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| ID | Project | Category | View Status | Date Submitted | Last Update |
| 0000288 | Rosetta | [All Projects] Input Handling | public | 2013-06-26 15:49 | 2013-06-26 15:49 |
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| Reporter | rmoretti | |
| Assigned To | | |
| Priority | normal | Severity | minor | Reproducibility | always |
| Status | new | Resolution | open | |
| Platform | | OS | | OS Version | |
| Product Version | | |
| Fixed in Version | | |
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| Summary | 0000288: Rosetta doesn't automatically recognize chain terminal modifications. |
| Description | If you load a PDB with modified (N-acetylated, C-methamidated, etc.) chain termini, Rosetta will ignore the atoms for that modificationby default. You need to explicitly add the flags -in:Ntermini and -in:Ctermini explicitly listing the chains for which you wish to load the modified chain termini for.
Ideally Rosetta should be able to automatically recognize that there is a (properly named) acetyl/etc group on that residue, and load the appropriate patched residue type for that residue. |
| Additional Information | The reason the patched residue isn't loaded is that there is a check for UPPER_TERMINUS and LOWER_TERMINUS variant types for those residues which start/end chains.
Adding the TERMINUS variant types to the chain terminating patches might be a solution, but there appears to be some issues with properly creating the foldtree in those situations. |
| Tags | No tags attached. |
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| Application(s) Affected | all |
| Command Line Used | any |
| Developer Options | Feature Request |
| Fixed in SVN Version | |
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| Attached Files | |
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