Figure 4.

Contacts per Mincle residue and acyl chain atom for diesters (run 1). (a) 2 × C4, F1 acyl chain; (b) 2 × C4, F2 acyl chain; (c) 2 × C18, F1 acyl chain; (d) 2 × C18, F2 acyl chain. For each Mincle residue (x-axis), the contacts with the individual atoms of the acyl sidechains (y-axis) are plotted. The y-axis starts with the c2 atom and leads upwards to more distal CH₂ groups. For every CH₂ group, first the carbon atom and then the two attached hydrogen atoms are shown resulting in three fields in total; in case of the terminal CH₃ group, the carbon atom is followed by three hydrogen atoms. All these atoms are explicitly labeled in panel (a). For clarity, only the carbon atoms of the acyl chain are labelled on the y-axis of the remaining panels, and the bars displaying the contacts of the connected hydrogen atoms are indicated as minor ticks. The contact map is colored according to the average number of contacts formed. The data for run2 is shown in Supplementary Figure S13.