Table V.

Calculated Relative Binding Free Energies Between BPTI and Trypsin Variants

	Binding energy (kcal/mol)
	WT	Y39A	Y39F
Complex	−5554.41	−5524.57	−5529.65
Enzyme	−3699.20	−3683.54	−3670.86
BPTI	−1670.29	−1670.29	−1670.29
ΔG	−184.92	−170.74	−188.50
ΔΔGY39→X	0 (X = Y39)	14.18 (X = A39)	−3.58 (X = F39)