PURPOSE: Determine the total number of helical-type, sheet-type, turn-type and coil-type residues in each conformation/frame of a trajectory. These totals are reported in the Output view and as new attributes/properties of the Conformation tab in the MDT. The input 3D window or file must be a trajectory.
INSTALLATION: Save sum_secondary_trajectory.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 sum_secondary_trajectory.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.
From a MS Windows command prompt: Type
"
From a Linux command prompt: Type
"
DISCLAIMER: This custom script is compatible with Discovery Studio 2.1. 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: Input 3D Window containing a trajectory of protein.
EXPECTED RESULTS: The number of Helical, Sheet, Coil and Turn residues in each conformation are reported in the Output view (standard output) and the Conformation tab of the input trajectory
The attached .zip contains:
1. A README.txt
2. The sum_secondary_trajectory.pl DiscoveryScript
