Fig. 4. Free energy surfaces and loop correlations for all individual CDR loops, showing which loops contribute to conformational rearrangements in the different paratope states.

a Free energy surfaces of all individual CDR loops of the IL-18 antibody including the projections of macrostates of Fig. 3b). b Visualization of simultaneous occurrence of CDR loop conformations for all CDR loops. We observe strong correlations between the different CDR loop conformations.