TABLE 2.

RMSD values within separate simulations

System	No. of frames	RMSD, backbone (Å)	RMSD, all heavy atoms (Å)	RMSD to NMR, all heavy atoms (Å)*	RMSD to NMR, backbone (Å)*
NMR†	10	0.41 ± 0.13	1.94 ± 0.48	—	—
2:128‡	40	0.57 ± 0.057	2.98 ± 0.22	2.25	0.45
2:128§	160	0.57 ± 0.051	2.53 ± 0.40	1.97	0.44
12:128‡	96	0.60 ± 0.21	2.86 ± 0.62	2.00	0.43
12:128§	168	0.55 ± 0.21	2.83 ± 0.65	2.12	0.44

^*The RMSD to NMR refers to the deviation of average structures relative to the average NMR structure in DPC micelles, as shown in Fig. 4.

^†NMR structure bound to DPC micelle.

^‡NMR-derived restraints used during the simulation.

^§Restraint-free simulation.