Dear Dirk,
I am not sure which program you are using ;-) , but Coot uses LEU mt
Chi1 -65deg and Chi2 174deg and hence CD2 is not anywhere near N. Of
course if you use chi2 angle of 51 the situation is different...
I assume something else is going wrong here.
B
> 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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--
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Dr. Bernhard Lohkamp
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