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. Author manuscript; available in PMC: 2023 Apr 20.
Published in final edited form as: J Chem Inf Model. 2023 Jan 3;63(2):522–530. doi: 10.1021/acs.jcim.2c00945

Figure 7.

Figure 7.

Dihedral principal component analysis of lasso peptide conformational ensembles initiated from LHTP-constructed scaffold (blue) and NMR PDB (orange). PC1 and PC2, the top two principal components with greatest variance values, are used to project the dihedral angle array of each conformer on a two-dimensional plane. The NMR PDB structure that was applied to initiate the MD ensemble is annotated on the PC plane with the label “X”. The values in the parentheses are average RMSD values derived from the top performing structural construct of each lasso peptide.