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: [EMAIL PROTECTED]
pgp1f8vdBWDF0.pgp
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