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Hi all,
I am wondering if anyone could propose any solutions to my problem: I am using Refmac 4.0 and I am trying
unsuccessfully to insert ion metals
( Calcium and Manganese) in my pdb file.
The input file looks as follows at this specific
part:
ATOM 2214 MN IUM
B
240
29.813 11.768 45.332 1.00
30.08
B
ATOM 2215 CA IUM
B
241
26.948 11.566 48.495 1.00 20.07
B
and in my protin input file as:
VDWRADII 7 C 1 3.7
N 2 3.1 O 3 3.0
S 4 3.6 CA 7
3.8 MN 8 3.8
OW0 10 3.0
I am running the program and in the output pdb file the ions
disappear.
Apparently, the program mixes CA's of the main chain with CA (Calcium
ion)
I would apreciate if someone could offer any suggetions ( especially
the exact procedure to introduce the ions into
the pdb file ).
Thank you in advance
Kiki
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