Figure 5

SOM analysis of the R21G mutant dynamics. A) Training phase of the SOM. From left to right: " Starting SOM" composed by the empty hexagons (neurons) before the training process; "Trained SOM" reporting the number of hits in each neuron both as grey numbers and with black hexagons proportionally sized; "Hit conformations" for three neurons (taken as examples) represented as grey tubes (neuron level). B) "Clustered SOM" (see Methods section for a detailed description): the four clusters obtained by hierarchical clustering of the neurons are indicated by different colors. C) Tube representation of the ensemble of the hit conformations closest to the neuron prototype vectors in each cluster (cluster level); the hit conformation closest to the cluster centroid (centroid level) is highlighted by a larger tube. In all the conformational ensembles the X-ray structure of the WT SH3 is reported in black for comparison.