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Adding Diverse Noncanonical Backbones to Rosetta: Enabling Peptidomimetic Design

Figure 5

Code snippet for correctly placing hydrogens on the OOP ring.

After conformational changes of an OOP ring, hydrogens are often not in ideal positions. This code calculates a correction factor by determining the angle by which a virtual atom and a carbon atom across a cut point align. The torsion angle that defines the hydrogens movement is altered by this correction factor to properly align the hydrogens. A visual representation can be seen in movie S1.

Figure 5

doi: https://doi.org/10.1371/journal.pone.0067051.g005