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