[ccp4bb]: watncs

[Jan Abendroth <Jan.Abendroth@uni-koeln.de>]

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Dear crystallographers,
I am trying to use watncs in order to get information about symmetry
related water in the six monomers. I used the skript below. 
I took the symmetry operators obtained from lsqkab and changed the
translation component from real to fractional. I used the symmetry
operations superimposing A->B, A->C, A->D, A->E, A->F.

The program however crashes with the following statement and dumps the
core:

> ##########################################################
> ##########################################################
> ##########################################################
> ### CCP PROGRAM SUITE: WATNCS      VERSION 4.0: 24/03/99##
> ##########################################################
> User: jab  Run date: 18/10/00  Run time: 7:39:55
>
>
> Please reference: Collaborative Computational Project, Number 4. 1994.
> "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
> as well as any specific reference in the program write-up.
>
>
><!--SUMMARY_END-->
>
> FORMATTED      SCRATCH file opened on unit   9
> Logical name: CHAR.CHA, Full name: CHAR.CHA
>
> Pick the non-crystallographic symmetric atoms in the coordinate.    


Now the questions:
- does anyone know why this progam crashed?
- do I need more symmetry-operators: f.ex: B->A or B->D ?
- are there limitations concerning number of protein residues (6*458) or
water molecules (some 3800)?
- does the program have some trouble with multiple conformations?

Thanks for any hints
Jan

***************************
** the script *************
***************************
#!/bin/bash -ef
watncs << eof | tee watncs.log
pdb     water.pdb
out     water-ncs.pdb
mol     protein.pdb
RELATE
         0.98293 -0.01077 -0.18366
        -0.01432 -0.99974 -0.01798
        -0.18341  0.02030 -0.98283
         0.08446  1.00558  0.48302
RELATE
         0.49358  0.86894 -0.03636
         0.86849 -0.49467 -0.03206
        -0.04584 -0.01575 -0.99882
        -0.48013  0.50054  0.34552
RELATE
         0.49680  0.85590  0.14359
        -0.86753  0.49432  0.05508
        -0.02384 -0.15194  0.98810
        -0.50119  0.49780  0.20591
RELATE
         0.49704  0.85668 -0.13801
         0.86627 -0.49910  0.02175
        -0.05025 -0.13036 -0.99019
        -0.36521  0.48627  0.87037
RELATE
         0.49111  0.87032  0.03674
        -0.86990  0.49221 -0.03171
        -0.04568 -0.01638  0.99882
        -0.53797  0.52330 -0.32461
error   0.5
least   3
chain   G H I J K L
group   G A
group   H B
group   I C
group   J D
group   K E
group   L F
number  1
num2    3000
eof

*************************
*************************

 -----------
Jan Abendroth
Institut fuer Biochemie
Universitaet Koeln
Zuelpicher Strasse 47
D-50674 Koeln

Tel: +49-(0)221 470 6455 (Labor)
                    6445 (Buero)
Fax: +49-(0)221 470 5092