Table 2. Properties,^a Partial Charges,^b, Energetics,^c and Root Sum Squared (RSS) Errors in Charge and Energy of New Models 4A and 4B alongside Model 4 As Determined by Agreement with the Largest Model 10.

	region property					R charge			TS charge			P charge			energetics (kcal/mol)		RSS error
M	no. residues	no. atoms	no. links	closest	n < 8	SAM	CAT	Mg	SAM	CAT	Mg	SAM	CAT	Mg	Ea	ΔErxn	charge	energy
4A	11	214	16	6.4	5	0.22	–0.67	0.31	–0.01	–0.33	0.32	–0.62	0.09	0.35	15.2	–9.7	0.3	1.6
4	13	268	20	6.7	7	0.34	–0.64	0.69	0.09	–0.21	0.67	–0.76	0.22	0.53	18.9	–4.6	0.7	7.2
4B	16	296	18	6.6	5	0.38	–0.77	0.31	0.13	–0.41	0.29	–0.44	0.10	0.34	16.2	–10.8	0.0	0.4
10	56	940	28	10	0	0.38	–0.76	0.30	0.12	–0.38	0.29	–0.42	0.07	0.34	15.9	–11.2	0.0	0.0

^aNumber of residues, number of QM atoms, number of link atoms, closest link atom (in Å), and number of link atoms, n, within 8 Å.

^bFor reactant R, transition state TS, and product P, SAM, CAT, and Mg.

^cActivation energy E_a and reaction energy ΔE_rxn.