Figure 3.

Principle component analysis.A, structural interpolations along the first two principal components. B, Eigenvalue spectrum of the principal component analysis (blue dots) and the cumulative sum normalized by the total sum of all N eigenvalues $n={\sum }_{i=1}^N{\lambda }_i$ (orange dots). C, free-energy surfaces from the 2D projections of the individual holo-langerin trajectories onto principal components 1 and 2 and difference plot of the underlying probability distributions (neutral – protonated).