This is all the result of our 124 CSAR data set from SPA analysis. You can check each file using UCSF CHIMERA by using the command. ./chimera crs1_set1_105.py Reference :UCSF Chimera--a visualization system for exploratory research and analysis. Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE. J Comput Chem. 2004 Oct;25(13):1605-12. crs_[1|2|3|4|5]: crs_1: Systems using Ca-restraint and include crystal water in the initial simulation. crs_2: Systems using Ca-restraint and not include crystal water in the initial simulation. crs_3: Systems using All-restraint and include crystal water in the initial simulation. crs_4: Systems using All-restraint and not include crystal water in the initial simulation. crs_5: Apo like systems. set1_105: The ID of the structure in the CSAR-NRC-HiQ data set, the relationship between this ID and PDBID is in the system_name_resolution contained in this package. The residues and calculated water molecules 5A around the ligand are shown. Protein residues are colored in gray and ligand with the residue name INH is colored in orchid. The color of calculated water oxygen represent the free energy of the water and the radius of the water oxygen represent their calculated occupancy. The protein residues and ligands are averaged frome our simulation. The B factor of each atom represents its RMSF during the simulation. If you want to check other components from SPA analysis, you can use actions-Label-other to check each term. The list of the calculated terms is listed below: SOL-OW: bfactor in chimera : calculated occupancy of the water occupancy in chimera : calculated free energy of the water SOL-HW1: bfactor in chimera : interaction energy with receptor occupancy in chimera : calculated residance time SOL-HW2: bfactor in chimera : interaction energy with ligand occupancy in chimera : calculated water entropy using IST