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Population shift during the simulations. The distribution histograms are in natural log scales for the time frames of 0–0.1 μs, 0.1–0.2 μs, 0.2–0.5 μs, and 0.5–1.0 μs. The Cα-RMSD of the two segments A (residues 2–20) and B (residues 13–31) are used as reaction coordinates. As simulation progressed, the population shifted to semi-folded and folded states and the overall conformational space also shrunk.
