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Atoms with two letter names should be shifted to the left by one position. Residue names should be straightforward CA for calcium and CL for chlorine.
Garib On 28 Nov 2005, at 08:06, Dr.K.Sekar wrote:
*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Dear all, I am experiencing some problems while refining calcium and chloride ions using REFMAC. I woule like to know how to specify these atoms in the input PDB file. For example, I specified the atoms like the following ATOM 1994 OH2 HOH X 246 21.664 10.820 72.985 1.00101.60 O ATOM 1997 OH2 HOH X 247 21.612 -9.101 62.970 1.00 36.15 O ATOM 2000 OH2 HOH X 248 21.889 12.383 61.795 1.00 34.04 O ATOM 1006 CA CA2 124 31.494 7.328 62.977 1.00 12.64 ATOM 1007 CL CL1 125 34.618 12.041 77.686 1.00 12.64 END regards, Seka
