...
- Look at the coordinates (3 and 2 atoms extracted from a protein structure)
- cd ~/038_toySystemWeightIntermolecularNoes
- cat triPepMod.pdb
- Print the content of the file on the screen
cat NOESYwhenDifferentExchangeRates.txt
(or you can extract these using: grep -A 5 "NOESY intensities s" outputKex5e*t10)
- Look at the last column, last two rows, corresponding to the ligand NOE signals and note their intensity for different exchange frequencies - between 5 Hz and 5 MHz
- What would be the consequence of "not so fast" exchange?
- for ligand structure calculation
- protein structure calculation
- protein-ligand distance extraction?
- experiment by modifying the parameters in parametersForKinMatrixDict.json (open in some text editor, such as vim)
- run ./proteinLigandCalcNOESY.py triPepMod.pdb
...