| Using the mouse
- Identifying atoms: Make sure the molecule is not spinning on its own (you can turn that off in the 3D browser by clickling the "+/- spin" text on the bottom). Then, hover (i.e. point with the mouse pointer without moving or clicking) over an atom, and a small pop-up text will appear. Try it. Something like "[ALA]23:A.CA #252" should have appeared, which would tell you this atom is part of an alanine residue with residue number 23 of chain (or subunit) A. The atom is an alpha carbon (CA) and is atom number 252 in the coordinate file.
- Pressing shift: When you press shift while dragging the molecule, the mouse pointer will look differently, and behave differently. Now, dragging left and right will rotate the molecule around the z-axis, and dragging up and down will zoom in or out. Try it. If you have a middle mouse button on your mouse, just dragging with the middle mouse has the same effect. If your screen is touch-sensitive, you can also zoom with the usual two-finger pinch gestures. To move (translate) the molecule, press shift, double-click and drag. If your screen is touch-sensitve, you can also drag with two fingers. Try it. After you moved the molecule, it will still rotate around the old center of rotation (the next section explains how you can use the menu to change the center of rotation).
- If you get lost: Sometimes, after zooming or rotating, the molecule is gone, or you loose your bearings. To get back to the original view, press the green link again.
- Measuring: To measure distances, angles and torsion angles, you start by double-clicking an atom. For a distance, you just double-click a second atoms, and the distance appears. Repeating the process will erase the distance measurement. For angles, you need to define three atoms, with a double-click, click, double-click sequences, and for torsion angles you need four atoms (you might have guessed the sequence: double-click, click, click, double-click). If you clicked on the wrong atom midway, click on an empty space to cancel. Try it.
Using the Jmol menu
The menu is quite extensive, and we will only discuss a small subset here. To open the Jmol menu, press control and click the mouse with the mouse pointer in the 3D window, or right-click the mouse if possible.
- Select menu: The "select" submenu has lots of options to select different parts of the molecule. The number in parenthesis after the word "select" indicates how many atoms are selected at this moment. Before you start playing with the selection menu, check the "Selection halos" box in the submenu. Once checked, selected atoms will be shown with yellow circles around them. Try Select->Protein->By residue name->Ala to see all the alanine residues in the protein. Then, try something else like selecting all sulfur atoms in the structure. Each new selection will unselect previous selections.
- Change representation: The "style" submenu allows you to change how the selected atoms are represented. Try first selecting all alanine residues, and the using the options in Style->Atoms>100% Van der Waals to show the selected atoms in a spacefilling representation.
- Change colors: The "color" submenu allows you to choose colors for the selected atoms (and the other drawing objects such as secondary structure cartoons associated with those atoms). Try making everything pink by selecting all atoms and then using Color->Atoms->Violet
- Center on an atom: If you want to explore a part the depicted struture in detail, it makes sense to change the center of rotation. Use Set picking->Center and then click on an atom in the region of interest. Now, the atom will be the new center of rotation (i.e. not move while you rotate the molecule) and will stay in the picture no matter how far you zoom in. Try it. Once you have defined a new center of rotation, you might want to turn off the centering with Set picking->None (the default behaviour). Otherwise, you will recenter everytime you click on an atom.
- Add labels: To add labels indicating the residue name and number, use Set picking->Label. Clicking on any atom will add a label, and clicking a second time will delete it again.
Using the console
The console is a way to pass any command to Jmol. As a casual user of Jmol, you only need to know a handful of commands not available through the menu. If you become a frequent user of Jmol, you might stop using the menu and type commands instead once you are familiar with them.
- Opening the console: Use the menu item "Console" to open the menu. Try it.
- Finding a residue: If you want to find a specific residue in a structure and you know the residue number, say residue 372, type "center 372" in the console. You can also select it by typing "select 372", and then change how it is represented in the 3D figure by using the menu.
- Selecting multiple parts of the molecule: When using the menu to select, each new selection command cancels the old one. Using the console, you can type something like "selected selected and 433" to add residue 433 to your selection. You can also select multiple parts of the structure in a single command like "select (42, 67, 82) and sidechain and _C", which would select all carbon atoms in the side chain of residues 42, 67 and 82. You can learn common selection command in this tutorial. The complete set of selection commands is explained in the Jmol manual.
- Showing hydrogen bond: Select the entire structure or parts you are interested in (e.g. "select mainchain and helix"), then type "hbonds calculate" in the console. This will calculate possible hydrogen bonds and display them.
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