MacroModel Quick Start Guide - ISP

Chapter 2: Using Maestroregion near the ligand. The atoms in the ligand do not need to be mapped, so they are excludedfrom the structure to map, but the ligand makes a logical center to place the bounding box.1. Open the Project Table panel (Open/Close project table toolbar button, choose ShowTable from the Project menu, or press CTRL+T).2. Click the In field of the 1err_htreat entry to display it in the Workspace.3. Choose Surface > Hydrophobic/philic from the Display menu.The Hydrophobic/philic Surfaces panel opens.4. In the Part of structure to map section, click Select.The Atom Selection dialog box opens.5. In the Molecule tab, choose Molecule Number from the list on the left and enter 3 in theMolecule Number text box.6. Click Add.7. Click Proximity to open the Proximity dialog box.8. Under Proximity, select Within and Angstroms, and enter 5.0 in the text box.9. Under Fill, select Residues and select Exclude source.Figure 2.10. The Hydrophobic/philic Surfaces panel.20MacroModel 9.7 Quick Start Guide