[eunwook@channel homology]$ ls
Ia_file_fixed.grishin README.txt scripts template_file
Next in minirosetta.linuxgccrelease @comparative_modeling.args this step.
I want to modify disulf constrain between specific residues by using as below
[eunwook@channel Ia]$ ls
disulf.ini disulf.cst disulf_fa.cst
But, as you know, constrain was already set by each templates.
How to modify disulf constrain without ERROR?
core.conformation.util: (0) WARNING: change_cys_state() was called on non-cys residue 15, skipping!
core.conformation.Conformation: (0) Failed to introduce CYD for disulfide (11, 15).
core.conformation.util: (0) WARNING: change_cys_state() was called on non-cys residue 23, skipping!
core.conformation.Conformation: (0) Failed to introduce CYD for disulfide (23, 24).
core.conformation.Conformation: (0) [ERROR] Residue 76 is out of range.
ERROR:: Exit from: src/core/conformation/Conformation.cc line: 1708
The error is that the instructions you have given Rosetta regarding disulfides are not numbered correctly relative to the actual structure – those residue positions aren’t cystines in the actual model in two cases, and is just clear off the end of the model in the third (I assume your structure is fewer than 76 residues). What modifications did you make?