-run:protocol threading # run the rosetta threading, loopbuilding, and refinement protocol -in:file:alignment $HOME/Scratch/20141110_HC_minirosetta/input/C226S_4KMT_HC.aln # path to alignment file -cm:aln_format general # format of alignment file -frag3 $HOME/Scratch/20141110_HC_minirosetta/input/aaC226S_HC03_05.200_v1_3 # path in 3mer fragment file -frag9 $HOME/Scratch/20141110_HC_minirosetta/input/aaC226S_HC09_05.200_v1_3 # path to 9mer fragment file -in:file:fasta $HOME/Scratch/20141110_HC_minirosetta/input/C226S_HC.fasta # path to target fasta file -in:file:fullatom # we have fullatom format for the input template -loops:frag_sizes 9 3 1 # which size fragments are you using? -loops:frag_files $HOME/Scratch/20141110_HC_minirosetta/input/aaC226S_HC09_05.200_v1_3 $HOME/Scratch/20141110_HC_minirosetta/input/aaC226S_HC03_05.200_v1_3 none # paths to 9mer file, 3mer file, and say "none" for the 1mer file -in:file:psipred_ss2 $HOME/Scratch/20141110_HC_minirosetta/input/C226S_HC.psipred_ss2 # path to psipred secondary structure prediction file -in:file:fullatom #-out:nstruct 10000 # number of structures you want to build. Should build at least 1000, but 10,000 would be better -out:nstruct 1 -in:file:template_pdb $HOME/Scratch/20141110_HC_minirosetta/input/4KMT_HC_FullAtom.pdb # path to template pdb -loops:extended # Force extended on loops, independent of loop input file -loops:build_initial # Precede loop-modeling with an initial round of just removing the missing densities and building simple loops -loops:remodel quick_ccd # closing loops by quick_ccd -loops:refine refine_ccd # small movements to remodel loop -silent_decoytime # Add time since the last structure was written to score line -random_grow_loops_by 4 # randomly grow loops by up to this number of residues on either side. -select_best_loop_from 1 # Keep building loops until N and choose best (by score) -out:file:fullatom # output in fullatom mode -out:output #-out:file:silent threaded_model.out # silent file stores internal coordinates of the PDB #-out:file:silent_struct_type binary # output the silent file in binary format -out:pdb -out:file:scorefile threaded_model.fasc # output a table of Rosetta scores -run:constant_seed # Use a constant seed (1111111 unless specified) -run:jran 1111111 # this is good for testing since you should always get the same result -overwrite # overwrite any already-existing results having the same name