Table 2.

Hydrogen bonds between protein side chains and E14, reported as a percentage of the total simulation time the hydrogen bonds existed

		Hydrogen bond propensity
E14 chain	E14 partner	Apo	TPP bound	${\text{H}}_{\text{A}}^{+}{\text{H}}_{\text{B}}^{+}$	${\text{H}}_{\text{A}}^{+}$	${\text{H}}_{\text{B}}^{+}$
A	${\mathrm{T}\mathrm{18}}^{\text{A}}$	63.2	65.8	75.2	60.4	63.5
	${\mathrm{Y}\mathrm{40}}^{\text{A}}$	14.5	10.9	0.7	1.5	7.5
	${\mathrm{S}\mathrm{43}}^{\text{A}}$	5.4	10.7	—	0.4	1.5
	${\mathrm{W}\mathrm{63}}^{\text{A}}$	32.8	13.8	38.6	41.0	57.1
	${\mathrm{Y}\mathrm{60}}^{\text{B}}$	8.6	0.1	10.3	3.5	32.2
B	${\mathrm{Y}\mathrm{60}}^{\text{A}}$	—	11.7	15.9	0.1	0.1
	${\mathrm{R}\mathrm{106}}^{\text{A}}$	6.1	27.2	—	0.2	0.3
	${\mathrm{T}\mathrm{18}}^{\text{B}}$	57.8	58.7	71.4	60.1	54.2
	${\mathrm{Y}\mathrm{40}}^{\text{B}}$	6.8	9.2	0.2	9.4	1.5
	${\mathrm{S}\mathrm{43}}^{\text{B}}$	22.1	16.2	—	9.0	1.4
	${\mathrm{W}\mathrm{63}}^{\text{B}}$	15.9	8.7	71.7	44.2	51.0

The results are grouped according to which pair of monomers is involved in the interaction. Note that unlike SI Appendix, Table S1, donor and acceptor interactions to E14 are aggregated here into a single element.