MacroModel Quick Start Guide - ISP

Chapter 2: Using Maestro3. In the Sets tab, select User-defined from the list on the left, then select ligand from theUser-defined list in the center.4. Click Add.5. In the Residue tab, select Residue Type from the list on the left, then select GLY from theResidue Type list in the center.6. Click Add, then OK to define the lig_or_gly set.Set 7: All glycine residues in the lig+5A setCreate a set containing only atoms in the glycine residues within the lig+5A set:1. Create a new set named lig_and_gly.2. Under Atoms for set, click Select.The Atom Selection dialog box opens.3. In the Sets tab, select User-defined from the list on the left, then select glycine from theUser-defined list in the center.4. Click Add.5. In the Sets tab, select User-defined from the list on the left, then select lig+5A from theUser-defined list in the center.6. Click Intersect, then OK to define the lig_and_gly set.2.10 Filtering Structures: SortingIt is often useful to identify subsets of a group of structures based on properties such as energyor dihedral angle, which can be stored as properties in the Project Table. Energetic propertiesare generated from the results of calculations and incorporated automatically into the ProjectTable. In addition, geometric properties can be created from the Measurements panel andapplied to selected entries in the Project Table by selecting Create property for selected entrieswhen making the measurement selection.Once the properties have been incorporated into the Project Table, you may use the Sortfacility to sort the structures in the Project Table by property value in increasing or decreasingorder.MacroModel 9.7 Quick Start Guide 25