Table 1.

Rate constants in the kinetic simulations of wildtype and F434Y for the conformer exchange.

Parameter		WT (A)	F434Y (B)
MD simulation conformer time constants*	k I→II	(2400 ps)−1	(950 ps) −1
	k II→I	(900 ps) −1	(2400 ps) −1
MD simulation conformer occupancies	conformer I	74.5%	28.8%
	conformer II	25.5%	71.1%
conformer time constants	k I→II	(1200 ps) −1	(1100 ps) −1
	k II→I	(900 ps) −1	(1875 ps) −1
conformer Occupancies	conformer I	57 %	37 %
	conformer II	43 %	63 %
S2→S1 time constants	Ikvib,IC	(1 ps) −1	(0.3 ps) −1
	IIkvib,IC	(0.5 ps) −1	(0.3 ps) −1
radiative time constants	Ikrad	(17 ns) −1	(17 ns) −1
	IIkrad	(17 ns) −1	(17 ns) −1
IC time constants	IkIC	(20 ns) −1	(1.68 ns) −1
	IIkIC	(21 ns) −1	(2.15 ns) −1
ISC time constants	IkISC	(1.5 ns) −1	(1.5 ns) −1
	IIk,ISC	(3.0 ns) −1	(3.0 ns) −1
triplet quantum yield, φ	φI,ISC	87%	41%
S-FMN distances	conformer I S-FMN mean distance	3.74 Å	3.80 Å
	conformer II S-FMN mean distance	4.54 Å	4.84 Å

^*Estimated conformer equilibration time constants are underestimated by 30% to 90% due to the use of a Langevin thermostat (shaded parameters).