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Table I.

The RMS deviationsa

BoundUnbound
BackboneHeavy atomsBackboneHeavy atoms
Secondary structureb 0.79 1.26 0.56 1.00 
α1–α2 domain 1.12 1.54 0.76 1.33 
Peptide 1.15 2.21c 0.83 2.73c 
BoundUnbound
BackboneHeavy atomsBackboneHeavy atoms
Secondary structureb 0.79 1.26 0.56 1.00 
α1–α2 domain 1.12 1.54 0.76 1.33 
Peptide 1.15 2.21c 0.83 2.73c 
a

The RMS deviations (Å) between the mean structures obtained from the TCR-Tax(P6)-MHC and TCR-Tax(A6)-MHC simulations and from the Tax(P6)-MHC and Tax(A6)-MHC simulations.

b

α-helices and β-sheets of the α1–α2 domain.

c

For the sixth residues, the Ala and Pro backbones and their Cβ atoms are included in calculations.

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