Figure 2.

(a) The unprotonated fractions of H41 in state 1 (open) and 2 (filled) are plotted against pH. (b) Probability density of the radius of gyration (R_g) for the N-terminal hydrophobic cluster in 1 (open) and 2 (filled). (c) In the upper triangle, a contact map for 1 is given. Two residues are considered in contact (black), if $P_{\mathit{\text{ij}}}^1>0.4$, where $P_{\mathit{\text{ij}}}^1$ is the probability for the minimum distance between side-chain heavy atoms to be within 4.5 Å. The lower triangle shows a map of contact destabilization energies for 2, defined as $-\mathit{\text{RTln}}(P_{\mathit{\text{ij}}}^2/P_{\mathit{\text{ij}}}^1)$ with $P_{\mathit{\text{ij}}}^2$ being the contact probability in 2. Only contacting pairs in 1 are considered. The contacts with $P_{\mathit{\text{ij}}}^2<0.1$ are colored red.