Comparison of fixed backbone and coupled moves methods on predicting specificity altering mutations.

Dashes denote cases where the known mutation was not enriched in the predicted sequences using non-native substrate/substrate analogs and therefore not predicted to be a specificity altering mutation. “# of Designed Positions” refers to the number positions that were allowed to mutate in the simulation. “Percentile” refers to the percentile of the known mutation relative to all other predicted mutations when sorted in descending order of their percent enrichment. “Rank” refers to the index of the known mutation in this sorted list. The number of correctly predicted mutations is significantly greater with the coupled moves method than with fixed backbone design (p Comparison of fixed backbone and coupled moves methods on predicting specificity altering mutations.