Figure 3.

Estimated free energy surface of the CDR-L3 loop (top left) and the CDR-H3 loop (bottom left) based on tICA including the projected crystal structures. The AGed X-ray structure is colored yellow, while the AGless antibody X-ray structure, which shows crystal contacts (Figure 12) in the unit cell, are colored in blue and cyan. The macrostates are illustrated as circles and were identified with PCCA+ clustering. Below, the first mean passage times combined with the representative macrostate structures based on a tICA of the CDR-L3 (right) and the CDR-H3 (right) loop are shown. The thickness of the circles represents state probabilities, while the width of the arrows relates to the transition timescales.