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See supplementary material at E-JCPSA6-137-016244 for starting models of solvated cysteine for the MXAN calculations, a comparison of the S K-edge spectra of L-cysteine from two different beam lines at SSRL, pH profile for dissolved L-cysteine, MXAN calculations with and without water molecules, DFT calculated models and xyz coordinates for the 1, 2, and 3 water models, tables showing Mulliken charges on atoms in the three different solvation models and Mulliken population analysis of L-cysteine and a comparison of TD-DFT computed S K-near-edge region of 0 water and 1 water models
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