Integrating AlphaFold pLDDT Scores into CABS-flex for Enhanced Protein Flexibility Simulations

Data created during research on: Integrating AlphaFold pLDDT Scores into CABS-flex for Enhanced Protein Flexibility Simulations.

Training_set_protein_chains.txt and Whole_set_protein_chains.txt have lists of all PDB ID and chain used.

Description_of_runs.csv has a list of every run tested. Run number correponds to csv file in Results_run.tar.gz.

Every csv file has following columns: 

PDB - PDB ID and chain 

Total_residues

%_C - Percent of secondary structure assigned as coil by DSSP

%_H - Percent of secondary structure assigned as helix by DSSP

%_E - Percent of secondary structure assigned as sheet by DSSP

%_T - Percent of secondary structure assigned as turn by DSSP

pLDDT_mean - Average pLDDT score across all residues

pLDDT_std - Standard deviation of pLDDT scores across all residues

Unique_restraints - Number of unique restraints created by CABS-flex

RMSF_CABS_R1_corr - RMSF correlation between CABS-flex and first MD simulation from ATLAS

RMSF_CABS_R2_corr - RMSF correlation between CABS-flex and second MD simulation from ATLAS

RMSF_CABS_R3_corr - RMSF correlation between CABS-flex and third MD simulation from ATLAS

Highest_RMSF_corr - Highest RMSF correlation out of three