Enzyme design constraint converter tool

Convert your Rosetta enzyme design style constraints to regular Rosetta constraints using these scripts.

Input files

To use these scripts, you need:

• PDB file containing enzyme design header, protein coordinaties, and ligand coordinates
• params file, conformer file for ligand (if necessary)
• enzyme design constraint file

Run the example

Change into example_run, edit sub.sh to point to your local copy of Rosetta, and run bash sub.sh. The output constraint file is called example_output.cst.

Instructions for use

First, make a new directory to keep your files in. Copy the example files in and edit the provided example_flags text file to use your input files instead of the example.

Next, edit sub.sh to point to your local copy of Rosetta and your flags file.

Run the tool with

bash sub.sh

and your output files will appear in your working directory. The output constraint file is called example_output.cst by default, but you can edit this in protocol.xml.