of H3 loop - Accelrys
of H3 loop - Accelrys
of H3 loop - Accelrys
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
22<br />
Loop refinement<br />
Mutate <strong>H3</strong>-<strong>loop</strong> to Ala<br />
Side Chain refinement <strong>of</strong> residues within<br />
8Å radius (ChiRotor*)<br />
Mutate <strong>H3</strong>-<strong>loop</strong> residues back<br />
Loop Refinement (LOOPER**) <strong>of</strong> <strong>H3</strong> <strong>loop</strong><br />
Case:<br />
Pre-Ref.<br />
bb RMSD<br />
Post-Ref.<br />
bb RMSD<br />
No Neighbor<br />
opt.<br />
4.11Å<br />
3.81Å sol #1<br />
3.02Å sol#3<br />
Neighbor opt.<br />
4.11Å<br />
1.79Å sol #1 (3)<br />
1.54Å sol #21 (25)<br />
*Spassov, V. et al. Protein Science. 16:1-13 2007<br />
** Spassov, V. et al. (manuscript)<br />
2aab crystal<br />
struct.<br />
1.30Å<br />
X-ray structure<br />
post-refined<br />
pre-refined<br />
side view<br />
top view
Change language