Fig. 14

Total number of native contacts formed by TreCel7A, TatCel7A, and ThaCel7A at 300 and 475 K. The total number of native contacts was determined as an average of three independent MD simulations at two temperatures, 300 K (solid lines) and 475 K (dashed lines). The high temperature simulations were performed for 15 ns, whereas the triplicate 300 K simulations were conducted for 50 ns; only 15 ns of the 300 K trajectories are shown here for comparison. In each case, the simulation was conducted without a ligand, in explicit solvent. To determine the total number of native contacts of each trajectory, the number of native contacts formed by each residue was first evaluated. Here, a native contact was defined as any amino acid whose side chain center of geometry was within 6.5 Å of the reference amino residue’s Cα. The total number of native contacts is then the sum of the native contacts formed by all residues in the protein