Heterogeneous X-ray Structures

This example compares experimental structural data analyzed using Principal Component Analysis (PCA) with the theoretical data predicted by Anisotropic Network Model (ANM):

• Calculations
  • Retrieve dataset
  • Set reference chain
  • Prepare ensemble
  • Save coordinates
  • PCA calculations
  • ANM calculations
  • Save your work
• Analysis
  • Synopsis
  • Variance along PCs
  • Collectivity of modes
  • PCA - ANM overlap
  • Save numeric data
• Plotting
  • Synopsis
  • Load data
  • PCA - ANM overlap
  • Square fluctuations
  • Projections
  • Cross-projections
• Visualization
  • Synopsis
  • Load data
  • Write NMD files