Fig. 2.

Fragment formed by the His–Gly–Gly residues in the octarepeat sequence using the pseudobond aproach. The atoms in cyan represent the atoms in the QM region. The two atoms in yellow correspond to the pseudoatoms. The six atoms in purple indicate the boundary atoms. Atoms in grey are described in the MM region. Note that the pseudobonds are representing the α-carbons of the proline and glycine residues. The top image is shown for reference.