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Graphical representation of the optimized structures of cFEE in a polarizable continuum mimicking methanol. The structures having (A) a left-handed and (B) a right-handed disulfide bridge. The locations of the type-II′ β-turn and disulfide bridge are noted. Intramolecular H-bonds are drawn in green broken lines, and their lengths (in Å) are reported. The energy difference between the two structures (ΔE in kcal/mol) is mentioned. Theoretical level: DFT/B3LYP/6-31G(d).
