CaM, PKA and DNA polymerase Iota: structures with various ions

These are final structures optimised with ORCA at the cc-pvdz level (aug-cc-pvdz for O, pp-cc-pvdz for heavy ions).Example ORCA input, for binding of Mn²⁺ to DNA polymerase iota:<pre>! M06 TIGHTOPT TIGHTSCF DEFGRID3 CC-PVDZ NORI D3ZERO MINIPRINT CPCM NUMFREQ<br>�SIS<br> NEWGTO O "AUG-CC-PVDZ" END<br>END<br>%GEOM MAXITER 1000 END<br>%CPCM SMD TRUE<br> SMDSOLVENT "WATER"<br>END<br>%PAL NPROCS 48 END<br>%MAXCORE 1000<br>*xyzfile -4 11 opt_mn_bs1.xyz<br></pre>