This should read - sorry abt the Email formatting!:
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
ie C O N etc start in column 14
things like HG, Cl, CA start in column 13
Eleanor
Garib Murshudov wrote:
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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:
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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
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