Dear Mark,
Thank you for your quick and detailed explanation.
Balazs
Mark Williamson wrote:
> 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 - 23:30:03 PST
