Dear Dr. Goddard,
I am going to perform the side chain assignment of a protein with 230 residues.
After the backbone assignment, there are atom names like CA-1, CB-1, C-1 mixed with CA, CB, C.
So, I want to rename Q2 CA-1 to M1 CA and something like that. The accelerator rr can do that.
But it is error prone to rename all these atom names one by one (230 x 3 =~ 1000) .
I am wondering that is it possible to replace all the atom names at once.
For example, we can create a list (4 columns or 2 columns)
And then tell Sparky to read the list and replace all the atom names;
------------ ----
4 columns
------------ ----
Q2 CA-1 M1 CA
T3 CA-1 Q2 CA
------------ ----
------------ ----
2 columns
------------ ----
001 M1
002 Q2
------------ ----
If the atom name to be renamed does not exist, generate a warning file (log).
Thanks in advance!
Best regards,
Liwen Fu