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. 2019 Nov 21;118(1):96–104. doi: 10.1016/j.bpj.2019.11.014

Figure 2.

Figure 2

Confinement MD estimates anisotropic per-residue energetic contributions behind RfaH metamorphosis. Using the CCR approximation, the contribution toward stabilizing either αRfaH (red) or βRfaH (blue) state was calculated (27,28) and displayed on the NTD structure (A) and RfaH sequence (B). The green stripes highlight the NTD residues, forming close contacts with the CTD in the crystal structure of αRfaH (17), with the β-hairpin residues 32–39 (also indicated in A) being the only NTD interface residues showing both stabilizing and destabilizing energetic contributions toward αRfaH. A visual guide for the fold-dependent secondary structure is shown for the CTD. To see this figure in color, go online.