Maestro

Selecting and Styling

Selection

In Maestro, most common operations require you to select atoms before taking an action. There are many different ways to select atoms in the Workspace. A few of them are described below.


Picking in the Workspace


Atom picking

Click an atom to select it in the Workspace, or marquee (press and drag) to select all visible atoms in a rectangular region of the screen.

Tip: When you move your mouse over an atom, it will brighten to indicate that it is the target.
Tip: Double-clicking an atom selects the entire residue (or small molecule) associated with that atom.


Higher-level picking (Residues)

Change the pick level to "Residues", then click or drag in the Workspace. Now you are selecting the whole residue with every atom you touch.

The mouse pointer includes a letter to tell you what level you are using. You can switch back to atom-level at any time by pressing the letter A on your keyboard. All the levels work this way.

Tip: When you move your mouse over an atom at one of these higher picking levels, all the associated atoms - whether displayed or not - will be highlighted, to indicate that this entire object is the target.
Tip: Double-clicking expands the selection to the next pick level.


Additive picking

You can hold down the Shift key when picking to add to your selection. Use the additive picking toggle button + on the Selection Toolbar to stay in the mode without using the keyboard. In the Workspace, the mouse pointer will update to reflect the current mode.

Tip: Clear this mode by toggling the button off or clicking the big arrow button at the far left. You can also click the ADD button near the Quick Select portion of the toolbar.
Note: You cannot click on the background to clear your selection while in additive or subtractive picking mode.


Subtractive Picking

You can hold down the Ctrl or Cmd key to remove atoms from a selection. Use the subtractive picking toggle - to stay in the mode without the using the keyboard.

Tip: Using Ctrl or Cmd while picking inverts the selection, such that unselected atoms are added to the selection. The subtractive picking mode only removes atoms from the selection.

Tip: Clear this mode by toggling the button off or clicking the big arrow button at the far left. You can also click the REMOVE button near the Quick Select portion of the toolbar.

Using the Quick Select buttons


Common objects

You can select all protein, ligand or solvent atoms - regardless of visibility - by using the P , L or S buttons, respectively. The ... button offers additional objects (see below).

Tip: These buttons can be used in conjunction with the additive and subtractive toggles to create more complex selections. For example: to select protein and ligand atoms, click P + L. To select everything except the ligand, click All - L.


More objects

Click the ... button for other frequently used objects or sets of atoms. You will find some new options here, including Binding Sites, Nucleic Acids, C-alpha Atoms, and Protein-protein Interface. Look for these last two in the Proteins submenu.

Custom Sets can also be created and accessed through this menu.

Tip: These objects (and your own Sets) can be used with the additive and subtractive toggles. For example: if you have a single chain selected and you want to exclude all ions from the selection, click - and then choose "Ions" from this menu.


All or None

Select or clear all atoms in one click by using the appropriate button in the Quick Select area.

Tip: The keyboard shortcut for selecting all is Ctrl+A (Cmd+A). To clear the selection, use Ctrl+U (Cmd+U).


Modifying the Selection


Invert selection

Sometimes the easiest way to create a complex selection is to select everything you don't want, and then invert the selection.

Expand selection

If you want to select atoms near your current selection, or atoms that share some characteristic with your selection, click here.

Previous selection

If you accidentally change or lose your selection, or want to switch back and forth between two selections, click here.

Define….

If you have a complex query in mind, click here to bring up the Atom Selection Dialog.


Fitting the View


Fit to Workspace

Use Fit to Workspace to zoom out to view your whole Workspace. It also resets your clipping planes.

Fit to Selection

Use Fit to Selection to locate and zoom in to your selected atoms.

Fit to Ligand

Use Fit to Ligand to locate and zoom in to the ligand, even if it's not selected. If you have more than one ligand visible in the Workspace, click repeatedly to zoom to each in turn.


Auto-fit

To fit the view to the visible contents of the Workspace upon inclusion, toggle on the AUTO button, making sure the LIGAND button is toggled off. This setting is especially useful when you are importing a set of structures, or reviewing a group of disparate entries, one after the other.

Auto-fit to Ligand

To fit the view to the ligand upon inclusion, toggle on both the AUTOand LIGAND buttons. This setting is especially useful when you are viewing a set of similar structures, such as docked ligand poses.


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