Re: [modeller_usage] Including a Thioester linkage

[Modeller Caretaker <>]

João Rodrigues wrote:
> Another question though, maybe this is a bit out of the scope of 
> MODELLER but:
>
> PRES DISU         -0.36 ! Patch for disulfides. Patch must be 1-CYS and 2-CYS.
>
>
> ATOM 1:CB  CT2    -0.10 !
> ATOM 1:SG  SM     -0.08 !           2:SG--2:CB--
> ATOM 2:SG  SM     -0.08 !          /
> ATOM 2:CB  CT2    -0.10 ! -1:CB--1:SG
>
> So, I get the syntax but I fail to understand one thing. Is that number 
> -0.36 the overall charge of the residue or something?

Yes, that's the total charge. Modeller doesn't actually depend on this 
being correct, however, so you can set it to 0 if you like. You can't 
leave it blank though.

	Ben Webb, Modeller Caretaker
--
             http://www.salilab.org/modeller/
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