Hello, I have some problem to select residues for ligand.
I ran COACH program, the settings are below,
runCOACH -pkgdir /home/gyutae/apps/I-TASSER5.0 -libdir /home/gyutae/apps/I-TASSER5.0/ITLIB -protname 13gsA -model 13gsA.pdb -datadir ./data -LBS true -EC false -GO false -runstyle serial -homoflag benchmark -idcut 1.0 -outdir .result
and then I got the result file Bsite.dat,
0.95 0.73 4.95 :8,9,14,39,43,45,52,53,54,65,66,109
0.14 0.06 4.90 :8,9,11,13,14,105,109,206
0.09 0.08 2.27 :9,11,13,14,98,101,107,108,155,159,202,204
0.09 0.04 4.78 :8,9,11,36,39,105,109,205,206
0.04 0.02 3.45 :23,27,29,30,31,193,198
0.01 0.01 1.67 :143,148,149,187
0.01 0.01 1.50 :99,125
.....
13gsA contains GSH and SAS as ligand, so I don't know what I choose predicted residues for GSH and SAS from Bsite.dat.
Please let me know how to select that ligands.
Thank you for your help.