BLUES with sidechain rotations was executed for 50,000 iterations, where an iteration is defined as one attempted NCMC move followed by at least one round of MD. Backbone atoms were restrained with a force constant of 5 kcal/mol/Å 2 . After each NCMC move, at least 2ps of MD was carried out before the valine χ 1 dihedral angle was evaluated. If the angle fell within the favorable range, an NCMC move was proposed and attempted; otherwise additional rounds consisting of 2ps of MD were run, with the angle re-evaluated after each, until the angle fell within specified favorable range, in which case an NCMC move was proposed. The three favorable dihedral angles for the χ 1 rotamer of valine are approximately centered near -60 • , +60 • , and ±180 • ; for these simulations, three equivalently sized rotamer biasing bins for the valine sidechain were defined as: [-74 • to -52 • ], [52 • to 74 • ], and [169 • to -169 • ] as conceptually illustrated in Figure .