| { | |
| "failed": false, | |
| "score": 0.7649499054833949, | |
| "systems": [ | |
| { | |
| "structure_name": "chignolin_1uao_xray", | |
| "rmsd_backbone_dihedrals": { | |
| "GLU": 0.005504146929650461, | |
| "GLY": 0.004740207296879673, | |
| "TYR": 0.004468711229639745, | |
| "PRO": 0.005423994681953436, | |
| "THR": 0.003715255937971988, | |
| "ASP": 0.005000312658688067, | |
| "TRP": 0.0044006370526325726 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLU": 0.9498671891225249, | |
| "GLY": 0.9641720471446815, | |
| "TYR": 0.9443856173928653, | |
| "PRO": 0.9653875244571062, | |
| "THR": 0.925026937833649, | |
| "ASP": 0.945857515762625, | |
| "TRP": 0.9117811264282998 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLU": 0.0006138298148932107, | |
| "TYR": 0.004912199521804039, | |
| "PRO": 0.06345602151621757, | |
| "THR": 0.058606029268895764, | |
| "ASP": 0.005002573486948517, | |
| "TRP": 0.005265017002859919 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLU": 0.0, | |
| "GLY": 0.0, | |
| "TYR": 0.0, | |
| "PRO": 0.2, | |
| "THR": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.04 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLU": 0.9969237928907407, | |
| "TYR": 0.8839204230157615, | |
| "PRO": 0.7486884559612964, | |
| "THR": 0.6354875112216752, | |
| "ASP": 0.9716021556709385, | |
| "TRP": 1.0 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLU": 0.76, | |
| "TYR": 0.0, | |
| "PRO": 0.0, | |
| "THR": 0.0, | |
| "ASP": 0.28, | |
| "TRP": 0.12 | |
| }, | |
| "failed": false | |
| }, | |
| { | |
| "structure_name": "trp_cage_2jof_xray", | |
| "rmsd_backbone_dihedrals": { | |
| "GLN": 0.006014824453593568, | |
| "LEU": 0.006832047519987247, | |
| "GLY": 0.0033494105040495826, | |
| "LYS": 0.007994175777476124, | |
| "TYR": 0.006021990250475287, | |
| "PRO": 0.003505167211860026, | |
| "SER": 0.004076994823697086, | |
| "ARG": 0.004974370972979338, | |
| "ALA": 0.005421888353273598, | |
| "ASP": 0.005250059683911805, | |
| "TRP": 0.00632598713305261 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLN": 0.9482669507481959, | |
| "LEU": 0.9513306064442937, | |
| "GLY": 0.9384986992817622, | |
| "LYS": 0.9394304958125858, | |
| "TYR": 0.9433066569593918, | |
| "PRO": 0.9248938600854392, | |
| "SER": 0.9407676438135357, | |
| "ARG": 0.9357675987279607, | |
| "ALA": 0.9400846266934516, | |
| "ASP": 0.9490674072089949, | |
| "TRP": 0.9428122691524777 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLN": 0.0005712374098285669, | |
| "LEU": 0.007715984075697037, | |
| "LYS": 8.010380529598544e-05, | |
| "TYR": 0.004764662824830265, | |
| "PRO": 0.05958747071882366, | |
| "SER": 0.07201851613763412, | |
| "ARG": 8.007573320892423e-05, | |
| "ASP": 0.005554091811420389, | |
| "TRP": 0.006185287202529708 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLN": 0.0, | |
| "LEU": 0.0, | |
| "GLY": 0.04, | |
| "LYS": 0.0, | |
| "TYR": 0.0, | |
| "PRO": 0.03, | |
| "SER": 0.0, | |
| "ARG": 0.0, | |
| "ALA": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.0 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLN": 0.997067162167838, | |
| "LEU": 1.0, | |
| "LYS": 0.9989368670087331, | |
| "TYR": 1.0, | |
| "PRO": 0.6416590954523143, | |
| "SER": 1.0, | |
| "ARG": 1.0, | |
| "ASP": 1.0, | |
| "TRP": 0.9333110179856073 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLN": 0.04, | |
| "LEU": 0.0, | |
| "LYS": 0.16, | |
| "TYR": 1.0, | |
| "PRO": 0.0, | |
| "SER": 0.0, | |
| "ARG": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.0 | |
| }, | |
| "failed": false | |
| }, | |
| { | |
| "structure_name": "orexin_beta_1cq0_nmr", | |
| "rmsd_backbone_dihedrals": { | |
| "GLN": 0.004761148547322123, | |
| "LEU": 0.0039015020951401204, | |
| "GLY": 0.002890127122222947, | |
| "SER": 0.0033077545090564515, | |
| "PRO": 0.004099879764640305, | |
| "ILE": 0.005740749561999446, | |
| "ARG": 0.005421888353273598, | |
| "THR": 0.004141330697504323, | |
| "ALA": 0.004107218315126458, | |
| "HIS": 0.004870639248049082, | |
| "ASN": 0.004879485634153293 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLN": 0.9241264854659218, | |
| "LEU": 0.905331505697926, | |
| "GLY": 0.9086086648137851, | |
| "SER": 0.8934185556283982, | |
| "PRO": 0.9210896398459454, | |
| "ILE": 0.9512809075005733, | |
| "ARG": 0.9411874063913006, | |
| "THR": 0.927746596026864, | |
| "ALA": 0.9190946358407656, | |
| "HIS": 0.9453283653360873, | |
| "ASN": 0.9443856173928653 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLN": 0.0003720159719177674, | |
| "LEU": 0.004172132210211846, | |
| "SER": 0.03752332607858744, | |
| "PRO": 0.06673330003329173, | |
| "ILE": 0.005959865770300536, | |
| "ARG": 5.666703808239024e-05, | |
| "THR": 0.07385270626200655, | |
| "HIS": 0.004546408528550264, | |
| "ASN": 0.004552831631201505 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLN": 0.0, | |
| "LEU": 0.0, | |
| "GLY": 0.0, | |
| "SER": 0.02, | |
| "PRO": 0.02, | |
| "ILE": 0.0, | |
| "ARG": 0.0, | |
| "THR": 0.08, | |
| "ALA": 0.0, | |
| "HIS": 0.0, | |
| "ASN": 0.08 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLN": 0.994210517121062, | |
| "LEU": 0.9474434420150526, | |
| "SER": 0.5990132066295635, | |
| "PRO": 0.7561376673398484, | |
| "ILE": 1.0, | |
| "ARG": 0.9987682332037588, | |
| "THR": 1.0, | |
| "HIS": 1.0, | |
| "ASN": 1.0 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLN": 0.04, | |
| "LEU": 0.2, | |
| "SER": 0.0, | |
| "PRO": 0.0, | |
| "ILE": 0.0, | |
| "ARG": 0.02, | |
| "THR": 0.0, | |
| "HIS": 0.0, | |
| "ASN": 0.0 | |
| }, | |
| "failed": false | |
| } | |
| ], | |
| "exploded_systems": [], | |
| "rmsd_backbone_total": 0.005066505456595421, | |
| "hellinger_distance_backbone_total": 0.9374493411343334, | |
| "rmsd_sidechain_total": 0.015881302237470293, | |
| "hellinger_distance_sidechain_total": 0.9422691119523516, | |
| "outliers_ratio_backbone_total": 0.015416666666666667, | |
| "outliers_ratio_sidechain_total": 0.12642857142857142, | |
| "rmsd_backbone_dihedrals": { | |
| "GLU": 0.005504146929650461, | |
| "GLY": 0.003659914974384068, | |
| "TYR": 0.005245350740057516, | |
| "PRO": 0.004343013886151255, | |
| "THR": 0.0039282933177381555, | |
| "ASP": 0.005125186171299936, | |
| "TRP": 0.0053633120928425915, | |
| "GLN": 0.005387986500457846, | |
| "LEU": 0.005366774807563684, | |
| "LYS": 0.007994175777476124, | |
| "SER": 0.003692374666376769, | |
| "ARG": 0.005198129663126468, | |
| "ALA": 0.004764553334200028, | |
| "ILE": 0.005740749561999446, | |
| "HIS": 0.004870639248049082, | |
| "ASN": 0.004879485634153293 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLU": 0.9498671891225249, | |
| "GLY": 0.9370931370800762, | |
| "TYR": 0.9438461371761285, | |
| "PRO": 0.9371236747961635, | |
| "THR": 0.9263867669302566, | |
| "ASP": 0.9474624614858099, | |
| "TRP": 0.9272966977903887, | |
| "GLN": 0.9361967181070588, | |
| "LEU": 0.9283310560711098, | |
| "LYS": 0.9394304958125858, | |
| "SER": 0.917093099720967, | |
| "ARG": 0.9384775025596306, | |
| "ALA": 0.9295896312671086, | |
| "ILE": 0.9512809075005733, | |
| "HIS": 0.9453283653360873, | |
| "ASN": 0.9443856173928653 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLU": 0.0006138298148932107, | |
| "TYR": 0.004838431173317152, | |
| "PRO": 0.06325893075611098, | |
| "THR": 0.06622936776545116, | |
| "ASP": 0.005278332649184453, | |
| "TRP": 0.0057251521026948134, | |
| "GLN": 0.0004716266908731671, | |
| "LEU": 0.005944058142954441, | |
| "LYS": 8.010380529598544e-05, | |
| "SER": 0.05477092110811078, | |
| "ARG": 6.837138564565724e-05, | |
| "ILE": 0.005959865770300536, | |
| "HIS": 0.004546408528550264, | |
| "ASN": 0.004552831631201505 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLU": 0.9969237928907407, | |
| "TYR": 0.9419602115078807, | |
| "PRO": 0.7154950729178197, | |
| "THR": 0.8177437556108376, | |
| "ASP": 0.9858010778354693, | |
| "TRP": 0.9666555089928037, | |
| "GLN": 0.99563883964445, | |
| "LEU": 0.9737217210075263, | |
| "LYS": 0.9989368670087331, | |
| "SER": 0.7995066033147817, | |
| "ARG": 0.9993841166018794, | |
| "ILE": 1.0, | |
| "HIS": 1.0, | |
| "ASN": 1.0 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLU": 0.0, | |
| "GLY": 0.013333333333333334, | |
| "TYR": 0.0, | |
| "PRO": 0.08333333333333333, | |
| "THR": 0.04, | |
| "ASP": 0.0, | |
| "TRP": 0.02, | |
| "GLN": 0.0, | |
| "LEU": 0.0, | |
| "LYS": 0.0, | |
| "SER": 0.01, | |
| "ARG": 0.0, | |
| "ALA": 0.0, | |
| "ILE": 0.0, | |
| "HIS": 0.0, | |
| "ASN": 0.08 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLU": 0.76, | |
| "TYR": 0.5, | |
| "PRO": 0.0, | |
| "THR": 0.0, | |
| "ASP": 0.14, | |
| "TRP": 0.06, | |
| "GLN": 0.04, | |
| "LEU": 0.1, | |
| "LYS": 0.16, | |
| "SER": 0.0, | |
| "ARG": 0.01, | |
| "ILE": 0.0, | |
| "HIS": 0.0, | |
| "ASN": 0.0 | |
| } | |
| } |