Average solvent accessible surface area (SASA in Ų)^a of hydrophobic residues in the hydrophobic groove which are significantly buried by the loop residues from the loop LB.

aSASA was calculated for a given residue using the g_sas tool available in GROMACS version 3.3 [39], [40]. bResidues shown in bold participate in stable interactions with at least one BH3 peptide ligands in Bcl-XL complex simulations [30]. For definition of secondary structure regions, see Table 1. cFor each residue, the top and bottom figures are the average SASA values calculated with and without loop LB respectively.a. 溶剂可及表面积（Solvent Accessible Surface Area, SASA）通过GROMACS 3.3版本自带的g_sas工具对给定残基进行计算[39, 40]。 b. 以粗体标注的残基，在Bcl-XL复合物的模拟中可与至少一种BH3肽配体形成稳定相互作用[30]。二级结构区域的定义详见表1。 c. 针对每个残基，上下两幅图像分别对应存在LB环与不存在LB环的场景下计算得到的平均SASA值。