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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: >>> -----BEGIN PGP SIGNED MESSAGE----- >>> Hash: SHA1 >>> >>> 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 >>> >>> GPG Key ID = A46BEE1A >>> -----BEGIN PGP SIGNATURE----- >>> Version: GnuPG v1.4.12 (GNU/Linux) >>> Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ >>> >>> iD8DBQFRwMigUxlJ7aRr7hoRAhgAAJ9HkEUZE1NZwI2c8a5Mtwf28zr1xwCfdm9g >>> XfIDotbnr8ZMP/s+hDlHxlE= >>> =hGeD >>> -----END PGP SIGNATURE----- > -- ******************************************************* Dirk Kostrewa Gene Center Munich Department of Biochemistry Ludwig-Maximilians-Universität München Feodor-Lynen-Str. 25 D-81377 Munich Germany Phone: +49-89-2180-76845 Fax: +49-89-2180-76999 E-mail: [log in to unmask] WWW: www.genzentrum.lmu.de *******************************************************