Figure 3.

Free energy landscapes of the CDR1, CDR3 and the paratope (CDR1, CDR3 and HV2 loops), intradomain contact distributions of the individual CDR loops and dihedral entropies projected onto the VNAR structures as measure for flexibility. (A) Free energy surfaces of the CDR1, CDR3 and the paratope for the parent E06 VNAR and the different humanization variants in the same coordinate system, respectively. The available crystal structures are depicted as white diamonds, while the models are illustrated as white circles. (B) Contacts per frame distributions of the CDR1 and CDR3 loops. (C) Residue-wise dihedral entropies mapped onto the respective structures (red – high flexibility, green – low flexibility).