RMSD utility error

[tfguclu]

Hi,
I use the Colab version of BindCraft, and I am always getting this error:

---

RuntimeError Traceback (most recent call last)

in <cell line: 18>()
94
95 # target structure RMSD compared to input PDB
---> 96 trajectory_target_rmsd = unaligned_rmsd(target_settings["starting_pdb"], trajectory_pdb, target_settings["chains"], 'A')
97
98 # save trajectory statistics into CSV

/content/bindcraft/functions/pyrosetta_utils.py in unaligned_rmsd(reference_pdb, align_pdb, reference_chain_id, align_chain_id)
197 rmsd_metric = RMSDMetric()
198 rmsd_metric.set_comparison_pose(reference_chain_pose)
--> 199 rmsd = rmsd_metric.calculate(align_chain_pose)
200
201 return round(rmsd, 2)

RuntimeError:

File: /home/benchmark/rosetta/source/src/core/pose/Pose.cc:984
[ ERROR ] UtilityExitException
ERROR: Pose::residue_type( Size const seqpos ): variable seqpos is out of range!

""""""""""""""""

Please see my PDB as input, I mostly use the defaults.

wt_dhf_MD_lf.txt

Thank you.

[martinpacesa]

I think it might be all those modifications in your pdb. BindCraft only works with canonical amino acids and proteins