PURPOSE: Lists all Calpha-Calpha distances below a specified threshold value. The residues and their distances are reported in the Output View (or standard output when run from command line).

INSTALLATION: Save CA-CA_Distances.pl to a local directory or location accessible from the Files Explorer

USAGE:

From the DS Client: From the Files Explorer, double-click on the CA-CA_Distances.pl to launch the script or right-click on the file and select Open With | Script Window then launch the script using the Run command from the Scripting toolbar. Or:

From a MS Windows command prompt: Type

  "\\bin\\perl.bat"  CA-CA_Distances.pl

From a Linux command prompt: Type

"\\bin\\perl.sh"  CA-CA_Distances.pl

DISCLAIMER: This custom script is compatible with Discovery Studio 2.5.5 and 3.0. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

REQUIREMENTS: Active Molecule window or input file (specified as an argument) containing a protein. Edit \\\$thresholdDistance within the script (default is 4.5 angstrom)

EXPECTED RESULTS: Calpha-Calpha distances and residue names are reported in the Output View of the Script Window or standard output (if run from command prompt).

The attached .zip contains:
1. The CA-CA_Distances.pl DiscoveryScript