The substrate translocation pathway from the S1 site to the S2 site.

aas in Table 1.
bFor SMD calculations, percentages were defined as the number of frames during which substrate sees a residue/(Frame No. when it last sees that residue - Frame No. when it first sees that residue); both the SMD and MD equilibrations were included for the calculation. The maximum percentages from individual SMD or MD simulations are reported.