Hello Rosetta Community!
I'm writing to you with previous knowledge and use of Rosetta, but very little experience troubleshooting anything outside of symmetric docking. Currently, I'm attempting to run a relax protocol on a native protein with four heme ligands and mutated CYS residues. To do this, I'm running the included Rosetta Scripts xml file using a scored version of 1TGU without hemes. I previously had followed the documentation for creating and implementing NCAA use (in this case, cysteine persulfide) in Rosetta, and obtained the included .params and used the .rotlib options file for said operations. However, when attempting to run the Rosetta Scripts protocol (using mm_std.wts), I obtain the following error:
core.pack.rotamers.SingleNCAARotamerLibraryCreator: Number of chi mismatch. Expected 3 rotatable heavy atom chis, found 2 ERROR: Number of chi mismatch in NCAA rotlib loading. ERROR:: Exit from: src/core/pack/rotamers/SingleNCAARotamerLibraryCreator.cc line: 67
I'm not sure if there's an error with how I'm creating the options files, or an issue with how the final rotlibs are in Rosetta themselves.
// On a side note, I also realize that since the native protein has hemes, using the score function mm_std will result in an error because of missing torsions. Is there any way to read the native protein with the hemes and still use the NCAA rotamer libraries, or would I be better off removing the heme from the protocol entirely? The reason I ask is because the mutations seem to be causing conformational changes (experimentally shown), and I feel the hemes may be important to keep in regards to that (?). I have already developed the heme parameters and used them in scoring, so that isn't a problem.
Any help will be appreciated!