“Fluctuograms” Reveal the Intermittent Intra-Protein Communication in Subtilisin Carlsberg and Correlate Mechanical Coupling with Co-Evolution
Figure 3
Changes in the local conformation and mechanical coupling of each residue in subtilisin between neighboring time windows.
(a) Conformational changes in the Ca2+-bound simulation. (b) Conformational changes in the apo simulation. The change in inter-site distance in Å between two neighboring time windows, and t, is
and the local conformational change of residue I is defined as
. Variation in the mechanical coupling of each residue between neighboring time windows for (c) the Ca2+ simulation and (d) the apo simulation. Mechanical coupling variation of residue I between two neighboring time windows,
and t, is defined as
.
is the number of ij pairs associate with residue I and with at least one of
or
has positive value. The time window
for calculating
and
is 4 ns.