Figure 7.

(a) Hydrogen bond frequencies of all combined unbiased simulations of the fully bound state and the prebound state. Residue name X = Abu, MfeGly, DfeGly, or TfeGly, T = trypsin, B = (Abu, MfeGly, DfeGly, or TfeGly)-BPTI. O and N = heteroatoms in the backbone; OD1, OH, and NE2 = heteroatoms in side chains. Hydrogen bonds are denoted as donor–acceptor. The side chain of arginine residues is denoted as “s”, which means a hydrogen bond with any of the donors in the guanidine moiety. (b) Hydrogen bond frequencies of the unbiased simulations of the fully bound state and the prebound state with wildtype BPTI. The labels follow the same scheme as above. The side chain of lysine is also denoted as “s”.