Table 2.

LM analysis of the TPS ensembles sampled in three TPS simulations. The minimal improvement of likelihood required to accept an additional order parameter in the RC is indicated for each analysis as δL _min. All distances are given in nm.

n	ln L	reaction coordinate
pB′ - Iα transition δLmin = 4.17
1	−2117	3.89–29.10 × rmsdα
2	−2098	3.88–26.35 × rmsdα - 0.19 × nwY42
3	−2085	5.11–16.81 × rmsdα - 4.68 × dhb2 - 2.55 × dPA*
Uα - SE transition δLmin = 3.06
1	−280	-2.03 + 2.70 × dXE*
2	−277	-3.94 + 2.88 × dXE + 1.50 × dEK
3	−275	-4.00 + 2.81 × dXE + 1.55 × dEK + 0.40 × cos(ϕ45)
Uα - SX transition δLmin = 3.33
1	−396	-6.40 + 6.92 × dXYcom
2	−388	-5.92 + 4.25 × dXYcom + 3.01 × dXE
3	−383	-5.05 + 5.02 × dXYcom - 2.51 × dXEcom + 4.30 × dXE*

^*RC used to model the committor.