Hi Fred,
> PS And what I find really annoying is the atom type specified in columns > 77-78, since the information is already present in the same line, as " > CA", " N", "HG" etc. Sometimes I just forget to check what's present in > these 2 columns and I have problems with some programs that refuse to run. The atomid columns cannot be trusted, especially in (new) hetero compounds. When you try to auto-generate restraints, you need a clear description of the chemical elements involved. Hydrogens are another problem because every other (NMR) program had another 'standard' for hydrogen names. Column 77-78 is much more reliable because there is only one type of information in there. Lets just hope nobody tries to use ununtrium for phasing. Cheers, Robbie _________________________________________________________________ New Windows 7: Simplify what you do everyday. Find the right PC for you. http://windows.microsoft.com/shop
