chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling
Fig 5
Local side chain repacking for R1 spin label ensembles at sites N124R1 and E281R1 on MBP (PDBID 1OMP).
A) Prediction of spin label ensembles without repacking. The protein structure is shown as a gray cartoon. Spin labels are shown as blue sticks. B) Energy trajectory of MCMC repacking, relative to the energy of the starting structure. C) Spin label (blue sticks) and neighboring side chain (green sticks) ensembles obtained from the repacking trajectory. D) Comparison of predicted distance distributions derived from the ensembles of the repacked and the original structures.