On 9/24/20 7:35 AM, Jeff Reneker via modeller_usage wrote:
Following the example in “Refining an existing PDB file” I want to
“refine a region of an existing PDB file without comparative modeling.”
The first thing I want to do is to get the loop.py script in the
examples to work for any other structure. The only change I made is in
this block of code from loop.py where I substitute 6aa0 for 1fdx as follows:
The other thing you need to change is the range of residues to refine.
It is rather unlikely that your structure has a loop at exactly the same
numbered residues as the example.
KeyError: 'No such residue: 19:'
So in your structure you don't have a residue numbered 19 in a chain
with no ID. You'll need to fill in the actual residue range, for example
'1:A' for the residue numbered 1 in the chain labeled A.