手法: torsion angle dynamics / ソフトェア番号: 1 詳細: 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
NOE constraints total: 382 / NOE intraresidue total count: 197 / NOE long range total count: 20 / NOE medium range total count: 56 / NOE sequential total count: 109 / Hydrogen bond constraints total count: 8
代表構造
選択基準: lowest energy
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 / Maximum lower distance constraint violation: 0 Å / Maximum upper distance constraint violation: 0.333 Å
NMR ensemble rms
Distance rms dev: 0.024 Å / Distance rms dev error: 0.002 Å