Fig. 5.

Transition matrix for wild type FKBP12 characterizing the trans-to-gauche⁻ χ₁ rotamer transitions for the sidechains of Trp 59 and Glu 60 and the hydrogen bonding status between Glu 60 O and Ala 64 H^N (> or < 2.5 Å). The 1.14 μs of molecular simulation was sampled at 5 ps intervals. A small set of transitions of the χ₁ rotamers with residence times less than 15 ps were disregarded. These generally corresponded to conformations that move only slightly beyond the torsional barrier maximum at 240° separating the trans and gauche⁻ rotamers. The 59_g− denotes Trp 59 sidechains with a gauche⁻ χ₁ rotamer and a N^ε1-H^Nε1 angle (relative to the initial frame) < 50°, while 59_t denotes the trans χ₁ rotamer with a N^ε1-H^Nε1 angle > 50°. The population average for each state is listed along the bottom.