int -> pdb conversion

Dombo Journal Est. 1893 dumbo at xray.bmc.uu.se
Fri Jul 10 14:33:44 EST 1998


In article <3PQIT1$qem at bbs.life.nthu.edu.tw>,
mjhsieh.bbs at bbs.life.nthu.edu.tw (Á©sèû) wrote:

;->
;->Hmm, thanx for your information, I had written a program myself after
;->that day. It needs effort to deal witheularian angles.
;->
;->Seems that dihedral angle can't exactly determine the coordinate. :-)
;->

(1) for internal coordinates to work, you'll need bond lengths,
    bond angles, and dihedral angles - if you assume "ideal"
    values for bond lengths and angles, errors will accumulate
    and once you get to the C-terminus the result may be quite
    large

(2) if you have the correct bond lengths, angles, and dihedrals,
    you still need the coordinates of one of the atoms if you
    want to reproduce the exact orientation/translation of the
    molecule (probably only relevant for crystal structures)

--cd
-----------------------------------------------------------
Gerard J. Kleywegt
Department of Molecular Biology, Biomedical Centre,
Uppsala University, Uppsala, SWEDEN
mailto:gerard at xray.bmc.uu.se *** http://alpha2.bmc.uu.se/usf/




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