Dear Rasmus,
I am perfectly fine with the solution.
Thank you very much !
Carolin
On Apr 18, 2012, at 5:54 PM, Rasmus Fogh wrote:
> Dear Carolin,
>
> If we are only talking about a few duplicated resonances, it should be easy enough to assign a main conformation, and keep another chain for the side conformation. You can then do the structure for the main conformation.
>
> There are tricks you can use if you really need to distinguish between e.g intra-chain, inter-chain (or first-chain and second-chain), and could-be-either. Basically you use separate chains for separate purposes and generate the correct set of restraints with a script afterwards. But odds are you will be OK without this.
>
> Yours,
>
> Rasmus
>
> ---------------------------------------------------------------------------
> Dr. Rasmus H. Fogh Email: [log in to unmask]
> Dept. of Biochemistry, University of Cambridge,
> 80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
>
> On Wed, 18 Apr 2012, Wayne Boucher wrote:
>
>> Hello,
>>
>> I'm not sure we quite understand the question, but Tim says that you should choose whichever chain whose conformation you want to use in the structure calculation. (I guess in theory you could try to study both conformations in one structure calculation but Tim says that nobody does that.) And you might need to copy assignments over from one of the chains to the other one.
>>
>> Wayne
>>
>> On Wed, 18 Apr 2012, Seuring Carolin wrote:
>>
>>> Hi, cool that works!
>>> The new peak is then written in the same peak list (what I want).
>>> But for structure calculation, I would like to have only 1 assignment set. Is there a simple way to separate the assignment of the chains/conformers?
>>> - Carolin
>>> On Apr 18, 2012, at 3:29 PM, Wayne Boucher wrote:
>>>> Actually, no need to duplicate the molecule (template) just the chain.
>>>> Wayne
>>>> On Wed, 18 Apr 2012, Wayne Boucher wrote:
>>>>> Hello,
>>>>> That has been on the TODO list for awhile but it's not yet implemented. Tim says the best way to work around this currently is to duplicate the molecule and chain.
>>>>> Wayne
>>>>> On Wed, 18 Apr 2012, Seuring Carolin wrote:
>>>>>> Hi,
>>>>>> Maybe it is obvious, but I don't find a solution of how I can assign the atoms of 1 residue, e.g. PHE or TYR, twice.
>>>>>> I can see peak doubling for the atoms and therefore would like to have 2 assignments for the 2 conformations.
>>>>>> Thank you for your help!
>>>>>> - Carolin
>>>>>> ------------------------------------------------------------
>>>>>> Carolin Seuring
>>>>>> ETH | Zurich | www.bionmr.ethz.ch
>>>>>> Phone: +41 44 6337646
>>>>>> E-mail: [log in to unmask]
>>
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