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Contents
 
Introduction
How To Guide
Getting Started
Molecular Graphics
Slides and Documents
ActiveICM
Movie Making
Sequences & Alignments
Protein Structure Analysis
Protein Superposition
Crystallographic Analysis
Homology & Modeling
3D Predict
 Assign Helices and Strands
 Protein Health
 Local Flexibility
 Protein-Protein Interface Prediction
 Identify Ligand Pockets
Molecular Mechanics
Cheminformatics
Chemsitry Menu
Docking
Ligand Editor
Tables
Local Databases
FAQs
Tutorials
 
Index
PrevICM User's Guide
13.3 Local Flexibility
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This option systematically samples rotamers for each residue side-chain in the input selection and uses resulting conformational ensembles to evaluate energy-weighted RMSDs for every side-chain atom. These are stored in the 'field' values on atoms and can be used for example to color the structure by side-chain flexibility. Conformational entropy for each residue side-chain is also calculated and stored in a table. If l_entropyBfactor flag is on, the atom rmsds are normalized within the residue to reflect its total conformational entropy. If l_bfactor flag is set, the bfactors are reset to the same values that are placed in the atom 'field', and occupancy is set to be inversely proportional to it ( O=1/(1+2*rmsd) )

  • Read pdb file (File/Open or PDB Search Tab).
  • Convert to an ICM Object.
  • Tools/3D Predict/Local Flexibility


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