 C-N-CA 126.372 1.939 . . . . 0.0 109.96 159.659 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.584 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.565 1.532 0 CA-C-O 119.478 -0.296 . . . . 0.0 110.792 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.38 -45.33 60.25 Favored 'General case' 0 N--CA 1.488 1.471 0 O-C-N 118.805 -2.435 . . . . 0.0 109.421 -151.361 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.571 HG22 ' O ' ' A' ' 14' ' ' KYN 2.207 6.2 m 84.43 95.24 0.03 OUTLIER 'General case' 0 N--CA 1.49 1.536 0 O-C-N 118.84 -2.412 . . . . 0.0 112.236 158.594 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 104.37 -148.63 16.82 Favored Glycine 0 CA--C 1.558 2.759 0 O-C-N 118.773 -2.454 . . . . 0.0 109.167 159.14 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -163.13 1.01 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.865 -2.397 . . . . 0.0 108.85 -151.622 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.8 -5.5 14.93 Favored 'General case' 0 N--CA 1.492 1.665 0 O-C-N 118.912 -2.367 . . . . 0.0 109.514 164.768 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 179.67 41.23 0.07 OUTLIER Glycine 0 CA--C 1.556 2.637 0 O-C-N 119.104 -2.248 . . . . 0.0 110.765 171.395 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.571 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.416 0 N-CA-C 109.199 -0.667 . . . . 0.0 109.199 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.34 -178.22 3.89 Favored 'General case' 0 N--CA 1.487 1.392 0 O-C-N 118.965 -2.335 . . . . 0.0 109.396 170.522 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.481 HG21 ' O ' ' A' ' 14' ' ' KYN 2.215 49.8 m 130.15 74.83 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.421 0 O-C-N 119.183 -2.198 . . . . 0.0 112.42 -161.393 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.805 ' CA ' ' H12' ' A' ' 13' ' ' LME . . . 38.89 -161.07 0.01 OUTLIER Glycine 0 CA--C 1.557 2.678 0 O-C-N 118.381 -2.699 . . . . 0.0 109.151 -155.618 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.872 ' HG2' ' HA ' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.872 ' HA ' ' HG2' ' A' ' 7' ' ' ORN . 0.9 OUTLIER -93.31 -158.2 0.59 Allowed 'General case' 0 N--CA 1.488 1.468 0 O-C-N 118.824 -2.423 . . . . 0.0 108.653 25.017 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.79 -11.43 15.39 Favored 'General case' 0 N--CA 1.491 1.618 0 O-C-N 119.117 -2.239 . . . . 0.0 109.65 161.592 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -130.14 -69.37 0.11 Allowed Glycine 0 CA--C 1.557 2.697 0 O-C-N 119.428 -2.045 . . . . 0.0 110.088 -163.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.805 ' H12' ' CA ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.481 ' O ' HG21 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.274 0.0 OUTLIER . . . . . 0 CA--C 1.566 1.565 0 CA-C-O 118.075 -0.964 . . . . 0.0 108.911 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -66.13 0.59 Allowed 'General case' 0 N--CA 1.488 1.44 0 O-C-N 118.799 -2.438 . . . . 0.0 109.348 -153.759 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.54 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 98.9 m 136.0 102.73 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.444 0 O-C-N 119.07 -2.269 . . . . 0.0 112.453 -155.695 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 72.22 165.36 7.89 Favored Glycine 0 CA--C 1.559 2.829 0 CA-C-N 123.148 2.704 . . . . 0.0 109.02 156.395 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.605 ' O ' ' HB2' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.605 ' HB2' ' O ' ' A' ' 7' ' ' ORN . 22.7 t70 173.18 158.27 0.12 Allowed 'General case' 0 N--CA 1.488 1.465 0 O-C-N 119.093 -2.254 . . . . 0.0 108.734 168.209 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.52 -2.01 16.68 Favored 'General case' 0 N--CA 1.491 1.602 0 O-C-N 118.85 -2.406 . . . . 0.0 109.65 159.906 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -138.67 -120.79 1.86 Allowed Glycine 0 CA--C 1.561 2.927 0 O-C-N 119.371 -2.08 . . . . 0.0 109.987 162.16 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.593 ' HB3' ' O ' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.593 ' O ' ' HB3' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.54 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.27 0.1 OUTLIER . . . . . 0 N--CA 1.486 1.357 0 N-CA-C 109.18 -0.674 . . . . 0.0 109.18 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -89.45 -66.08 0.96 Allowed 'General case' 0 N--CA 1.488 1.451 0 O-C-N 118.915 -2.365 . . . . 0.0 109.395 157.386 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.566 HG22 ' O ' ' A' ' 14' ' ' KYN 2.2 6.9 m 94.54 97.64 0.01 OUTLIER 'General case' 0 N--CA 1.49 1.548 0 O-C-N 118.91 -2.369 . . . . 0.0 112.015 -152.038 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 102.67 -142.7 15.63 Favored Glycine 0 CA--C 1.558 2.729 0 O-C-N 118.384 -2.697 . . . . 0.0 109.388 157.258 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -132.5 -172.13 2.83 Favored 'General case' 0 N--CA 1.489 1.497 0 O-C-N 118.451 -2.655 . . . . 0.0 108.832 -152.453 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -106.76 -1.38 22.66 Favored 'General case' 0 N--CA 1.491 1.576 0 O-C-N 118.918 -2.363 . . . . 0.0 109.709 161.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -132.33 -115.12 1.63 Allowed Glycine 0 CA--C 1.559 2.802 0 O-C-N 119.645 -1.909 . . . . 0.0 110.167 159.879 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.483 ' H2 ' ' HG2' ' A' ' 13' ' ' LME . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.566 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.269 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . 0.263 0.0 OUTLIER 8.74 -166.49 0.0 OUTLIER 'General case' 0 CA--C 1.557 1.225 1 C-N-CA 135.21 5.404 . . . . 0.0 112.714 -152.258 . . . . . . . . 4 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.598 HG22 ' O ' ' A' ' 14' ' ' KYN 2.204 6.9 m 138.56 100.98 0.0 OUTLIER 'General case' 0 N--CA 1.497 1.886 0 O-C-N 117.761 -3.087 . . . . 0.0 111.96 -159.557 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.411 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 113.29 -158.1 14.51 Favored Glycine 0 CA--C 1.557 2.686 0 O-C-N 118.718 -2.489 . . . . 0.0 109.03 156.79 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.665 ' O ' ' HB3' ' A' ' 8' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.665 ' HB3' ' O ' ' A' ' 7' ' ' ORN . 0.0 OUTLIER 136.36 157.58 0.0 OUTLIER 'General case' 0 N--CA 1.488 1.429 0 C-N-CA 128.18 2.592 . . . . 0.0 108.438 -150.552 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -118.84 -12.78 9.57 Favored 'General case' 0 N--CA 1.492 1.635 0 O-C-N 119.056 -2.277 . . . . 0.0 109.679 167.075 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -140.0 -28.53 0.21 Allowed Glycine 0 CA--C 1.558 2.761 0 O-C-N 119.51 -1.994 . . . . 0.0 110.377 -161.613 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.411 ' H12' ' O ' ' A' ' 6' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.598 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.1 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 109.189 -0.671 . . . . 0.0 109.189 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.15 -94.49 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.397 0 O-C-N 119.047 -2.283 . . . . 0.0 109.404 -156.557 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . 2.211 4.2 m 124.92 99.93 0.0 OUTLIER 'General case' 0 N--CA 1.487 1.411 0 O-C-N 119.072 -2.268 . . . . 0.0 112.524 166.742 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.46 ' O ' ' H12' ' A' ' 13' ' ' LME . . . 87.48 -147.92 20.94 Favored Glycine 0 CA--C 1.561 2.916 0 O-C-N 118.711 -2.493 . . . . 0.0 108.771 157.879 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -99.39 -174.81 2.83 Favored 'General case' 0 N--CA 1.489 1.498 0 O-C-N 118.793 -2.442 . . . . 0.0 108.827 -152.298 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.06 -9.61 15.59 Favored 'General case' 0 N--CA 1.49 1.535 0 O-C-N 118.991 -2.318 . . . . 0.0 109.598 177.718 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.93 ' CA ' ' HB2' ' A' ' 12' ' ' DSN . . . 125.51 70.53 0.19 Allowed Glycine 0 CA--C 1.558 2.772 0 O-C-N 119.426 -2.046 . . . . 0.0 109.945 -166.133 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.93 ' HB2' ' CA ' ' A' ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.56 ' HG2' ' C ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . 0.272 0.3 OUTLIER . . . . . 0 CA--C 1.563 1.463 0 N-CA-C 109.134 -0.691 . . . . 0.0 109.134 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' DSG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.492 ' OD2' ' HB2' ' A' ' 9' ' ' DAL . 0.4 OUTLIER -66.78 -47.36 72.39 Favored 'General case' 0 N--CA 1.488 1.462 0 CA-C-N 124.047 3.112 . . . . 0.0 109.736 -150.187 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.589 HG22 ' O ' ' A' ' 14' ' ' KYN 2.201 31.5 m 77.63 67.06 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.641 0 O-C-N 118.297 -2.752 . . . . 0.0 112.082 164.741 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 116.05 -151.36 18.38 Favored Glycine 0 CA--C 1.557 2.684 0 O-C-N 118.206 -2.809 . . . . 0.0 109.069 -161.297 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ORN . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.49 160.3 16.69 Favored 'General case' 0 N--CA 1.491 1.606 0 O-C-N 118.941 -2.35 . . . . 0.0 108.723 -155.408 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' DAL . . . . . 0.492 ' HB2' ' OD2' ' A' ' 4' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -110.58 -10.86 14.5 Favored 'General case' 0 N--CA 1.491 1.582 0 O-C-N 119.0 -2.312 . . . . 0.0 109.732 169.779 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -123.63 -55.3 0.19 Allowed Glycine 0 CA--C 1.56 2.903 0 O-C-N 119.388 -2.07 . . . . 0.0 109.978 -164.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' DSN . . . . . 0.403 ' HB2' ' O ' ' A' ' 7' ' ' ORN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LME . . . . . 0.403 ' HA ' ' CB ' ' A' ' 12' ' ' DSN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' KYN . . . . . 0.589 ' O ' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' DKA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_