ok... I've found the things that confused me. Basically, given all that
was mentioned in the above e-mails, 'or' statements should occur in the
restraint files only in such cases, where there is a true ambiguous
assignment, since HB* should become HB# and HBa and HBb should become
HB2, HB3 or whatever depending on the software used.
However, I find things like this in the file:
assign ( resid 18 and name HD2
or resid 18 and name HD3
)
( resid 18 and name HA
) 5.0 5.0 0.0 volume=0.206 peak=96 ppm1=4.075 ppm2=4.754
that comes from a PRO HD* alongside with restraints like:
assign ( resid 30 and name HB#
)
( resid 40 and name HB3
) 4.0 4.0 0.0 volume=0.416 peak=52 ppm1=1.227 ppm2=3.291
that result from a ALA HB*. As I understand this does not do any
difference to the calculation but confused me enough that I thought HBa
and HBb were treated as ambigous.
Christoph
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Christoph Brockmann
Forschungsinstitut fuer Molekulare Pharmakologie (FMP)
Robert Roessle Str. 10
D-13125 BERLIN, Germany
phone: +49-30-94793-223
email: [log in to unmask]
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