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dkratzert committed May 9, 2024
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Expand Up @@ -109,45 +109,53 @@ Since version 181, `ShelXle <http://www.shelxle.org>`_
has the ability to start a graphical user interface for DSR. A mouse
click on *Tools*--\> *DSR plugin* will start the DSR GUI:

![](/Users/daniel/Documents/GitHub/DSR/docs/images/media/image1.png){width="6.166666666666667in"
height="0.6959995625546807in"}
.. image:: images/media/image1.png
:width: 100%
:alt: Start plugin

![](/Users/daniel/Documents/GitHub/DSR/docs/images/media/image2.tiff){width="4.0779921259842515in"
height="3.6771489501312336in"}
.. image:: images/media/image2.png
:width: 100%
:alt: DSR Window

Now you need to select a fragment in the list. The list of fragments can
be shortened via the search field.

Now you need to select a fragment in the list. The list of fragments
can be searched using the search field. The search shortens the list
to the fragments that best match by name.

To fit a fragment into the structure in ShelXle, select three
atoms/Q-peaks in the target molecule (with a left mouse click while
holding STRG) and the fragments 3D view (just left mouse click) each.
The 3D view should now show a preview of the fitted fragment:

![](/Users/daniel/Documents/GitHub/DSR/docs/images/media/image3.png){width="2.4102449693788275in"
height="2.256988188976378in"}
.. image:: images/media/image3.png
:width: 100%
:alt: Fragment fit

You can now control all the features of DSR with the options menu below:

![](/Users/daniel/Documents/GitHub/DSR/docs/images/media/image4.tiff){width="6.071395450568679in"
height="1.2321544181977253in"}
.. image:: images/media/image4.png
:width: 100%
:alt: Options

Setting PART to zero will disable them. The residue number will always
be chosen as the next free available. You can safely leave this as it is
or change the residue name.

The "Free variable" option defines the free variable for the fragment
occupation in SHELXL. The Free variable will be combined with the
occupation option. For example a free variable of -3 and an occupation
of 1 will be combined to -31. The result appears instantly in the output
occupation option. For example a free variable of --3 and an occupation
of 1 will be combined to --31. The result appears instantly in the output
window.

"External restraints" writes the restraints to an external file.

"Calculate DFIX" automatically generates DFIX/DANG/FLAT restraints from
the geometry of the fragment.
the geometry of the fragment. This can be particular useful to stabilize
the a fragment on special positions.

![](/Users/daniel/Documents/GitHub/DSR/docs/images/media/image5.png){width="4.8909492563429575in"
height="3.4003762029746283in"}
.. image:: images/media/image5.png
:width: 100%
:alt: Start plugin

To create or edit a fragment, click on \"Edit fragment\". The edit
window allows adding, updating and deleting of fragments.
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