# tcr_docking_angle
# Brian Pierce 10/18/17
# updated in 2020

Be sure to install the GNU Scientific Library (GSL) prior to compilation.

To compile, type "make". You may need to first recompile the required FAST library in the 
"fast" subdirectory.

This program takes in the structure of a TCR-peptide-MHC complex, containing only
TCR variable domain and MHC alpha1-alpha2 domains. It requires the TCR domains to be
numbered with the AHo numbering (Honegger and Plückthun JMB 2001), which can be performed
using the ANARCI tool (https://opig.stats.ox.ac.uk/webapps/sabdab-sabpred/sabpred/anarci/).
Also, this program assumes this chain naming convention for input PDBs:
A: MHC
B: MHC second chain (if Class II)
C: peptide
D: TCR alpha chain
E: TCR beta chain

THe output from this program includes re-oriented structures, as well as diagnostic
and informational output to the terminal. On the last line of output ("ANGLES:"), the
docking angle and incident angles are the first two numbers given, respectively, while
the third number is distance in Angstroms between TCR center and pMHC.