[ccp4bb]: COORDCONV in CCP4-4.1

[Qian Xu <qian@med-biophg.bu.edu>]

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Hi, there,

I am trying to run COORDCONV in CCP4-4.1 to convert the coordinates
of heavy atom sites from HA format to PDB format. The problem is that I
couldn't get any coordinates except CRYST1 and SCALEx cards, although the
program was done with "normal termination".

My command file is as follows,

coordconv  XYZIN hg.ha XYZOUT hg.pdb << END-convrnxp
INPUT HA
OUTPUT PDB ORTH 1
CELL  50.19  131.60   59.32   90.00  109.69   90.00
END
END-convrnxp

My HA file is:

 DERIV Hg
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO 19.73 4.00
 SCALE FPH1 0.9932 -0.1892
 ISOE 25.70 19.25 26.64 30.86 24.33 31.37 35.07 40.85
 ATOM1 Hg 0.099 0.526 0.129 0.644 BFAC 89.818
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM2 Hg 0.508 0.931 0.162 0.619 BFAC 92.032
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM3 Hg 0.094 0.546 0.065 0.415 BFAC 80.823
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM4 Hg 0.468 0.910 0.103 0.445 BFAC 108.644
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL

and the result is,

CRYST1   50.190  131.600   59.320  90.00 109.69  90.00
SCALE1      0.019924  0.000000  0.007130        0.00000
SCALE2      0.000000  0.007599  0.000000        0.00000
SCALE3      0.000000  0.000000  0.017905        0.00000
END

Anybody knows what's wrong?

regards,
Qian Xu, Ph.D. student
Dept. of Biophysics
Boston Univ. School of Medicine