User:Eric Martz/Sandbox 18

When the original PDB file contains ligand hetero atoms, the script from FirstGlance using JSmol 14.32.64c does not work in JSmol 14.31.8. I think this is because the older version does not load the ligand heteroatoms, while the newer version does. I suspect this causes the atomindices to be different so that the select commands don't work, but I haven't verified that.

When the original PDB file happens to have NO ligand hetero atoms, the FirstGlance script works in the old JSmol. I have experimented with such a case, 6bp8.

FIRST TRY

This scene was saved after dropping into the SAT JSmol a script from FirstGlance modified with this command:

load "" FILTER "*.CA;biomolecule 1;bmchains;/=3"

The scene renders perfectly in the SAT JSmol, rendering 20,358 alpha carbons. But when saved and played back from this green link only the asymmetric unit (6,157 nonH atoms, 782 alpha carbons) loads. It fails to render, but spacefill shows it. The FILTER in the load command has been ignored. JSmol reports an error with either "load . FILTER ..." or "load FILTER ...".