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Cα RMSD vs. the total energy, computed by Eq. 1 using the SRFOPT solvation model, for each of the accepted conformations obtained during runs 1 and 2. The scatter plot does not include those conformations obtained after the crosscheck (run 5). The lowest-energy identified in the figure belongs to the lowest-energy structure (–720.7 kcal/mol) identified in all the runs carried out with the SRFOPT model, namely, runs 1, 2, and 5.
