Table 2. Predicted Properties of Four Compactin Designs^a.

design	P450pra	PD0001	PD0060	PD0175	PD0254
residues at positions 76, 80, 95, 179, 180, 182, 286, 388	FPTMVVTA	FAVMVVVA	FAFMTVNA	VAWMVVMA	FFVGMTWG
Rosetta energy score	132.6	132.6	130.9	132.2	128.2
Yasara-predicted binding energy (kcal/mol)	9.5	9.5	10.3	10.3	10.4
predicted dissociation constant (μM)	110	110	28.9	27.9	23.8

^aThe four designs represent low-energy sequences with conformations selected by docking simulations with Rosetta, optimized for pravastatin production.