Table 1.
M116C-CN | ||
---|---|---|
QM Residues | RMSD(EQU)b | RMSD(No Ligand)b |
Probe Only | 4.96 | 5.64 |
H2O | 3.75 | 5.18 |
40/H2O | 0.71 | 0.97 |
103/H2O | 3.41 | 5.06 |
40/103/H2O | 0.98 | 0.64 |
40/57/H2O | 0.79 | 0.94 |
F86C-CN | ||
QM Residues | RMSD(EQU)c | RMSD(No Ligand)d |
Probe Only | 16.14 | 13.05 |
84 | 16.20 | 13.07 |
103 | 2.55 | 2.15 |
84/103 | 0.85 | 0.56 |
RMSD given for a set of 500 configurations in units of cm−1. All calculations include the probe in the QM region.
For the M116C-CN system, the entire active site is defined to include the thiocyanate probe, Tyr16, Tyr32, Asn40, Tyr57, Asp103, the nearest active-site water molecule, and EQU when it is present.
For the F86C-CN system with bound EQU, the entire active site is defined to include the thiocyanate probe, Met84, Asp103, and EQU.
For the F86C-CN system with no ligand in the active site, the entire active site is defined to include the thiocyanate probe, Met84, Asp103, and 2 water molecules.