Structure
The Structure menu provides access to functionality to create and analyse restraints and their violations in structures, view structures, analyse ensembles and validate structures.
Make Distance Restraints
Opens the Structure: Make Distance Restraints popup. This popup allows the creation of distance restraints from peak lists with a variety of different settings. It includes advanced options like network anchoring, a powerful method to increase the reliability of the distance restraint definitions.
Restraints and Violations
Opens the popup Structure: Restraints and Violations, which provides the interface to view and analyze all the restraint violations. It allows to view restraints for specific peaks, displays restraints on the structure, delete restraints, export ARIA lists, etcetera.
Structure Viewer
Opens the Structure: Structure Viewer popup, which provides a graphical representation of any structure that is loaded into the current project. This popup is the one that CcpNmr Analysis uses to display connections associated with peaks, constraints and NOE assignment possibilities. Thus, any structural view will be altered when any of these functions is used.
Structure Ensembles
Opens the Structure: Structure Ensembles popup. This popup provides access to functions to analyze structure ensembles. Ensembles can be imported into the project, RMSDs calculated and displayed on the structure using the structure viewer. Specific information for each residue is available, such as phi and psi angles in proteins and their classification in the Ramachandran plot.
DANGLE: Predict Dihedrals
Opens the DANGLE popup. DANGLE is a program that allows to derive dihedral angle restraints for proteins in a similar manner to the program TALOS; i.e. it matches a chemical shift & sequence query to a structural database of known PHI/PSI angles and chemical shifts.
CING: Validate Structures
Opens the CING Setup popup. CING provides a common interface for NMR structure validation, which is particularly useful for running structure validation and the graphical display of validation results. From the CING Setup popup, structures and restraints can be directly sent to the CING server for structure and restraint validation.