ZINDO Absorption Energy Calculations.

Energies are given in eV, wavelengths in nm in parentheses. All geometries were optimized within the protein environment using a QM/MM DFT approach.a. Cluster including the chromophore, R92, S/C143, R197, E215, Wat1, and Wat4.b. Anionic in mKateS158A and GmKatepH10, neutral in GmKatepH7.c. Cluster 1 includes the chromophore, R92, R197, E215, and Wat4.d. Cluster 2 includes the chromophore, S/C143, and Wat1.能量以电子伏特（eV）为单位，波长以纳米（nm）为单位，标注于括号中。所有几何构型均在蛋白质环境下，采用量子力学/分子力学（QM/MM）结合密度泛函理论（DFT）的方法完成优化。 a. 包含生色团、R92、S/C143、R197、E215、Wat1及Wat4的团簇。 b. 在mKateS158A与GmKatepH10中呈阴离子态，在GmKatepH7中呈中性态。 c. 团簇1包含生色团、R92、R197、E215及Wat4。 d. 团簇2包含生色团、S/C143及Wat1。