手法: simulated annealing, molecular dynamics, torsion angle dynamics ソフトェア番号: 1 詳細: The structures were computed using default ARIA parameters, with qrelax set to false. 430 manually assigned NOE distance restraints were included, and qshift and qexclude were set to false ...詳細: The structures were computed using default ARIA parameters, with qrelax set to false. 430 manually assigned NOE distance restraints were included, and qshift and qexclude were set to false for the manually assigned NOEs. ARIA assigned 1140 unambiguous and 435 ambiguous NOE distance restraints. 51 dihedral restraints, 46 hydrogen bond restraints, and 36 backbone amide residual dipolar couplings were also used in the calculation.
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: 20 / 登録したコンフォーマーの数: 7