Table 2.

The MM-GBSA per residue decomposition energies (kcal mol⁻¹)^a for the interaction between CPT and the X₊₁ base at the cleavage site

Decomp. En.	CPT_TG	CPT_TA	CPT_TC	CPT_TT
ΔEelec	−2.9	−1.5	−0.9	−1.8
ΔEvdw	−7.8	−6.9	−5.6	−5.7
ΔGGB	2.2	2.4	1.2	1.5
ΔGnon-polar	−0.6	−0.6	−0.5	−0.4
Electrostb	−0.7	0.9	0.3	−0.3
Non-polarc	−8.4	−7.5	−6.1	−6.1
ΔGtot	−9.1	−6.6	−5.8	−6.4

^aThe major favorable contributor is highlighted in bold.

^bElectrost = ΔE_elec + ΔG_GB.

^cNon-polar = ΔE_vdw + ΔG_non-polar.