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Rotamers file

This file contains the list of all rotamers at all positions for a protein structure that is to be used in the multistate protein design procedure performed by SPRINT.

Each line contains the details for a specific rotamer of a specific amino acid at a specific position in the protein.
Every line corresponds to a rotamer whose self energies and interaction energies are described in the corresponding rotamer energies file.

Each line consists of 8 fields:
  1. "Y" OR "N": Y - the particular rotamer should be included in the calculations; N - the rotamer should be excluded from the calculations, even though it appears in the rotamer energies file (required).
  2. The chain ID of the particular rotamer (required).
  3. The residue number of the particular rotamer (required).
  4. The amino acid type of the particular rotamer (required).
  5. The first side-chain dihedral angle (χ1) of the rotamer (optional).
  6. The second side-chain dihedral angle (χ2) of the rotamer (optional).
  7. The third side-chain dihedral angle (χ3) of the rotamer (optional).
  8. The fourth side-chain dihedral angle (χ4) of the rotamer (optional).

For example, the following lines provide 4 rotamers, all of which will be included in the calculations ("Y").
The first two are rotamers of aspartate (D) and glutamate (E) at position A165, and the second two are rotamers of isoleucine (I) and lysine (K) at position B10: 
Y	A	165	D	  -64.1990   66.8610
Y	A	165	E	 -176.5310  177.7820    0.1880
Y	B	10	I	   58.3970  171.4800
Y	B	10	K	  -67.7960 -178.3790 -177.9850 -179.2580


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