WEBSERVER FOR FRAGMENTS: http://robetta.bakerlab.org/fragmentsubmit.jsp TO MAKE FRAGMENTS LOCALLY WITH make_fragments.pl: 0. Setup-- Configure paths at the top of make_fragments.pl PSI-BLAST must be installed locally 1. Obtain a fasta file for the desired sequence. This file must have 60 characters/line with no white space. First line can be a comment starting with the '>' character. 2. Obtain secondary structure predictions from web servers, or setup shareware locally so that make_fragment.pl can run secondary structure predictions locally. The fragment maker can use predictions from psipred (.jones or .psipred extension), PhD (.phd) and SAM-T99 rdb format (.rdb) and jufo (.jufo). Up to three predictions can be used. At least one must be used. The getSSpred.pl script can be used to obtain predictions off the web. Edit the config portion of this script to include your email address and to include the correct path to the httpget script. To use this script, provide the fasta filename and the desired method. (invoke the command without arguments to see the usage explanation). Retrieve the secondary structure predictions from your email mail box. 3. Prepare files with NMR data- these include .cst and .dpl files that are the same files that rosetta uses, and the .chsft_in file that contains chemical shift information. See the file 'data_formats.README' for the formatting information. 4. Run make_fragments.pl. Invoke without arguments for usage options. Likely the only argument you need to provide is the fasta file. If you want to exclude homologous seqeunces from the fragment search, add the -nohoms argument. Note that if you want to exclude homologs from the chemical shift/TALOS search, you need to edit the talos database. See the README in the chemshift_source directory for instructions. If you do not have a particular type of secondary structure prediction (say the .jufo file) and you do NOT want make_fragments to try to run the method locally, use the -nojufo option. NOTES: 1. name all your files with a five character base name followed by the appropriate extension. The base-name should be the four-letter pdb code and 1 letter chain id. 2 See also the nnmake.README a listing of the files involved in the fragment process 3. If a pdb file is in the directory you're making fragments in, nnmake will evaluate the fragment match to the pdb. Note that if the pdbfile disagrees with the fasta file, the program will detect an error and stop