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Did you know...
Drawing upon the findSurfaceResidues script, the findSurfaceCharge script will identify and output a list of all charged residues on the surface of a selectionand calculates the ionization state of a protein at a given pH. The charge can be calculated for either a folded or denatured protein. This function is intended to be used to give buffer conditions for mass spectrometry.
Usage
findSurfaceCharge [selection, [pH, [folded ,[cutoff]]]]
Arguments
- selection = str: The object or selection for which to find exposed residues {default: all}
- pH = float: The pH to calculate the surface charge at {default: 7.0}
- folded = bool: Whether the program should calculate the charge of a folded (True) or denatured (False) protein.
- cutoff = float: The cutoff in square Angstroms that defines exposed or not. Those atoms with > cutoff Ang^2 exposed ..→
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