[Xplor-nih] ANI atoms after structure calculation

[Marco Roeben]

Hi everybody,

xplor-nih adds these lines in my pdb file after the simulated annealing.

ATOM    121  X   ANI   500      -0.514  -1.098  -0.555  1.00  1.00      AXIS
ATOM    122  Y   ANI   500      -0.252  -2.006   0.496  1.00  1.00      AXIS
ATOM    123  Z   ANI   500       0.594  -0.890   0.299  1.00  1.00      AXIS
ATOM    124  OO  ANI   500       0.274  -1.645  -0.274  1.00  1.00      AXIS
ATOM    125  OO2 ANI   500       0.274  -1.645  -0.274  1.00  1.00      AXIS
ATOM    126  PA1 ANI   500      -0.023  -0.992  -0.970  1.00  1.00      AXIS
ATOM    127  PA2 ANI   500      -0.544  -1.183  -0.616  1.00  1.00      AXIS

I have no clue why xplor is doing this. My annealing script ist based on 
xplor-nih/eginput/gb1_rdc/anneal.py.

Hopefully the answer isn't too obviously...


best regards

Marco

-- 
Dipl. Chem. Marco Röben
Leibniz-Institut für Molekulare Pharmakologie Berlin (FMP)
Abt.: NMR-unterstützte Strukturforschung
Robert-Rössle-Str. 10
D-13125 Berlin
Tel: 030-94793224
Fax: 030-94793169
mail: roeben at fmp-berlin.de
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