Figure 3

c.2.1 group: representation of binding modes. Above, tree representation of binding modes. Nodes are labelled with the mean Irmsd (Å) between leaves. Below, S _thread vs. Irmsd relative to the Xray structure. Each panel corresponds to an Xray complex and is labelled with its PDB code, number of residue-residue contacts, E _int (kcal/mol), and buried surface area (Ų). Each point corresponds to the threading onto a particular template; the color identifies the template; the point representing the Xray structure (zero S _thread zero Irmsd) is not shown.