Re: [ccp4bb] naming convention for the guanidine group of Arginine

2010-01-20 Thread Dale Tronrud
You are right, NH1 and NH2 are distinct in a way that CD1 and CD2 in Phenylalanine are not, since the torsion angle that exchanges them is not freely rotatable (except perhaps in a highly acidic solution). The practical difference is that the convention for defining labels in Phe and the oth

Re: [ccp4bb] naming convention for the guanidine group of Arginine

2010-01-19 Thread Charlie Bond
Hi Gerard, Interesting - isn't it the case that for Arg, the the NH1 and NH2 atoms are chemically distinguishable and the convention is unambiguous (NH1 cis to CD and NH2 trans, if I recall correctly). The truly symmetric sidechains of Asp, Glu, Tyr, Phe, and the pseudosymmetric sidechains o

Re: [ccp4bb] naming convention for the guanidine group of Arginine

2010-01-19 Thread Gerard DVD Kleywegt
Is there any convention to define the order of the two terminal nitrogens (NH1 and NH2) of the arginine side chain. For example, should the name NH1 be assigned to the nitrogen that is in trans position with respect to the CD carbon, and NH2 to the nitrogen in cis (or viceversa)? Yes there is