手法: simulated annealing / ソフトェア番号: 1 詳細: Distance restraints (NOEs and hydrogen bonds) were taken from the data used for the stefin A monomer structure (Martin et al., 1995), except those involving residues V48-G50 and N77-L80 where ...詳細: Distance restraints (NOEs and hydrogen bonds) were taken from the data used for the stefin A monomer structure (Martin et al., 1995), except those involving residues V48-G50 and N77-L80 where chemical shift perturbation was observed following resonance assignment. The NOEs were specified as intermolecular and intramolecular according to domain-swapped topology inferred from isotope filtering experiments. An additional hydrogen bond restraint was included between 48 and 50 based on evidence from protection experiments on the dimer (Jerala and Zerovnik, 1999). Dihedral restraints (phi and psi) were determined using the 1H-alpha, 15N, 13C-alpha, 13C-beta and 13C' chemical shifts and the program TALOS (Cornilescu et al., 1999). Where TALOS gave a `poor' match, the experimental phi dihedral angle was taken from the data used for the stefin A monomer structure calculation.