Figure 5

Mixing and subclustering of HB-1119 structures. Mixing and hierarchical clustering (Ward's method) of structure similarity. The five-hundred structures come from two parallel MCMC5C runs on the HB-1119 dataset (pools of 250 structures from each run were used). The colors along the top indicate which run each structure originated from (run one = blue, run two = red) and demonstrates that the sampling process has successfully mixed. The blocks in the heatmap and the dendrogram indicate the presence of sub-clusters of structures (numbered in the dendrogram). The two clusters (numbered 1 and 2) both contain structures from the two parallel runs (blue and red vertical bars), indicating that the structures are conserved across runs and are not an artifact of the burn-in process.