Figure 6.

Three alternative conformations of the Val111 χ1 angle in the ligand-free MSM collapse to mostly trans population in the presence of the ligand, in agreement with the dominant pose seen crystallographically. The top row of plots is histograms of the χ1 torsion across the frames sampled from the MSM states, weighted using the ligand-free MSM equilibrium probabilities. The second row displays the same data, but weighted by the benzene-saturated equilibrium probabilities. Each column represents the results from one fully independent replica.