Dear Modellers,

I am using experimental NOE restraints to improve models in case of weak homology between a target and its template. The NOE restraint file was included as:

READ_RESTRAINTS FILE = 'nmr_2igh.rsr'

However, when the file contains many entries (>1000 restraints), the following error message occurs:

iup2crm_E> IUPAC atom not found in topology library: H act34___E> indpsd(i) out of range; ireal, natm: 0 2953

The MODELLER runs fine when number of NOE entries is smaller than 500, and the output model shows improvement when using NOE restraints. I assume for restraint file with "MODELLER12 VERSION: USER FORMAT" has an upper bound for number of allowed entries. Is there any way that I can get around this problem?

Thanks,

-Dong Xu http://compbio.ornl.gov/~nxy