Re: [ccp4bb]: How to deal with sidechainatoms with low electrondensity... off on a tangent ...

["Ingo P. Korndoerfer" <korndoerfer@wzw.tum.de>]

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> A different approach is to consider a structure as a model that accommodates
> both experimental data and basic protein geometry rules. When there is strong
> experimental evidence you build whatever the data supports even if that
> involves an unusual dihedral angle or so. When there is no data you build
> whatever molecular geometry dictate. In disordered regions where experimental
> data is weak one could thus build all common rotamers of a sidechain, removing
> those that are clearly stericaly impossible and set all occupancies to zero.
> That should also really stand out to the user and, like the NMR world, we can
> claim to "see" dynamics for those regions where we really see nothing. It may

this calls for trouble with the NMR people ... !!! who would volunteer
to enlighten us, HOW NMR people can distinguish between

- enough restraints (?) but movement
	and
- simply not enough restraints

because, i was told, they can very well ? in laymans words ???

curious ... (sorry for going off on this tangent)

ingo

-- 
Ingo P. Korndoerfer
Dept. of Biological Chemistry
Technische Universitaet Muenchen
An der Saatzucht 5
D-85350 Freising Weihenstephan

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