[phenixbb] heavy atom in pdb for refinement
crystallogrphy
qunwan1 at gmail.com
Fri Sep 11 14:49:51 PDT 2009
Hi,
I have Zn atoms in my pdb for refinement. However, it failed with the
following scripts. Do I have to create a libary of this heavy atom?
Number of atoms with unknown nonbonded energy type symbols: 6
"ATOM 1 Zn Zn Z 1 .*. Zn "
"ATOM 2 Zn Zn Z 2 .*. Zn "
"ATOM 3 Zn Zn Z 3 .*. Zn "
"ATOM 4 Zn Zn Z 4 .*. Zn "
"ATOM 5 Zn Zn Z 5 .*. Zn "
"ATOM 6 Zn Zn Z 6 .*. Zn "
Time building chain proxies: 1.78, per 1000 atoms: 0.45
Here is the format of my pdb:
.....
ATOM 1 Zn Zn Z 1 32.028 47.603 13.955 1.00 30.00
Zn
ATOM 2 Zn Zn Z 2 29.017 71.434 8.164 1.00 30.00
Zn
ATOM 3 Zn Zn Z 3 39.223 49.330 -6.810 1.00 30.00
Zn
ATOM 4 Zn Zn Z 4 24.811 89.144 -4.406 1.00 30.00
Zn
ATOM 5 Zn Zn Z 5 23.652 72.429 6.125 1.00 30.00
Zn
ATOM 6 Zn Zn Z 6 30.132 63.054 -31.918 1.00 30.00
Zn
TER 7 Zn 6
ATOM 10 CL CL L 1 20.125 63.405 10.719 1.00 30.00
CL
TER 11 CL 1
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20090911/9fd825f0/attachment-0003.htm>
More information about the phenixbb
mailing list