lsqkab\
WORKCD b.pdb \
REFRCD a.pdb \
RMSTAB lsq.tab\
LSQOP test.pdb\
<< 'END-lsqkab'
title I don't know what to use as a title
FIT WATOM 2746 TO 2749
MATCH 2774 TO 2777
#
output XYZ # ! output file LSQOP with new coords
end
'END-lsqkab'
exit
a.pdb
ATOM 2774 NA HEM 350
1.690 1.921 10.510 1.00 8.45
AHEM
ATOM 2775 NB HEM 350
4.361 0.940 10.333 1.00 7.40
AHEM
ATOM 2776 NC HEM 350
5.028 2.397 12.688 1.00 7.39
AHEM
ATOM 2777 ND HEM 350
2.324 3.204 12.953 1.00 7.91
AHEM
b.pdb
ATOM 2746 NA HEM 350
1.627 1.881 10.504 1.00 9.40
AHEM
ATOM 2747 NB HEM 350
4.294 0.892 10.330 1.00 7.06
AHEM
ATOM 2748 NC HEM 350
4.966 2.356 12.662 1.00 7.37
AHEM
ATOM 2749 ND HEM 350
2.244 3.146 12.939 1.00 9.77
AHEM
-- _________________________________________________________________ Gunnar I. Berglund, Dept. of Biochemistry, Biomedical Center, Uppsala University, Husargatan 3, Box 576, 751 23 Uppsala, Sweden tel: 46 18 471 4987; fax: 46 18 511 755; http://zorn.bmc.uu.se/ _________________________________________________________________