Mark Williamson wrote:
> 1 AAL 1 ALA N 56 -0.300000 14.0070 0
> 0.00000 -0.301140E-02
>
> when in fact it is getting:
> 1 P1 1 ALA N NH3 -0.300000 14.0070 0
>
> Note the difference in fields containing 56 and NH2.
Sorry, typo: 56 and NH3
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Received on Thu Feb 18 2010 - 18:30:03 PST
