TABLE 2.

Various average properties of the M2-TMP simulations

						Energy changes, kcal/ mol§
	hmemb, Å	γ, kcal/(mol · Å2)	H-bond,* %	RMSD,† Å	Tilt angle,‡ degree	Δ𝒲	ΔUint	ΔUvdw	Δ𝒲eelac	ΔΔGnp
S1	25.0	0.04	89 ± 10	0.29	43.1 ± 3.3	−26.2	−1.6	−0.2	−8.7	−15.7
S2	27.0	0.04	91 ± 6	0.24	36.3 ± 3.8	−24.4	−1.0	−0.6	−10.4	−12.4
S3	29.0	0.04	92 ± 7	0.29	28.5 ± 5.1	−23.3	−0.8	+1.5	−16.3	−7.5
S4	31.0	0.04	89 ± 9	0.30	22.5 ± 4.9	−25.0	−2.5	−2.2	−15.4	−4.8
S5	25.0	0.03	89 ± 13	0.31	34.8 ± 5.5	−17.8	−1.4	+0.1	−7.8	−8.7

^*The average was taken from residue i = 24 to i = 42 in Fig. 5 B.

^†The root mean-square deviation (RMSD) of the backbone atoms of the transmembrane domain (Leu26–Leu43) relative to the NMR average structure (PDB code: 1MP6). The MD average structures were calculated from 2.4-ns trajectories (after 1.1 ns) for each run.

^‡The average was taken after 1.1 ns (see Fig. 5 D).

^§The energy change of each term was calculated by subtracting averages in equilibration runs with restraints (0.3 ns) from averages in production runs without restraints (3.2 ns). All the energy terms are defined in Table 1 except 𝒲_elec, which is the sum of U_Coul and ΔG_elec.