################################################################################
Supplementary data files for docking calculations

Content:
- directory "FigureS8_CP1": related to Supplementary Figure 8 (compound CP1)
- directory "FigureS9_CP2_CP3": related to Suppl. Figure 9 (compounds CP2, CP3)
- directory "FigureS10_2-PG": related to Suppl. Figure 10 (compound 2-PG)

Each directory has the following subdirectories:
- "Configuration_files": 
   contains the configuration files used to run GOLD in the indicated variants
   (on active site AS-A or AS-B; with ASP or ChemPLP scoring function; with 
    water in ON, OFF or Toggle mode)
- "Input_files":
   contains the required structural files (coordinates in mol2-format)
- "Binding_modes":
   contains the coordinates (in mol2-format) of the top-ranked docking poses 
   after rescoring with DSX; these are the poses illustrated in the 
   corresponding Supplementary Figures, as indicated above.################################################################################