Table 3. Residue-wise van der Waals interaction energies between KLK7 and the bound peptide. Average and standard deviation in brackets are given for van der Waals interactions extracted from the applied force field. Ala-1 and Phe-4 lose van der Waals interactions by switching the binding mode between 2.0 and 3.0 μs, while especially Pro-3 gains additional van der Waals interactions.

EvdW/kcal/mol	Ala-1	Ala-2	Pro-3	Phe-4
0.0–2.0 μs	−6.4 (1.0)	−5.5 (1.2)	−8.7 (0.9)	−18.5 (2.3)
3.0–10.0 μs	−2.4 (1.8)	−6.2 (1.4)	−10.0 (2.3)	−15.5 (2.5)
Difference	+4.0	−0.7	−1.3	+3.0