Table 3.

Energies of WT and redesigned CaM—target complexes^*

	smMLCK	skMLCK	CaMKI	CaMKII†	CaMKK
CaMwt	—579.4	—510.5	—704.8	—612.0	—748.4
CaMcore	—621.3	—494.3	>1,000‡	—478.2	—731.7
CaMmodboundarybias	—649.4	—481.8	>1,000‡	—472.5	—706.3

^*The energies of CaM_wt and the redesigned CaM variants were calculated in context of the available structures for CaM—target complexes by using the set of positions shown in Table 1. All calculations were carried out by using no biasing of the energy function, the larger rotamer library, a dielectric constant of 4r, and the Dead-End Elimination theorem (28, 29)

^†CaM residues 74—83 are missing from the crystal structure of the CaM—CaMKII complex and, hence, were omitted from the calculations

^‡The large energy is due to a van der Waals clash between Tyr-84 on CaM and Ala-154 on CaMKI, which results from the fixed backbone approximation used in the calculations