Reply To: Docking an iron atom to a peptide

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January 27, 2011 at 2:09 am #4868
Anonymous

    You should be getting 18 libraries out of bbdep02.May.sortlib. There are 18 canonical residue types (CDEFHIKLMNPQRSTVWY) that have Dunbrack libraries. Alanine and cysteine don’t have rotamers, thus, no library. Something is horribly wrong if you’re getting 10.

    I’ve never seen the error before but I suspect the file is corrupted. Look at bbdep02.May.sortlib, it should have this md5 and size in bytes:
    > md5sum bbdep02.May.sortlib
    ff356363d20f99fcbcb98b173fb316f8 bbdep02.May.sortlib

    >ls -l bbdep02.May.sortlib
    -rw-r–r– 1 smlewis smlewis 50417532 2008-05-02 10:31 bbdep02.May.sortlib

    Also try deleting the file Dunbrack02.lib.bin if it is present. (It is a locally-generated binary version of the text version (the bbdep02 file) which loads in fractional seconds instead of many seconds)