Table 1.

Initial conditions used for simulations.

Identifier	Length (ns)	PDB rotation		Euler Angles
		Tilt	Twist	Tilt	Twist
tachx270*	12 (18*)	90°	270°	100°	65°
tachx0*	4.8 (18*)	90°	0°	110°	−32°
tachx180*	12	90°	180°	76°	28°
tachx315*	12	90°	315°	119°	21°
tachx235*	6 (18*)	90°	235°	109°	42°
tachx90	2	90°	90°	77°	−75°

PDB rotation indicates the angles used to rotate the entire peptide molecule from coordinates in the PDB file (based on the backbone atoms in all 17 residues). Angles are also listed in a convention consistent with SFG analysis, determined based only on the 6 residues in the β-sheet portion of the peptide. The angles determined via these two methods differ because the sheet is not perfectly aligned with the plane of the peptide.

Simulation identifiers marked with an asterisk were also performed a second time with disulfide bonds removed.