Coulombic Electrostatic Potential

Coulombic electrostatic potential (ESP) can be calculated and displayed with surface coloring using the command coulombic or the Molecule Display icon . No separate calculation or input ESP file is required. The image shows the first assembly defined for PDB 3eeb, the protease domain of a toxin from Vibrio cholerae, with the default Coulombic coloring: red-white-blue over the value range –10 to 10. For image setup other than orientation, see the command file coulombic.cxc.

For how to add a color key and associated label, see the Protein-Ligand Binding Sites tutorial.

B-factor Coloring

Atomic B-factor values are read from PDB and mmCIF input files and assigned as attributes that can be shown with coloring and used in atom specification. This example shows B-factor variation within a structure of the HIV-1 protease bound to an inhibitor (PDB 4hvp). For complete image setup, including positioning, color key, and label, see the command file bfactor.cxc.

Additional color key examples can be found in tutorials: Coloring by Electrostatic Potential, Coloring by Sequence Conservation

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