Pdb2torenergy example
From victor
Trying with a PDB file that contains more than one chain
./pdb2torenergy -i ../samples/2FGW.pdb --allchains -p
The output would be as shown:
1 0.000000 (first residue from the first chain) 2 0.072441 (second residue from the first chain) 3 -0.401921 4 -2.234889 ... 210 -0.014719 211 0.570740 212 0.270957 (last residue from the first chain) 1 0.000000 (first residue from the second chain) 2 -0.168721 (second residue from the second chain) 3 0.609889 .... 210 -0.014719 211 0.570740 212 0.270957 1 0.000000 2 -0.168721 3 0.609889 (last residue from the second and last chain)
By the other side, if no residue detail is needed, but want to consider each chain, you should use the command:
./pdb2torenergy -i ../samples/2FGW.pdb --allchains -v
As the verbose mode was activate (-v), the output would be:
../samples/2FGW.pdb -77.7668 L size: 214 ../samples/2FGW.pdb -46.4044 H size: 220
If you need to evaluate an NMR PDB file, you just need to use:
./pdb2torenergy -i ../samples/2MKP.pdb -c C -v --nmr
The verbose output would be:
../samples/2MKP.pdb mod. 1 -14.7970 C size: 89 ../samples/2MKP.pdb mod. 2 -10.5857 C size: 89 .... ../samples/2MKP.pdb mod. 9 -15.5181 C size: 89 ../samples/2MKP.pdb mod. 10 -10.0480 C size: 89