Fig. 8. Residual frustration analysis in the selected states of the NTD. (a) Local frustration is depicted on the native NTD structure (PDB : 2N4P). The large cluster of minimally frustrated interactions (green) defines the core of the protein, whereas some highly frustrated interactions (red) occur on the surface of the protein. Local frustration in the (b) IN, (c) IU, and (d) U states depicting the large changes in frustration profiles. (f–h) Contact maps of the corresponding transitions of the NTD compared with the native state, along with their frustration profiles. The distinct non-native clusters in the intermediate states are circled in black. Within the β-hairpin region (residues 55–62), many frustrated contacts remain unformed in the intermediate states (orange box). (e) Energetically favorable residue pair contacts of NTD.
