Create and import a residue template

Instructions

Unusual or non-standard residues are found in the {Small Compounds} tab in the Molecule: Molecules popup. To create a residue template from the database in the {Small Compounds}:

• • Open the Molecule: Molecules popup.

  • Go to {Add Sequence}. Select the polymer data type in the “Polymer Type:” pulldown menu .

  • Choose/Select the residue of interest in the “Ccp codes:” pulldown menu and click [Append ”...”]. To create a residue template based on a standard residue type, you can also simply enter the letter(s) in ‘Sequence Input’.

  • Set “Destination Mol System:” to [<None>] and click [Add Sequence!].

If you want to set specific molecular properties go to {Sequences} (these properties can not be set/changed after a molecular system has been defined). After the molecule template has been created, we can translate it into a molecule, and create the chain and the molecular system (or add the molecule to an already existing molecular system). To do this:

• • Go to {Chains} and select:

    • The molecule template in “Template for new chain:”

    • The molecular system in “Mol System for new chain:”

  • Click [Make Chain From Template]

To upload your own residue template into CcpNmr Analysis, use the FormatConverter which is accessible through M: Other: FormatConverter. In the FormatConverter menu, click Import: Single files: Chemical Compounds and select mol, mol2 or pdb format. This raises the Project ‘...’: ... chemComps import popup where the import file can be selected and “Additional options” can be set. End by clicking [IMPORT].