Thank you all. I had forgotten about checking pdb record formats..
Eleanor
It works when you follow the rules!
On 10/04/2011 05:05 PM, Frances C. Bernstein wrote:
I checked back and the 1992 format decscription did not use
columns 77 - 80 for ATOM/HETATM records. But the 1996 document
did use
I checked back and the 1992 format decscription did not use
columns 77 - 80 for ATOM/HETATM records. But the 1996 document
did use them. I then checked the old Newsletters and the proposed
use of columns 77 - 80 was discussed in April 1995.
Frances
===
On Tue, Oct 4, 2011 at 4:41 PM, Eleanor Dodson wrote:
> OK
>
> So the ATOM TYPE has ZN O C S etc in column 77/78 and the +2 etc in 79/80
>
> Is there any documentation for this?
>
> E
Yes, see:
ftp://ftp.wwpdb.org/pub/pdb/doc/format_descriptions/Format_v33_A4.pdf
Though this has been the forma
I think it is a pdb rule. Here are some of the rules:
http://www.wwpdb.org/documentation/format33/sect9.html
Charges (confusingly) could be 2+ etc.
Regards
Garib
On 4 Oct 2011, at 16:41, Eleanor Dodson wrote:
> OK
>
> So the ATOM TYPE has ZN O C S etc in column 77/78 and the +2 etc in 79/80
OK
So the ATOM TYPE has ZN O C S etc in column 77/78 and the +2 etc in 79/80
Is there any documentation for this?
E
On 10/04/2011 03:56 PM, Garib N Murshudov wrote:
If you will put element names in correct positions then refmac may have a
chance to find it. Here is corrected positions:
AT
If you will put element names in correct positions then refmac may have a
chance to find it. Here is corrected positions:
ATOM 1893 O HOH A 258 -8.934 52.268 49.467 0.00 66.53 O
ATOM 1894 ZNZN B 1 -10.456 38.580 26.267 1.00 57.36 ZN+2
ATOM 1895 O
Can anyone advise me how to get the Zn+2 formfactor from atomsf.lib
The input coordinate is given atom type ZN+2 but the formfactor is that
for Zn:
I changed the atom name to Zn+2 but that made no difference...
ATOM 1893 O UNK A 258 -8.934 52.268 49.467 0.00 66.53
O
ATOM 1
