Fig. 4

MD simulation analysis of the wild-type GtCel5 and its variants, N233A, N233D, and N233G, using the force field of AMBER99SB. The data are collected at 323K for a minimum of 20 ns. a The RMSD values. The trajectories of first 5 ns were treated as equilibration periods, and the trajectories of the last 15 ns were used for data analyses. b The RMSF values. The loop 6 region is indicated by the dashed box