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. 2018 Dec 14;116(2):215–226. doi: 10.1016/j.bpj.2018.12.007

Figure 5.

Figure 5

Free energy landscapes for distances between residue pairs [Y/H]402 – I412 and N399 – [Y/H]402 are displayed for each SCR7 isoform. The distance between [Y/H]402 and I412 is calculated from the positions of atom CE1 in Y402 or H402 and atom CD1 in I412, whereas the distance between N399 and [Y/H]402 is calculated from atom ND2 in N399 and atom ND1 or OH in H402 or Y402, respectively. Free energies are indicated by inset color bar. States with lower free energy are expected to be observed with higher frequency. Note how the free energy landscape for SCR7Y402 is more constrained to two minima than SCR7H402 that samples a larger area of the landscape. Also note how SCR7Y402 is more likely to form a contact between Y402 and I412 with a cutoff distance of 4 Å than SCR7H402, while SCR7H402 is more likely to form a contact between N399 and H402 with a cutoff distance of 4 Å than SCR7Y402. To see this figure in color, go online.