filter_methyl_cst

Description:

Remove restraints that use side-chain atoms of unallowed amino-acid types.
This application provides a quick way to simulate, e.g.,an ILV-labelled
restraints file from a fully labelled restraints file.

Usage:

filter_methyl_cst.py [-h] [-pdb PDB] [-fasta FASTA] [-allowed ALLOWED]
[-resfile RESFILE]
cstin [cstout]

Detailed Help:

cstout rosetta restraint file
cstin rosetta restraint file
-h, --help show this help message and exit
-pdb PDB pdb file to get sequence
-fasta FASTA fasta file
-allowed ALLOWED string of allowed amino-acids such as ILV
-resfile RESFILE output the residue-numbers of allowed sidechains

Examples:

filter_methyl_cst.py -pdb ref.pdb -allowed ILV all.cst ilv_only.cst

copy all restraints from all.cst into ilv_only.cst, which do not contain side-chain atoms from other residues

filter_methyl_cst.py -fasta ref.fasta -allowed ILVAMT all.cst ilv_only.cst

copy all restraints from all.cst into ilv_only.cst, which do not contain side-chain atoms from other residues

application: