Dear Tim,
the mt rotamer in Coot is simply wrong: I really need quite frequently
the correct mt rotamer from Richardson's penultimate rotamer library,
which Coot should be using, according to its documentation. The Coot mt
Chi angles -65, 51 lead to a close contact of CD2 with N of 2.9 A.
The correct mt rotamer with Chi-angles -65, 175 have no close contacts:
CD1-N: 3.7 A, CD2-N: 4.6 A. And it really "looks" correct.
Best regards,
Dirk.
Am 18.06.13 22:52, schrieb Tim Gruene:
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> Dear Dirk,
>
> it may simply be a different definition of the angles - when I set
> chi2 to 175 degree in the coot mt-rotamer, the CD1 atom is in eclipse
> position with the N atom, so this is probably not a rotamer! You may
> have a reason for flagging one setting wronger than another?
>
> Best,
> Tim
>
> On 06/18/2013 08:11 PM, Dirk Kostrewa wrote:
>> Dear Paul,
>>
>> the leucine "mt" rotamer in Coot 0.7 appears to be wrong: the
>> Richardson penultimate rotamer library says for leucine "mt"
>> Chi1=-65, Chi2=175, but if I choose the leucine "mt" rotamer in
>> Coot, the resulting Chi angles are Chi1=-65, Chi2=51. Could you
>> please check this?
>>
>> Best regards,
>>
>> Dirk.
>>
> - --
> Dr Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
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