Jmol/Depth from surface

This page is under construction. Eric Martz 00:56, 18 January 2021 (UTC)

The atom property surfacedistance in Molecular Scene Authoring Tools is each atom's distance from the surface of the macromolecule. The units of surfacedistance are Ångstroms. You can select atoms by distance from the surface, and report the average, minimum, or maximum surfacedistance of a group of atoms. Atoms, Jmol Java application, and other objects can be colored by distance from the surface.

spinqualitylabelsall models Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Atoms Colored By Surfacedistance Here is a cross-section (slab) of acetylcholinesterase (2ace) with atoms colored by surfacedistance. The commands are simply restrict not solvent # hides water spacefill only select ach # acetylcholine substrate model color black select protein color surfacedistance In Proteopedia's Molecular Scene Authoring Tools (SAT), you can enter these commands in the slot below the molecule. There will be a delay (about 20 sec on my computer) while JSmol calculates the surfacedistance for each atom. However, once the scene is saved as a green link, the colors are saved and displayed without re-calculation when the green link is clicked. Color Schemes The default color scheme for surfacedistance is red-white-blue, "rwb" in Jmol command language. You can apply other color schemes, such as the spectral color scheme red-orange-yellow-green-blue ("roygb"). color property surfacedistance "roygb" Reporting Surfacedistance These commands will be much faster, especially for larger molecules, if done in the standalone Jmol Java application. The Jmol command to report the maximum surfacedistance for any atom in a model is print {*}.surfacedistance.max The asterisk "*" means "all atoms". The atom expression must be enclosed in curly brackets "{...}".

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Eric Martz