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. Author manuscript; available in PMC: 2008 Dec 11.
Published in final edited form as: J Am Chem Soc. 2006 Jul 26;128(29):9506–9517. doi: 10.1021/ja061620o

FIG. 5.

FIG. 5

Integrated ion-site radial distribution functions for Cl− ions relative to charged residues, polar residues and backbone atoms of hLtn under different simulation conditions (see Table I). Approximate (a) first and (b) second peak integration for Cl− around backbone nitrogen atoms; (c)-(d): the same set for Cl− around terminal atoms of positively charged residues (Nη1 and Nη2 for Arg and Nζ for Lys); (e)-(f): the same set for Cl− around atoms in the polar sidechains. The integration limits are taken to be 4 Å and 6 Å because they are the approximate locations for the first and second minima in the Cl− radial distribution functions around different protein sites. See Computational Methods for protein atoms used in the analysis; note that for (c) and (d), the backbone nitrogen of the positively charged amino end group is used for Val 1.