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Comparison of clusters with a minimum of three member conformations for simulations S1, S2, S3, and S4. The RMSD between the average conformation of each cluster and a reference structure (the equilibrated structure of the prior MD simulation carried out on IN T66I/M154I by Barreca et al., 2003) has been calculated; these RMSD values within each single cluster have been compared by calculating their standard deviation.
