Fig. 4.

(A) KMC-predicted probability of falling to the folded state M₁ before reaching the intermediate state M₁₃ starting from the Nth cluster. (B) Three structures (M₁₀, M₂₀, and M₃₁ in gray) of the transition states between the folded (red) and the intermediate (brown) states obtained from A. (C) KMC-predicted probability of falling to the trapped states M₂ and M₄ before reaching the intermediate state M₁₃ starting from the Nth cluster. (D) Two structures (M₃₇ and M₄₇ in gray) of the transition states between the trapped (orange and blue) and intermediate (brown) states obtained from C. Because the kinetic cluster-based network can only give the clusters close to the transition states, we use the probability regime of (0.35, 0.65) and (0.45, 0.55) between the two dashed blue lines in A and C, respectively, to identify the transition state (TS).