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Structure of the pMHC trimer {#S0003-S2003}
—————————-

The structure of the pMHC trimer (P14, HLA-A\*0201-ILTV) was determined based on the crystal structure of the complex of pMHC tetramer (P14, HLA-A\*0201-KLVALGINAV) with CTL (PDB: 4XG4) \[[25](#CIT0025)\]. Models for the HLA-A\*0201, ILTV and HLA-A\*2402 were generated using the crystal structure of the HLA-A\*0201/HBV-HBsAg complex (PDB: 2QYN) \[[42](#CIT0042)\]. To define the binding orientation of the pMHC trimer, the proline residues involved in the formation of the crystal contacts with the crystallization components were removed for the pMHC trimer and the superimposed models were created based on their root-mean-square deviations (RMSD). Modifications were applied using Coot \[[52](#CIT0052)\].

Structure of the pMHC tetramer {#S0003-S2004}
——————————

The pMHC tetramer (P14, HLA-A\*0201-ILTV) was modeled based on the pMHC trimer (P14, HLA-A\*0201-ILTV) and predicted to form a TCR binding structure. The positions of the MHC and pMHC at the TCR binding interface were determined by superimposing a model of the HLA-A\*0201-ILTV complex with a crystal structure of the pMHC dimer complex (PDB: 4HNV) \[[25](#CIT0025)\], generated using UCSF Chimera \[[53](#CIT0053)\]. Molecular graphics were generated using UCSF Chimera \[[53](#CIT0053)\].

MHC-TCR calculation of TCR-pMHC interaction {#S0003-S2005}
——————————————-

To estimate the interaction strength of the TCR and pM
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