quality check for proteins structures
Check a given protein structure for the following errors:
* bond-lengths may not be completely senseless (i.e. <0.7 or >2.5 Angstroem)
* each chain may only contain one actual molecule, i.e. there may be no unconnected atoms or fragments. This test is skipped if the above box is checked.
* each atom must have a valid assigned element
* the protein must be protonated (since this is necessary for docking/(re-)scoring).
* 3D coordinates must be present (instead of 2D coordinates; also necessary for docking/(re-)scoring)
* there may be no senseless temperature factors (<1 or >100)
* there may be no sterical clashes between atoms
A protein structure quality report, containing the results of those tests and a secondary structure prediction, a Ramachandran plot and a temperature factor plot will be generated and saved as a pdf-file.