Alanine Model Generation for MR
Overview:
The following shell script can be used to extract "C, O, N, CA, CB" atom
records from a pdb file. It also takes the existing CRYST1 and SCALE
records, and places a REMARK at the top of the file. The extracted
ATOM coordinates are ordered based on ATOM numbering using a sort command.
WIthin the script are provisions for removing HOH and a heteroatom (SCN);
these may need to be edited depending on the format of the pdb file from
which the ala model will be generated.
Make sure to chmod ugo+x ala.sh before running the script.
Script: ala.sh
Format:
ala.sh filename.pdb
Output:
ala_filename.pdb