Feb 16 2024
To move your structure it must first be displayed in the graphics window (for instructions on how to display a structure see the Display Tab). All of the following options are displayed in the Move Tools toolbar (shown below).
In order to achieve the best pose for a picture or to enable the study of a certain region of your structure in more detail you may need to rotate the structure:
An option is provided to customize the rotation of the molecule. This allows exact rotation by a specified number of degrees.
To continuously rotate the picture:
In order to rotate your picture around the Z-axis:
To translate your structure up, down, left, or right:
When you are displaying more than one object and you wish to translate one object in relation to the other on the Z-axis:
To zoom in or out of your structure:
You can also zoom in and out directly with the right-mouse-button without explicitly switching to the zoom tool, if you use the left 5%-margin of the graphics window.
To restore your picture to the center of the graphical display window or to center on a selection:
[ Torsion Profile ]
To alter the torsion angle of certain residues of your structure manually:
To alter torsions by entering specific angle values:
MolSoft's Torsion Profile Neural Network Prediction Engine is shown when you rotate a torsion angle. Statistical Torsion Profiles (STP) are predicted by Graph Convolutional Neural Network (GCNN) trained on structures from Crystallography Open Database (COD). GCNN-STP model captures torsional preferences over a wide range of torsion rotor chemotypes and correctly predicts a variety of effects from the vicinal atoms and moieties. There is a free online tool here.
Move your mouse over a rotatable bond. Corresponding torsion will be highlighted. Click and drag up/down to rotate torsion. Current value of -Log(probability) will be shown as a red dot on a profile in the left top corner.
When there is more than one object displayed in the graphical display window the objects are connected to one another. If you wish to move or manipulate one object independently from the others you need to connect to it
To do this from the ICM Workspace:
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