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Hello Valerie--
>
> To determine whether the PRE Q-factors will decrease as a function of
> population percentage, I would like to introduce a "p" factor to the Q-factor
> equation (Tang, C. et al. (2008) Visualization of transient ultra-weak
> protein self-association in solution using paramagnetic relaxation
> enhancement. JACS 130, 4048-4056).
>
> Is this the command in prePotTools.py to determine the Q-factor?
>
> def Qfactor(term):
yes.
>
> If so, how do I introduce "p" to the above to specify a population?
> I'd like to change Gamma2(obs) - Gamma2(calc) to
> Gamma2(obs) - pGamma2(calc).
>
> Do I need to write my own subroutine to do this? If so, how I can
> access Gamma2(obs) and Gamma2(calc) for each entry in prelist above?
>
sorry- You'll have to write your own. You can access the pre-restraint
observed and calculated Gamma values through the Restraint
method. Unfortunately, I haven't documented it yet. If the PREPot term
is called term then
for r in term.restraints():
gammaCalc = r.gamma()
gammaObs = r.g()
print r.string(), gammaCalc, gammaObs
should print out the appropriate values for you.
best regards--
Charles
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