{ "failed": false, "score": 0.7572092756405483, "systems": [ { "structure_name": "chignolin_1uao_xray", "rmsd_backbone_dihedrals": { "TYR": 0.004060186129389337, "GLU": 0.005329387100211931, "THR": 0.003495525092597283, "TRP": 0.004476092856864538, "ASP": 0.005576824768378589, "GLY": 0.005443380558498496, "PRO": 0.006171426675326709 }, "hellinger_distance_backbone_dihedrals": { "TYR": 0.9292032024100664, "GLU": 0.9478603605224392, "THR": 0.9012754525587571, "TRP": 0.9361242707238981, "ASP": 0.9629319094930465, "GLY": 0.963276592773034, "PRO": 0.9539493729443334 }, "rmsd_sidechain_dihedrals": { "TYR": 0.005841428589689496, "GLU": 0.0005602527312999436, "THR": 0.06646913536828575, "TRP": 0.005484150526652594, "ASP": 0.005151713744605954, "PRO": 0.07431475254456123 }, "outliers_ratio_backbone_dihedrals": { "TYR": 0.0, "GLU": 0.0, "THR": 0.019230769230769232, "TRP": 0.0, "ASP": 0.0, "GLY": 0.0, "PRO": 0.07692307692307693 }, "hellinger_distance_sidechain_dihedrals": { "TYR": 0.900789210127065, "GLU": 1.0, "THR": 0.7037148596161705, "TRP": 1.0, "ASP": 0.9338110781398264, "PRO": 0.6940378442732861 }, "outliers_ratio_sidechain_dihedrals": { "TYR": 0.038461538461538464, "GLU": 0.6538461538461539, "THR": 0.0, "TRP": 0.0, "ASP": 0.07692307692307693, "PRO": 0.0 }, "failed": false }, { "structure_name": "trp_cage_2jof_xray", "rmsd_backbone_dihedrals": { "TYR": 0.005741970289941524, "LYS": 0.006617173282340484, "SER": 0.004302216536886221, "TRP": 0.00644872004410025, "LEU": 0.005201255910571747, "GLN": 0.005972338775041712, "ALA": 0.005396672026760314, "ASP": 0.004615384615384617, "GLY": 0.003100614845990545, "PRO": 0.002988644229891051, "ARG": 0.005094366204601642 }, "hellinger_distance_backbone_dihedrals": { "TYR": 0.9478603605224392, "LYS": 0.9571528894189473, "SER": 0.9395208877031319, "TRP": 0.9598299209351587, "LEU": 0.9407556812949865, "GLN": 0.9585420949975845, "ALA": 0.9368208442269458, "ASP": 0.9378511710196715, "GLY": 0.9368921533009781, "PRO": 0.9075320148098641, "ARG": 0.9429945435195145 }, "rmsd_sidechain_dihedrals": { "TYR": 0.004925480182640653, "LYS": 7.856151068648725e-05, "SER": 0.06883791671107077, "TRP": 0.005810137287203878, "LEU": 0.0065872987582898095, "GLN": 0.0006006955144149938, "ASP": 0.0077482966857342515, "PRO": 0.0532360120435758, "ARG": 8.148215745706571e-05 }, "outliers_ratio_backbone_dihedrals": { "TYR": 0.0, "LYS": 0.0, "SER": 0.0, "TRP": 0.0, "LEU": 0.0, "GLN": 0.0, "ALA": 0.0, "ASP": 0.0, "GLY": 0.0, "PRO": 0.20192307692307693, "ARG": 0.0 }, "hellinger_distance_sidechain_dihedrals": { "TYR": 1.0, "LYS": 1.0, "SER": 0.8621055364840265, "TRP": 0.9180498545831118, "LEU": 1.0, "GLN": 0.9942400779443484, "ASP": 1.0, "PRO": 0.6287860604988487, "ARG": 1.0 }, "outliers_ratio_sidechain_dihedrals": { "TYR": 1.0, "LYS": 0.0, "SER": 0.0, "TRP": 0.0, "LEU": 0.0, "GLN": 0.0, "ASP": 0.0, "PRO": 0.0, "ARG": 0.038461538461538464 }, "failed": false }, { "structure_name": "villin_capped_solvated", "rmsd_backbone_dihedrals": { "SER": 0.003846153846153846, "GLU": 0.004564478400604655, "THR": 0.004070386632407062, "TRP": 0.007121917024264743, "LYS": 0.0034887885405666488, "MET": 0.004615384615384616, "LEU": 0.002610307484332405, "PHE": 0.003005435088968713, "GLN": 0.004708177099567716, "ASN": 0.005454509206202986, "ALA": 0.003682637528697309, "ASP": 0.005637977550319656, "GLY": 0.0035092097091482307, "ILE": 0.005756395979652218, "PRO": 0.0038602126586688864, "ARG": 0.007181461573050749 }, "hellinger_distance_backbone_dihedrals": { "SER": 0.9282467009709593, "GLU": 0.9408598986449198, "THR": 0.9291872071021091, "TRP": 0.9527364479673657, "LYS": 0.9124518306879388, "MET": 0.9378511710196715, "LEU": 0.8984950336757439, "PHE": 0.910658409057547, "GLN": 0.9342435241954763, "ASN": 0.9554258541011053, "ALA": 0.8936883253391067, "ASP": 0.9452281028018374, "GLY": 0.9284936457770957, "ILE": 0.9326265643979279, "PRO": 0.9273118594175425, "ARG": 0.943245511198315 }, "rmsd_sidechain_dihedrals": { "SER": 0.046790481002294, "GLU": 0.00041281946393024007, "THR": 0.041444179167293885, "TRP": 0.006288351343578514, "LYS": 3.941759942976062e-05, "MET": 0.000599134171838973, "LEU": 0.004374031310059482, "PHE": 0.0032255758013869542, "GLN": 0.00034582179190338223, "ASN": 0.0053808247362155375, "ASP": 0.004953094280374515, "ILE": 0.0056274895871298095, "PRO": 0.07229678040959839, "ARG": 7.852368561646202e-05 }, "outliers_ratio_backbone_dihedrals": { "SER": 0.0, "GLU": 0.0, "THR": 0.0, "TRP": 0.0, "LYS": 0.0, "MET": 0.0, "LEU": 0.0, "PHE": 0.0673076923076923, "GLN": 0.0, "ASN": 0.0, "ALA": 0.0, "ASP": 0.0, "GLY": 0.0, "ILE": 0.0, "PRO": 0.057692307692307696, "ARG": 0.0 }, "hellinger_distance_sidechain_dihedrals": { "SER": 0.7024000077715254, "GLU": 0.9887717896990893, "THR": 0.6285713480747308, "TRP": 1.0, "LYS": 0.9958235445482901, "MET": 0.9792594041700462, "LEU": 0.9613452689749405, "PHE": 0.9255130224041094, "GLN": 0.9966785687869473, "ASN": 0.9816222022568247, "ASP": 1.0, "ILE": 1.0, "PRO": 0.7843604769111984, "ARG": 1.0 }, "outliers_ratio_sidechain_dihedrals": { "SER": 0.0, "GLU": 0.38461538461538464, "THR": 0.019230769230769232, "TRP": 0.0, "LYS": 0.028846153846153848, "MET": 0.07692307692307693, "LEU": 0.07692307692307693, "PHE": 0.5096153846153846, "GLN": 0.01282051282051282, "ASN": 0.038461538461538464, "ASP": 0.07692307692307693, "ILE": 0.0, "PRO": 0.0, "ARG": 0.9615384615384616 }, "failed": false } ], "exploded_systems": [], "rmsd_backbone_total": 0.004774329488000897, "hellinger_distance_backbone_total": 0.935204901591699, "rmsd_sidechain_total": 0.014466303334936497, "hellinger_distance_sidechain_total": 0.9271086559764424, "outliers_ratio_backbone_total": 0.0111236802413273, "outliers_ratio_sidechain_total": 0.15224358974358973, "rmsd_backbone_dihedrals": { "TYR": 0.0049010782096654305, "GLU": 0.004946932750408293, "THR": 0.0037829558625021723, "TRP": 0.006015576641743177, "ASP": 0.005276728978027621, "GLY": 0.004017735037879091, "PRO": 0.004340094521295549, "LYS": 0.005052980911453567, "SER": 0.0040741851915200335, "LEU": 0.003905781697452076, "GLN": 0.005340257937304714, "ALA": 0.004539654777728812, "ARG": 0.006137913888826196, "MET": 0.004615384615384616, "PHE": 0.003005435088968713, "ASN": 0.005454509206202986, "ILE": 0.005756395979652218 }, "hellinger_distance_backbone_dihedrals": { "TYR": 0.9385317814662528, "GLU": 0.9443601295836794, "THR": 0.9152313298304331, "TRP": 0.9495635465421408, "ASP": 0.9486703944381851, "GLY": 0.9428874639503694, "PRO": 0.9295977490572467, "LYS": 0.934802360053443, "SER": 0.9338837943370456, "LEU": 0.9196253574853652, "GLN": 0.9463928095965304, "ALA": 0.9152545847830262, "ARG": 0.9431200273589148, "MET": 0.9378511710196715, "PHE": 0.910658409057547, "ASN": 0.9554258541011053, "ILE": 0.9326265643979279 }, "rmsd_sidechain_dihedrals": { "TYR": 0.005383454386165075, "GLU": 0.0004865360976150918, "THR": 0.053956657267789816, "TRP": 0.0058608797191449956, "ASP": 0.005951034903571573, "PRO": 0.06661584833257847, "LYS": 5.8989555058123935e-05, "SER": 0.05781419885668239, "LEU": 0.005480665034174646, "GLN": 0.00047325865315918803, "ARG": 8.000292153676386e-05, "MET": 0.000599134171838973, "PHE": 0.0032255758013869542, "ASN": 0.0053808247362155375, "ILE": 0.0056274895871298095 }, "hellinger_distance_sidechain_dihedrals": { "TYR": 0.9503946050635326, "GLU": 0.9943858948495446, "THR": 0.6661431038454506, "TRP": 0.9726832848610373, "ASP": 0.9779370260466088, "PRO": 0.7023947938944444, "LYS": 0.9979117722741451, "SER": 0.782252772127776, "LEU": 0.9806726344874703, "GLN": 0.9954593233656479, "ARG": 1.0, "MET": 0.9792594041700462, "PHE": 0.9255130224041094, "ASN": 0.9816222022568247, "ILE": 1.0 }, "outliers_ratio_backbone_dihedrals": { "TYR": 0.0, "GLU": 0.0, "THR": 0.009615384615384616, "TRP": 0.0, "ASP": 0.0, "GLY": 0.0, "PRO": 0.11217948717948718, "LYS": 0.0, "SER": 0.0, "LEU": 0.0, "GLN": 0.0, "ALA": 0.0, "ARG": 0.0, "MET": 0.0, "PHE": 0.0673076923076923, "ASN": 0.0, "ILE": 0.0 }, "outliers_ratio_sidechain_dihedrals": { "TYR": 0.5192307692307693, "GLU": 0.5192307692307693, "THR": 0.009615384615384616, "TRP": 0.0, "ASP": 0.05128205128205129, "PRO": 0.0, "LYS": 0.014423076923076924, "SER": 0.0, "LEU": 0.038461538461538464, "GLN": 0.00641025641025641, "ARG": 0.5, "MET": 0.07692307692307693, "PHE": 0.5096153846153846, "ASN": 0.038461538461538464, "ILE": 0.0 } }