Payne P W
Protein Design Labs, Mountain View, California 94043.
Protein Sci. 1993 Mar;2(3):315-24. doi: 10.1002/pro.5560020303.
Protein C alpha coordinates are used to accurately reconstruct complete protein backbones and side-chain directions. This work employs potentials of mean force to align semirigid peptide groups around the axes that connect successive C alpha atoms. The algorithm works well for all residue types and secondary structure classes and is stable for imprecise C alpha coordinates. Tests on known protein structures show that root mean square errors in predicted main-chain and C beta coordinates are usually less than 0.3 A. These results are significantly more accurate than can be obtained from competing approaches, such as modeling of backbone conformations from structurally homologous fragments.
蛋白质Cα坐标用于精确重建完整的蛋白质主链和侧链方向。这项工作利用平均力势来围绕连接连续Cα原子的轴对齐半刚性肽基团。该算法对所有残基类型和二级结构类别都有效，并且对于不精确的Cα坐标也很稳定。对已知蛋白质结构的测试表明，预测的主链和Cβ坐标中的均方根误差通常小于0.3埃。这些结果比从竞争方法（如从结构同源片段建模主链构象）获得的结果要准确得多。
