Dear Bernhard,
I'm using Coot version 0.7 for Mac OS X (the one from Bill Scott).
Best regards,
Dirk.
Am 19.06.13 10:13, schrieb Bernhard Lohkamp:
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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Dirk Kostrewa
Gene Center Munich
Department of Biochemistry
Ludwig-Maximilians-Universität München
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Germany
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Fax: +49-89-2180-76999
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