Figure 2
Cα RMSD and average energy vs. time. Points represent the Cα RMSD, solid lines are the least-squares fit to the average of the total system potential energy calculated in 0.1-ns blocks (<TOTE>0.1 ns), and dashed lines are located at <TOTE<0.1 ns ± 2*SEM, where SEM is the standard-error-of-the-mean in the total energy for the 0.1-ns block as calculated from the average energies of the 50 successive 0.002-ns intervals in that block. The energies for each system have been offset by a constant for clarity. A) The N-SH2 system as constructed from the isolated N-SH2 crystal coordinates (1AYD:N-SH2). B) The N-SH2 system from the SHP-2 coordinates (2SHP:N-SH2). C) The entire SHP-2 protein using the SHP-2 coordinates (2SHP:SHP-2). RMSD values are calculated relative to the respective X-ray crystal coordinates after Cα-atom least-squares alignment.