Hi List,
I am not an NMR expert, so apologies for ignorance.I want to acheive the
following " the NOE between the Gly207 HN and Ser208 HN is strong, so
imposing a harmonic constraint on it with a energy penalty = zero when the
distance is between 2 and 3.5Angstroms, and then a quadratic term when it
goes beyond this value. Secondly, the contact between the methyl carbon of
the pThr205 and the Gly207 HN is weak, so restraining this distance to 6
Angstroms"
Is my syntax in .RST file correct? Your feedback is appreciated. Is there a
way to apply energy penalty when using distance restraints (such parameter
is present in chemical shift restraint in amber i think).
#( proton 1 proton 2 upper bound)
#---------------------------------------------
#
# 17 GLY H 18 SER H 3.50
#
&rst iat= 199, 206, r3= 3.50, r4= 4.00,r1 = 2.0, r2 = 2.5, rk2=0.0,
rk3=20.0, &end
#
# 15 TPO CG2 17 GLY H 6.00
#
&rst iat= 173, 199, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50, &end
#
--
Regards,
Dr. Neha S. Gandhi,
Curtin Research Fellow,
School of Biomedical Sciences,
Curtin University,
Perth GPO U1987
Australia
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Received on Thu Apr 24 2014 - 03:30:03 PDT
