Table 2.
values for key residues at every step of the reaction mechanism shown in Fig. 2.
| Residue | ΔΔE step1 | ΔΔE step2 | ΔΔE step3 | ΔΔE step4 | ΔΔE step5 | ΔΔE step6 |
| (kcal/mol) | (kcal/mol) | (kcal/mol) | (kcal/mol) | (kcal/mol) | (kcal/mol) | |
| His62 | 0.74 (1.42) | −16.35 (0.77) | 2.09 (1.13) | 0.50 (0.90) | 5.98 (1.54) | −3.37 (1.39) |
| Val63 | 0.01 (0.05) | −0.15 (0.04) | −0.05 (0.05) | −0.20 (0.05) | 0.10 (0.04) | 0.03 (0.05) |
| Arg176 | −2.12 (0.80) | −1.76 (0.84) | 3.47 (1.26) | 1.06 (1.29) | −8.97 (2.04) | 5.36 (1.24) |
| Asn201 | −2.32 (0.45) | −1.37 (0.46) | 0.12 (0.63) | 1.58 (0.48) | −6.40 (0.61) | 2.40 (0.94) |
| Tyr317 | −0.19 (0.61) | 3.18 (0.64) | −1.05 (0.63) | −0.49 (0.98) | −0.97 (0.54) | −0.82 (0.59) |
| Arg327 | −16.15 (1.92) | 4.72 (2.00) | −1.19 (1.75) | 5.31 (1.82) | 3.67 (2.39) | −8.10 (1.54) |
| Tyr395 | −4.29 (0.68) | 3.81 (0.51) | −0.41 (0.71) | −1.23 (1.04) | 1.76 (0.84) | −2.27 (1.63) |
| Arg423 | 2.78 (0.65) | −3.18 (1.21) | 5.01 (0.88) | 2.86 (0.88) | 6.53 (1.51) | 1.00 (1.60) |
| Tyr429 | −2.35 (0.65) | 1.28 (0.93) | 0.45 (0.96) | 1.31 (1.06) | −1.15 (0.80) | 0.60 (0.72) |
| Asn433 | 0.95 (0.42) | −1.26 (0.69) | −1.47 (0.41) | 1.88 (0.58) | −1.23 (0.47) | −0.30 (0.87) |
Numbers within parenthesis indicate the standard deviation of the energies.