Coupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand Specificity
A) Boxplot of distributions of profile similarity values between natural and designed sequences for each of the 158 positions in 8 co-factor binding sites. Whiskers denote minimum and maximum, top and bottom of the box indicate 75th and 25th percentile, respectively, and the bold line shows the median. B) Scatterplot comparing profile similarity for each position in sequences designed with fixed backbone and coupled moves methods. y = x is shown as a dashed red line. Data points above the diagonal indicate improved predictions using the coupled moves method.