Table 1.

Summary of structures tested and quality scores for the models deriveda

ModelTemplateMolpdf scoreDOPE score%IDQMEAN (all)QMEAN (no signal)
CYP51AJUS754.11322−56,059.0703141.340.6620.801
CYP51AEAE4,125.88184−54,123.1992229.970.5840.584
G54RJUS2,959.02418−50,929.87541.1240.6250.731
G448SJUS1,281.91821−50,139.0156341.1240.7020.837
M220IJUS1,733.19971−50,897.0078141.1240.6330.798
M220VJUS9,602.02637−49,395.4609441.3480.5590.659
M220WJUS1,467.80127−50,351.3164141.1240.6090.715
M220KJUS1,374.15918−50,486.3005941.3480.6570.746
M220RJUS831.92627−49,997.2968841.1240.640.781
L98HJUS784.87683−49,235.5583941.3480.6760.827
  • a Values are for the Af293 structures. Note that molecular probability density function (PDF) energy (Molpdf) and DOPE scores serve as internal quality metrics and are not externally comparable. QMEAN scores were calculated for full-length models (all) and models lacking the predicted 24-amino-acid secretion/ER retention signal (no signal). %ID, percent identity.