TABLE 5.

MM-GBSA binding energies of arginine or lysine and their main contributions in wild-type Can1 and variants taking two different rotamers for each mutated residue

	Total	Coulomb term	Hydrogen term	Solvation term	Van der Waals term
	kcal/mol	kcal/mol	kcal/mol	kcal/mol	kcal/mol
Arginine binding
Wild type	−79.1	3.3	−5.5	−27.1	−32.0
S176N	−69.9	−7.8	−4.8	−14.9	−30.8
S176N	−65.9	3.3	−3.1	−19.0	−25.4
T456S	−77.1	2.2	−5.2	−24.6	−31.3
T456S	−76.3	0.9	−4.8	−21.7	−32.3
S176N/T456S	−61.3	7.8	−2.1	−25.8	−32.4
S176N/T456S	−64.9	−1.7	−2.2	−18.5	−33.9
S176N/T456S	−60.3	8.7	−2.1	−26.0	−32.1
S176N/T456S	−61.2	1.3	−2.0	−17.6	−34.0
Lysine binding
Wild type	−45.7	−10.8	−1.8	15.1	−31.1
S176N	−45.6	−11.3	−1.9	16.3	−31.7
S176N	−45.0	−5.4	−1.8	10.5	−31.1
T456S	−45.2	−7.9	−1.8	12.8	−31.4
T456S	−42.7	−5.1	−1.6	12.7	−31.8
T456S-wat	−45.1	−12.9	−2.0	15.9	−29.3
T456S-wat	−46.1	−13.4	−2.0	15.2	−29.2
T456S-wat	−44.4	−13.4	−2.0	16.5	−28.8
S176N/T456S	−46.1	−10.4	−1.8	14.4	−31.4
S176N/T456S	−44.5	−5.2	−1.9	10.2	−30.7
S176N/T456S	−44.8	−8.4	−1.7	13.8	−31.7
S176N/T456S	−44.3	−3.0	−1.8	8.5	−31.1