Figure 4.

Sample conformations of generated ensembles. CaMKII peptide ensembles were generated by selecting MD trajectory frames from the 293 K runs with secondary structure fractions that match the NN-LSQ CD deconvolution results. To illustrate structure features, the generated ensembles are clustered using an algorithm designed to cluster IDPs developed from our group: CATS (58). Details about this clustering method can be found in the Supporting Materials and Methods. Center structures from the 10 most populated clusters are shown for (A) RRK, (B) RAK, and (C) AAA. The peptides are colored according to atomic index, with the N-terminus shown in red and the C-terminus shown in blue. To see this figure in color, go online.