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When I first ran the complex structure prediction (step 4), it was outputting a model where the break between the two subunits was in the totally wrong place.

After a lot of digging through the predict_complex.py file, I realized that the numbers after the "-Ls" argument needed to be changed to represent the lengths of the individual protein subunits being modeled. I finally figured this out when I saw that the lengths of the two example subunits are 218 aa and 310 aa. I imagine other people will run into this same issue until it's clarified in the README.
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neilfleckSCRI committed Aug 3, 2021
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Expand Up @@ -20,7 +20,9 @@ the following keys ("xyz_t", "t1d", "t0d").
- t0d: 0-D features from HHsearch (Probability/100.0, Ideintities/100.0, Similarity fro hhr file) (T, 3)

4. Run complex structure prediction
python network/predict_complex.py -i filtered.a3m -o complex -Ls 218 310
- python network/predict_complex.py -i filtered.a3m -o complex -Ls 218 310
- Set the numeric parameters after -Ls argument to the lengths of each individual subunit, in the order that they were paired.
- In this example, the aa length of subunit1 was 218, subunit2 was 310.

5. You may want to run Rosetta fastrelax w/ coordinate restraints to add sidechains.

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