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The initial effective free energy starts at -954 kcal/mol. The first transient plateau appears between 500 ps and 1 ns, and the averaged effective free energy in this period is -1004 kcal/mol.
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We performed the cluster analysis using the Charmm program version c28bl. In the cluster analysis using angle data, we set the cluster group radius and max error equal to 20 and 0.001.
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