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Single Residue Molecules

While our interest is focused on the big molecules in our crystals, most of the molecules in the unit cell are small. They are the solvent molecules; mostly water molecules. Since there are a large number of these molecules to track, and they are created and deleted often while the model is refined, listing RESIDUE statements for each one is cumbersome. TNT has a mechanism where the residue type of a single residue molecule can be deduced from the names of the atoms it contains. The deductive rules are entered on ASSUME RESIDUE_TYPE statements (see page gif).

For single residue molecules you have the choice of either putting the proper ASSUME RESIDUE_TYPE statements in your control file or building RESIDUE statements for each occurrence in your sequence file.



Dale Edwin Tronrud
Wed Jul 5 13:21:03 PDT 2000