Specify Residues to Analyze
You then need a residue list
file (i.e. test_new3_adaptive.reslist) with three space-delimited fields:
1: torsion number (i.e. 42 for above)
2. residue name
3. chain name (i.e. 42A
for residue number 42, chain A)
For proteins with more than one chain, the
torsion numbers can just be sequential (i.e. add 100 for each new chain), but
must be unique.
The residue list is used to
map torsion numbers to biologically meaningful strings (i.e. "42A")
You can create a residue list using a shell
command like:
cat $