Fig. 7. Comparison of 2N0A and ; 6XYQ Site 2 structures. (Top left) Overlay of aligned ; 2N0A and ; 6XYQ Site 2 coordinates with ; 6XYQ cryo-EM density map. (Top right) Overlay of ; 2N0A (upper) or ; 6XYQ (lower) Site 2 coordinates with ; 6XYQ cryo-EM density map. (Bottom) Correlation between experimental ΔΔG (kcal mol^–1) values and simulated ΔΔG values (kcal mol^–1) computed from PyRosetta TLS values as described in ESI† for simulation of the ; 2N0A (left) and ; 6XYQ (right) structures. Compound numbers are shown next to points.