Fig. 4.
Free-energy surfaces constructed from the Qdiff umbrella sampling of TR872. The surfaces are shown with two types of reaction coordinates: rmsds (A) and values (B). Each surface is shown as a function of similarity to both the model structure and the native structure. (A and B, Top) There is an apparent barrier between the basins closest to the experimentally determined structure (basin A) and those closest to the model structure (basin B). (A and B, Middle) The average and the SD of the side-chain accuracy for the buried and surface-exposed residues calculated as a function of these same reaction coordinates. These are shown separately for aromatic residues and for nonaromatic residues. (A and B, Bottom) The expectation value and the SD of the all-atom statistical potential, RWplus, calculated as a function of these same reaction coordinates.