TABLE 3.

Prediction of the sign of the experimental activity differences by single-point mutations of the peptide core amino acids using the scoring-matrix calculated based on the hydrogen bonds made by main chain atoms (SM-HB) and the number of non-bonded contacts (SM-C). The comparisons include data for the four strategies to extract information from the 2,000 backrub frames.

Strategy	Matches for SM-HB (%)	Matches for SM-C (%)
All the frames	0.553	0.501
Last half frames	0.518	0.464
Half frames with best energies	0.589	0.501
Best energy frame	0.464	0.518