TABLE 3.

Various average properties from the GpA simulations

							Helix-to-helix interaction energies, kcal/mol¶
	hmemb Å	γ, kcal/(mol · Å2)	H-bond,* %	Tilt angle,† degree	Crossing angle,‡ degree	RMSD,§ Å	𝒲	Uvdw	𝒲elec	ΔGnp
Dimer
D1	25	0.04	94 ± 5	25.9 ± 5.0	−48.3 ± 3.4	1.18	−56.4 ± 5.0	−49.1 ± 3.3	−3.0 ± 2.7	−4.2 ± 1.1
			93 ± 7	24.2 ± 5.0
D2	29	0.04	92 ± 8	21.8 ± 3.7	−42.5 ± 2.5	1.09	−56.9 ± 3.4	−52.1 ± 3.1	−2.6 ± 1.3	−2.2 ± 0.6
			90 ± 9	21.6 ± 3.9
D3	29	0.03	92 ± 7	22.8 ± 3.4	−41.6 ± 2.6	1.09	−56.0 ± 3.5	−51.8 ± 3.1	−2.6 ± 1.0	−1.5 ± 0.4
			89 ± 14	19.6 ± 3.3
D4	31	0.04	92 ± 6	20.7 ± 3.1	−40.0 ± 2.5	0.99	−55.0 ± 3.5	−51.3 ± 3.2	−2.3 ± 1.2	−1.3 ± 0.5
			89 ± 11	20.2 ± 3.2
Monomer
M1	25	0.04	59 ± 38	30.9 ± 4.0	–	2.31	–	–	–	–
M2	29	0.04	86 ± 9	18.8 ± 5.5	–	0.92	–	–	–	–
M3	29	0.03	90 ± 9	14.8 ± 6.1	–	0.92	–	–	–	–
M4	31	0.04	90 ± 10	11.3 ± 5.0	–	0.96	–	–	–	–

The average and fluctuations of the GpA simulations were calculated from 2.6-ns trajectories (after 0.6 ns) for each run.

^*The average hydrogen-bond frequency was taken from residues i = 74 to i = 90. The definition of a H-bond is the same as used in Fig. 5 B. In the case of the dimer simulations, the values are given separately for each monomer.

^†The tilt angle is defined by the angle between the membrane interface and the principal axis of the backbone heavy atoms of Leu75 to Ile91. In the case of the dimer simulations, the values are given separately for each monomer.

^‡The crossing angle is measured by the angle between two principal axes defined by the backbone heavy atoms of each monomer from Leu75 to Ile91. The negative sign means that it forms a right-handed dimer.

^§The root mean-square deviation (RMSD) of the backbone atoms of the transmembrane domain (Leu75–Ile91) relative to one of the solution NMR structures (PDB code: 1AFO).

^¶The helix-to-helix interaction energies were calculated by where x is 1, 2, 3, and 4. All the energy terms are defined as in Tables 1 and 2.