Fig. 3.

The radial distribution function (RDF) of water around side-chain atoms of core residues. (A) The sequence and location of Thr59. (B, Left) RDFs around Thr59 and Ile66 in ${\mathrm{E}}_{\mathrm{A}}$, ${\mathrm{E}}_{\mathrm{D}}$, and ${\mathrm{E}}_{\mathrm{G}}$. The RDF of Thr59 has a peak at the radius of water, indicating solvation even in the fully coiled-coil ${\mathrm{E}}_{\mathrm{G}}$. As a comparison, Ile66 is dehydrated in states D and G. (B, Right) RDFs around Met59 in a single-residue mutant B loop at ${\mathrm{E}}_{\mathrm{D}}$ and ${\mathrm{E}}_{\mathrm{G}}$. Also, as a control, a simulation starting from the postfusion coiled-coil B loop was performed, and the RDF around Thr59 was calculated.