TABLE 2.

Equilibration procedure

Step	Length	Type*	Frozen groups	Restrained groups
1	1000 steps	SD	Protein, lipids	–
2	500 ps	NVT	Protein, lipids	–
3	1000 steps	SD	Protein	–
4	500 ps	NVT	Protein	–
5	1000 steps	SD	Protein backbone	–
6	500 ps	NVT	Protein backbone	–
7	500 ps	NPT	–	Protein backbone

^*SD refers to steepest descents energy minimization. NVT refers to simulations in the NVT ensemble at 300 K using Berendsen algorithm and a coupling constant τ_T = 0.1 ps. NPT refers to simulations in the NPT ensemble at 300 K, and 1 bar using a coupling constant τ_P = 2 ps and a compressibility of 4.5 × 10⁵ bar⁻¹ in all box directions.