Isn't this a mismatch of 'XYZ' with internal coords? It's not
important if loading all coords via pdb, but could be a problem
if using the template directly or if atoms missing from pdb are
added using the template.
Bill
> 0 0 2
>
>This is a remark line
>molecule.res
>RET XYZ 0
>CORRECT OMIT DU BEG
> 0.0000
> 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
> 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
> 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
> 4 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.020
> 5 H14 h1 E 4 3 2 1.111 115.781 -180.000 0.078
> 6 H15 h1 E 4 3 2 1.110 114.884 -59.895 0.086
> 7 H16 h1 E 4 3 2 1.110 114.884 59.895 0.085
> 8 N1 n3 M 4 3 2 1.429 0.000 -90.000 -0.299
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Received on Tue Jun 08 2004 - 19:53:00 PDT
