Reply To: distance restrain rosetta 2.3

[bpierce]

> Hi
> i need to use distance and angle restrain (and also a disulfide bond) in rosetta 2.3.
> Is it possible? Where can i find the instructions to do it, i found something about distance restrain
> but i’m not able to find the format of the constraint’s file.
>
> Thanks
>
> jacopo

Constraints file:

NMR_v3.0n
CB-CB csts from ksync alignmentn
measured in 1XYZ.pdbn
641
1 CB 25 CB 9.76 5.76 0.00
1 CB 27 CB 11.84 7.84 0.00
1 CB 76 CB 15.93 11.93 0.00
1 CB 108 CB 11.79 7.79 0.00
2 CB 24 CB 9.67 5.67 0.00
2 CB 25 CB 9.49 5.49 0.00

…

The spacing is important (I think) but I don’t know how to preserve my formatting on this wiki. So I give you this in the hopes it helps you:
sprintf (” %6d %2s %6d %2s %10.2f %10.2f %10.2f”,
‘1’, ‘CB’, ’25’, ‘CB’, ‘9.76’, ‘5.76’, ‘0.00’)
Also, the newlines in the header are being swallowed for some reason, when I look at the post so I’m marking them with ‘n’ where they should be.

FOr disulf, use -find_disulf to let rosetta find the disulfides for you, or -fix_disulf disulf_file to set them yourself. See README.options_list in the documentation you downloaded to get the file format.

Hope that helps.

Vanita.