Supplementary Simulation Data for "A contact-based analysis of local energetic frustration dynamics identifies key residues enabling RfaH fold-switch"

Additional simulation data for "A contact-based analysis of local energetic frustration dynamics identifies key residues enabling RfaH fold-switch"

Content:

'clusters_foldswitch': Contains representative structures in PDB format of the refolding landscape of RfaH using all-atom structure-based models. The QA and QB values indicated in each filename correspond to the fraction of native contacts contain in the representative structure in comparison to the total number of contacts in the structure of the autoinhibited ⍺-folded (A) and active β-folded (B) states of the C-terminal domain of RfaH.

'input_one_fs': Contains a trajectory of RfaH refolding from the ⍺-folded to the β-folded state, with each frame contained into a separate PDB file, totalling 400 PDB files. These files can be used with the frustration-based windowing method  scripts and Colab notebook made available at https://github.com/pb3lab/RfaH-frustration

'input_many_fs': Contains several trajectory of RfaH reversible refolding between the ⍺-folded and β-folded states, with each frame contained into a separate PDB file, totalling 11,999 PDB files. These files can be used with the frustration-based windowing method  scripts and Colab notebook made available at https://github.com/pb3lab/RfaH-frustration

'output_one_fs': Contains output results from the analysis of local energetic frustration dynamics of the 400 frames contained in 'input_one_fs' using the windowing method available in the Colab notebook at https://github.com/pb3lab/RfaH-frustration.

'output_many_fs': Contains output results from the analysis of local energetic frustration dynamics of the 11,999 frames contained in 'input_many_fs' using the windowing method available in the Python script at https://github.com/pb3lab/RfaH-frustration.