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Hi,
I am trying to add oxidized cysteine in refinement. There is a complete
description of an appropriate residue in standard monomer library, and I am
trying to use it using MODRES with RENAME option like that:
MODRES MOD1 CYS A 137 CSO
RENAME
and in the coordinate file:
ATOM 1038 N CYS A 137 33.895 -19.576 7.908 1.00 17.39
N
ATOM 1039 CA CYS A 137 33.698 -20.581 8.910 1.00 19.35
C
ATOM 1040 CB CYS A 137 32.233 -21.005 8.987 1.00 21.42
C
ATOM 1041 SG CYS A 137 31.255 -19.666 9.706 1.00 31.06
S
ATOM 1042 OD CYS A 137 31.951 -19.213 11.347 1.00 31.06
S
ATOM 1043 C CYS A 137 34.626 -21.797 8.661 1.00 17.11
C
ATOM 1044 O CYS A 137 35.249 -22.264 9.550 1.00 15.94
O
When running refmac I get an error messege:
I am reading library. Please wait.
mon_lib.cif
WARNING : residue: CSO 137 chain:AA
different element name: file:"S " dict:"O "
I checked the library and it seems to be fine. I do not understand what is
the problem?
Some people recommend to use modification or links, but the documentation is
very sparse.
Can someone help me? If someone has an example of what has worked for them?
Thanks Kurt.
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