TABLE 4.

Energy and free energy averages for the loop and water obtained from the samples (n_s=600) of the free and bound microstates at T=300 K^a

	Ēloop(m)	Ēwater (m)	Ētotal (m)	${\overline{F}}_{\text{water}}^{\text{TI}}(m)$
Free	−108.3 ± 2	−1021.9 ± 2	−1130.8 ± 0.5	31.2 ± 0.5
Bound	−106.6 ± 0.7	−1016.5 ± 1.5	−1123.0 ± 1.5	35.5 ± 0.4
Free-Bound	ΔEloop	ΔEwater	ΔEtotal	ΔFwater
	−1.7 ± 0.9	−5.4 ± 2.5	−7.2 ± 1.2	−4.4 ± 0.7

^aĒ_loop(m) (eq 25) is the loop-loop and loop-template average energy for microstate m, Ē_water(m) (eq 30) is the water-water, water-loop, and water-template average energy for m where Ē _total (m) is their sum. ${\overline{F}}_{\text{water}}^{\text{TI}}(m)$ (eq 28) is the average free energy of water for fixed loop structures. The corresponding differences are ΔE_loop (eq 26), ΔE_water (eq 31), ΔE_total (eq 32), and ΔF_total (eq 33). All results are in kcal/mol, where ${\overline{F}}_{\text{water}}^{\text{TI}}(m)$ is defined up to an additive constant which is the same for both microstates.