[phenixbb] Chirality of Ribityl chain of FMN inverted

[Nigel Moriarty]

Tiantian

Can you give me more details and the input files and commands you have
tried. Send the details to me directly.

Nigel

On Mon, Jan 9, 2012 at 2:11 AM, ChenTiantian <chentiantian2010 at gmail.com> wrote:
> Hi Yuri,
> I'm struggling with the similar problems you coped with, is the problem
> solved?
> If so , how you solved it?
>
> Thank you in advance!
>
>
> On Fri, Oct 14, 2011 at 2:41 AM, Yuri <yuri.pompeu at ufl.edu> wrote:
>>
>> Hello Developers,
>> When I built Ligand restraints using eLBOW, my resulting .pdb had an
>> inverted chiral center in the ribityl chain of the flavin mononucleotide
>> particularly C4'. In the database the ligand had an S configuration
>> (correct), but after minimization and restraint generation the output had
>> R configuration at that particular center.
>> I wonder if there is a way to enforce the configuration for each center,
>> although I suspect it could be a little bug, because I noticed my restraints
>> have that center annotated as S eventhough it is R in the actual .pdb
>> Cheers,
>> --
>> Yuri Pompeu
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>
>
>
>
> --
> Tiantian
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-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
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