. Author manuscript; available in PMC: 2017 Aug 11.

Published in final edited form as: Biochem Biophys Res Commun. 2016 Jan 30;471(1):103–108. doi: 10.1016/j.bbrc.2016.01.172

Table 3.

HADDOCK statistics for SPINK6-KLK4 models grouped with two distinct conformations of the Arg19 side chain. E_vdw is Van der Waals energy, E_elec is electrostatic energy, and BSA is Buried Surface Area.

	Arg_19 (conserved mode)	Arg_19 (alternate mode)
E_vdw [kJ mol^-1]	-325.1 ± 13.4	-282.0 ± 14.2
E_elec [kJ mol^-1]	-725.9 ± 77.0	-979.1 ± 231.4
BSA [Å²]	1948 ± 53	1861 ± 57
HADDOCK score [a.u.]	-113.2 ± 3.7	-114.9 ± 6.2