手法: torsion angle dynamics / ソフトェア番号: 1 詳細: The structure was determined using NOEs and dihedral angles data. Tetrahedral geometry of the zinc coordination was assumed involving only the thiol groups of C6 and C9 and the NE2 atom of ...詳細: The structure was determined using NOEs and dihedral angles data. Tetrahedral geometry of the zinc coordination was assumed involving only the thiol groups of C6 and C9 and the NE2 atom of H22. Of the 200 calculated conformers, the 80 conformers with the lowest total energy were refined in water. The 10 refined conformers of lowest energy represent the final ensemble.
NMR constraints
Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 11 / Protein psi angle constraints total count: 0
代表構造
選択基準: closest to the average
NMRアンサンブル
コンフォーマー選択の基準: structures with the lowest energy 計算したコンフォーマーの数: 200 / 登録したコンフォーマーの数: 10