Table 4.

Interaction energies (in kcal/mol) of Tyr21 and Ser41 with the rest of the investigated BLUF model.

Geometry	EI(Tyr21)			EI(Ser41)
	w/D3BJ	w/o D3BJ	ΔE	w/D3BJ	w/o D3BJ	ΔE
A w/D3BJ	−7.16	−2.68	−4.48	−9.09	−4.26	−4.83
A w/o D3BJ	−7.09	−2.82	−4.27	−8.65	−4.19	−4.46
J w/D3BJ	−15.03	−10.09	−4.94	−5.21	−0.88	−4.33
J w/o D3BJ	−15.10	−10.25	−4.85	−5.36	−1.12	−4.24

A-values are based on the Anderson et al crystal structure (PDB ID 1YRX; Anderson et al., 2005) and J-values on the structure of Jung et al. (2006; PDB ID 2IYG). D3BJ indicates the presence or absence of the dispersion correction in the CAM-B3LYP calculations.