Is there sequence/structure that would be a good sanity test for a Rosetta 3.1 abinitio structure prediction? That is, I could run through the basic abinitio structure prediction routine and, when I predicted the correct structure, I would know that everything was working properly.
Ultimately, I'd like to generate a structure prediction for a 470 residue protein that is predicted to have about seven transmembrane helices. But initially, I'm trying a couple predictions on fragments that are between the predicted transmembrane helices (i.e. predicted aqueous domains).
I've got as far as generating 2,000 structures for a 100 residue predicted aqueous domain using AbinitioRelax and then clustering the structures. But using the default RMSD cutoff of 3.0, I don't get any clusters (well, all clusters have a size of 1) - and the individual structures I've looked at don't look very realistic: poor packing (not compact) and unrealistic long loops.
So, there are three general possibilities. First, it may just be that the domain I'm trying to predict doesn't have the kind of structure that can be predicted by Rosetta. Second, it may be that I'm doing something totally wrong (I'm new to Rosetta). Third, it may be that there's a bug in Rosetta or in the development environment / compiler that I'm using.
And so I'm hoping that a sanity test could rule out the last two general possibilities.
Incidentally, with respect to the third possibility (Rosetta/compiler bug), I notice that there's a "README.platforms" file that says "Note: GCC with Ubuntu 4.3.2-1ubuntu12 and any version after it does not work". But I've got GCC version "Ubuntu 4.3.3-5ubuntu4" and the Rosetta programs that I've needed have seemed to compile and run without error. I should note, though, that I also tried a different compiler, "GCC 4.1.2 20080704 (Red Hat 4.1.2-46)", and the relax part of AbinitioRelax gives slightly different results. So, I'm not sure if that's just rounding error or if there's a bug in Rosetta and/or the compiler.
Any suggestions/insights will be much appreciated.