Biophysical Journal-Biophysical Letters

Supplementary Material

L01

Biophysical Journal-Biophysical Letters

Biophysical Journal-Biophysical Letters

Method / Translation / Rotation / External / Decoupled
Hist / -18.6(0.02) / -8.2(0.02) / -26.9(0.03) / -31.6(0.20)
QH / -18.2(0.09) / -7.9(0.08) / -26.1(0.15) / -31.1(0.16)
sGF / -17.7(0.02) / -7.5(0.03) / -25.2(0.05) / -31.0(0.29)
dGF / -18.3(0.51) / -7.5(0.30) / -26.3(0.57) / -31.5(0.69)

TABLE 2 External Entropy Changes (cal/mol K), Fas2 as alignment molecule. Decoupled entropies denote values obtained from a 6x6 covariance matrix.Error values, enclosed in parentheses, are the standard deviation of 500 entropies calculations from 500 randomly selected snapshots.

FIGURE 3 Snapshot Projections in Translational Principal Component Space. Red corresponds to the most significant eigenvector, green is the second most important, and blue is the least important.

FIGURE 4 Snapshot Projections in Rotational Principal Component Space. Red corresponds to the most significant eigenvector, green is the second most important, and blue is the least important.

FIGURE 5 Snapshot Projections in External Mode Principal Component Space. Red corresponds to the most significant eigenvector, green is the second most important, and blue is the third most important. Remaining components are not shown.

FIGURE 6 Probability Distributions of External Degrees of Freedom, AChE as alignment molecule. Black dots signify the histogram-derived probabilities; the dashed blue line is the QH distribution; the green line is sGF; the red line is dGF.

FIGURE 7 Probability Distributions of Translational and Rotational Degrees of Freedom, Fas2 as alignment molecule. Black dots signify the histogram-derived probabilities; the dashed blue line is the QH distribution; the green line is sGF; the red line is dGF. Translation units are Å and rotational units are radians.

FIGURE 8 Probability Distributions of External Degrees of Freedom, Fas2 as alignment molecule. Black dots signify the histogram-derived probabilities; the dashed blue line is the QH distribution; the green line is sGF; the red line is dGF.

L01

Biophysical Journal-Biophysical Letters