[sharp-discuss] Cannot read iron sulfur cluster info in sphcluster file

[ClAuS Flensburg]

Dear Thomas,

On Fri, Jan 15, 2016 at 10:43:51AM +0100, Thomas Barends wrote:
> Dear all,
> I have a protein with several iron sulfur clusters, which are easily
> found by autoSHARP. From those sites I then made a SIN file placing
> an F4eS4 cluster at each site. However, when I then start it, I
> quickly get the following error message:
> 
> 
>      ***SHARP-ERR-0001: LOOK_SPHCLUSTER: No library info for TAG =
>      Fe4S4:Fe ***
> 
> However, the sphcluster file in /home/sharp/database ends with this:
> 
> # Fe4S4:Fe is the iron part of Fe4S4 Fe4S4:Fe 4 1.66 1.66 1.66 1.66
> # Fe4S4:S is the sulfur part of Fe4S4 Fe4S4:S 4 2.21 2.21 2.21 2.21
> 
> Can anyone tell me what I am doing wrong?

it looks like you are adding Fe4S4 cluster information by editing the
distributed sphcluster file. Perhaps the editor has messed this up,
since you need a couple of newlines for this to work.

Each part consists of four lines:

====
1: # comment line
2: tag
3: count of values to follow on next line
4: values
====

so try adding the following lines:

====
# Fe4S4:Fe is the iron part of Fe4S4
Fe4S4:Fe
4
 1.66 1.66 1.66 1.66
# Fe4S4:S is the sulfur part of Fe4S4
Fe4S4:S
4
 2.21 2.21 2.21 2.21
====


Does this work?


Best regards,

ClAuS & Clemens (for sharp-develop)