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Calculated ΔΔG (in kcal/mol) for the alanine mutation of residue 15 to 27 of secretin compared to the experimental ΔΔG. The computational ΔΔG is given for the fixed backbone simulation while the experimental ΔΔG was obtained from ΔΔG = RT ln (KiAla/KiSec), where R is the gas constant and T is the temperature.
