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Free energy (kcal/mol) of the /HAGPIA/ peptide in solution as a function of the dihedral angles ζ and ψ (in degrees, showed in the inset). The plot is divided in transition and minima regions, with representative structures (center of the lower free energy cluster within each minima and TS region) for each region explicitly shown (See Text S1 for details), along with water molecules within a shell of 2 Å (red spheres).
