TABLE 3.

Interaction energies

Model	Ea	Er	Reactants	Transition state	Products
EInter R—AS	4.9	6.4	7.015387E+02	7.064684E+02	7.079427E+02
EInter (R:AS)—S	0.3	−0.9	−2.316046E+02	−2.313179E+02	−2.325015E+02
EInter Total	5.2	5.5	4.699341E+02	4.751505E+02	4.754412E+02

These interaction energies are between the reactive region and the active site region (E^Inter R—AS), between the reactive and active site regions, and the surrounding region (E^Inter(R:AS)—S). The contributions for the activation energies (E_a) and reaction energies (E_r) are also shown; all values in kcal/mol.