. Author manuscript; available in PMC: 2018 Apr 20.

Published in final edited form as: J Phys Chem B. 2017 Mar 2;121(15):3747–3756. doi: 10.1021/acs.jpcb.6b10732

Table 1.

The unit quaternion q˚ and the corresponding axis-angle estimates obtained by solving the absolute orientation problem for the Principal Axes computed for the domains (SSU Head, SSU Body, Full SSU and the reference SSU) in the two states A and B.

Domain	q˚ = (q_w, q_x, q_y, q_z)
SSU Head	q˚_head	0.989429	−0.007936	−0.100939	0.103817
SSU Body	q˚_body	0.992263	−0.091447	−0.073468	0.040654
SSU	q˚_SSU	0.996006	−0.085232	−0.007273	0.025572
SSU Ref	q˚_{SSU_ref}	0.995708	−0.089049	−0.005387	0.024636
	ê = (e_x, e_y, e_z)				θ (degree)
SSU Head	ê_head	−0.054727	−0.696057	0.715898	16.68
SSU Body	ê_body	−0.736592	−0.591778	0.327462	14.26
SSU	ê_SSU	−0.954637	−0.081456	0.286415	10.24
SSU Ref	ê_{SSU_ref}	−0.962162	−0.058203	0.266189	10.62