I would like to be able to filter backbone atoms and non-water HETATM (ligands and adducts). This would be useful for fitting large biomolecules into the default java memory (applet).
A small example is 3d6y, a 2.7A X-ray structure. Asymmetric unit: - chains 2 (1 protein, 1 dna) - ligands: berberine, glycerol - HOH oxygens: 34 Biomolecule 1: - chains 4 (2 protein, dna double helix) - ligands duplicated load =3d6y filter "*.ca,*.p,biomolecule 1" gives me backbone atoms for protein and nucleic, but I have not found any way to get the nonwater HETATM. Perhaps a new filter parameter could be added, something like load =3d6y filter "*.ca,*.p,nonwaterhetatm" or load =3d6y filter "*.ca,*.p,hetatm,![hoh]" ???? -Eric ------------------------------------------------------------------------------ Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them. Understand malware threats, the impact they can have on your business, and how you can protect your company and customers by using code signing. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
