Figure 4.

(a) Two states were defined based on Ile60ψ variation (Figure S16a) in 100 ps MD simulation, State 0 (Figure S16b) with Ile60ψ < 125° and State 1 (Figure S16c) with Ile60ψ > 125°. State 0 is more dominant before (pink) 50 ps and State 1 after (green) 50 ps. The histograms of the residence times for Ile60ψ staying in State 0 (d, e) or State 1 (b, c) before (b, d, pink) and after (c, e green) 50 ps were fit with a single exponential function (black dash line). For the first 50 ps trajectory, the residence time is 0.89 ± 0.18 ps for State 0 and 0.34 ± 0.05 ps for State 1. After 50 ps, the residence time is 0.23 ± 0.02 ps for State 0. The residence time for State 1 is longer than what can be identified through this trajecotry.