Table 1.

AppA BLUF hydrogen bonding patterns as displayed in Obanayama et al. (2008), Götze et al. (2012), and Meier et al. (2012).

Reference and year	Hydrogen bonding ratio/%
	Tyr21(OH)–Gln63(O)		Gln63(NH)–FMN(O4)		Gln63(NH)–FMN(N5)
	Trp-in	Trp-out	Trp-in	Trp-out	Trp-in	Trp-out
Obanayama et al., 2008	80.0	62.7	33.8	10.0	16.1	28.0
Meier et al., 2012a	0.0/0.0	4.5/92.8	81.4/45.2	50.4/76.9	44.7/56.4	53.1/17.8
Götze et al., 2012b	25.0 ± 31.3	85.6 ± 6.2	5.0 ± 5.3	0.7 ± 0.6	1.2 ± 1.1	2.2 ± 1.2
	Asn45(NH)–FMN(O4)		FMN(N3H)–Asn45(O)		Gln63(NH)–Tyr21(O)		Trp104(NH)–Gln63(O)
	Trp-in	Trp-out	Trp-in	Trp-out	Trp-in	Trp-out	Trp-in	Trp-out
Meier et al., 2012a	84.7/94.0	2.0/15.8	86.6/86.8	77.5/94.1	93.0/99.2	0.1/0.0	54.0/90.1	0.0/0.0
Götze et al., 2012b	21.7 ± 6.7	16.1 ± 7.7	27.4 ± 7.7	34.9 ± 11.8	3.2 ± 7.9	0.0 ± 0.0	12.4 ± 20.2	0.0 ± 0.0

Hydrogen bond criteria, model construction and computational methodology may differ.

^aTwo force fields (Gromos45A4/Gromos53A6) were used.

^bStandard deviations from eight trajectories per model.