Difference between revisions of "MSL Programs:getDihedrals"
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==getDihedrals== | ==getDihedrals== | ||
| − | A program to print out the dihedral angles of an input structure. Prints out backbone angles (phi/psi) and side chain angles (chi1-4). Optionally, will analyze each residue and report phi/psi probabilities and propensities, given a table of phi/psi counts. A table of phi/psi counts is provided in MSL ( found in MSLROOT/tables/phiPsiCounts.txt). | + | A program to print out the dihedral angles of an input structure. Prints out backbone angles (phi/psi) and side chain angles (chi1-4). Optionally, will analyze each residue and report phi/psi probabilities and propensities, given a table of phi/psi counts. A table of phi/psi counts is provided in MSL ( found in MSLROOT/tables/phiPsiCounts.txt). Another feature is it will print out " ---- MISSING ATOMS ---- " when a side chain is missing expected atoms. |
==Options== | ==Options== | ||
Revision as of 16:44, 31 March 2010
getDihedrals
A program to print out the dihedral angles of an input structure. Prints out backbone angles (phi/psi) and side chain angles (chi1-4). Optionally, will analyze each residue and report phi/psi probabilities and propensities, given a table of phi/psi counts. A table of phi/psi counts is provided in MSL ( found in MSLROOT/tables/phiPsiCounts.txt). Another feature is it will print out " ---- MISSING ATOMS ---- " when a side chain is missing expected atoms.
Options
--pdb FILE.pdb PDB structure to analyze --phiPsiTable TABLE Optional. Takes a phi/psi count table ( one is found in MSLROOT/tables/phiPsiCounts.txt)
Examples
> getDihedrals --pdb ~/Downloads/1MEL.pdb FILE CHAIN RESNUM RESICODE RESNAME PHI PSI CHI1 CHI2 CHI3 CHI4 1MEL A 2 VAL 0.000 0.000 -48.33 1MEL A 3 GLN -128.498 151.922 -54.54 175.87 2.40 1MEL A 4 LEU -136.093 119.977 -67.95 -161.64 1MEL A 5 GLN -122.931 106.282 -150.95 62.25 -96.60 1MEL A 6 ALA -81.301 160.911 1MEL A 7 SER -147.966 163.295 -65.97 1MEL A 8 GLY 102.273 -155.926 1MEL A 9 GLY 74.483 176.706 1MEL A 10 GLY 134.495 -148.689 1MEL A 11 SER -120.655 155.091 53.03 1MEL A 12 VAL -163.582 160.626 49.84 1MEL A 13 GLN -84.856 148.937 -174.85 175.80 -96.60 ....
