Fig. 3.

The local fluctuations around the native structure of members of the transition-state ensemble as measured by the mean square deviation (MSD) of residues as function of temperature [i.e., T = 1.86 (‡_early), 196 (‡_middle), and 2.06 (‡_late) represented as black, red, and blue, respectively] and residue sequence number. The fluctuation of a given residue constituting the fold barrier is given by the convariance matrix B, where B_ij = a⁻²〈(r_i − 〈r_i〉)(r_j − 〈r_j〉)〉 and a is a scaling factor equal to 3.8 Å. The cofactor is represented by the set of triangles in the right lower corner. (Inset) Formation of the primary coordination sphere: the five copper ligands, His-46 (orange), Gly-45 (green), Cys-112 (cyan), His-117 (red), Met-121 (purple), and the cofactor (yellow).