手法: GLOBAL FOLD COMPUTATION BASED ON EXACT SOLUTIONS FROM RDCS, NOE ASSIGNMENT BASED ON HAUSDORFF-BASED PATTERN MATCHING, ENERGY-MINIMIZATION ソフトェア番号: 1 詳細: 1. ORIENTATIONS AND CONFORMATIONS OF SECONDARY STRUCTURE ELEMENTS WERE CALCULATED USING THE RDC-EXACT MODULE, WHICH EXACTLY SOLVES A SYSTEM OF QUARTIC RDC EQUATIONS AND COMPUTES THE GLOBAL ...詳細: 1. ORIENTATIONS AND CONFORMATIONS OF SECONDARY STRUCTURE ELEMENTS WERE CALCULATED USING THE RDC-EXACT MODULE, WHICH EXACTLY SOLVES A SYSTEM OF QUARTIC RDC EQUATIONS AND COMPUTES THE GLOBAL OPTIMAL SOLUTIONS OF BACKBONE DIHEDRAL ANGLES. 2. THE PACKER MODULE WAS USED TO DETERMINE THE TRANSLATIONS BETWEEN SECONDARY STRUCTURE ELEMENTS USING A SPARSE SET OF NOE DISTANCE RESTRAINTS. THE HANA MODULE WAS USED TO COMPUTE NOE ASSIGNMENTS BASED ON A HAUSDORFF-BASED PATTERN MATCHING TECHNIQUE. THE STRUCTURES WERE REFINED AGAINST RESIDUAL DIPOLAR COUPLINGS USING XPLOR-NIH AND A WATER-REFINEMENT PROTOCOL.
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 and acceptable covalent geometry 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 20