1

我正在按照这个步骤打印我在 pymol 中选择的残基，我发现一些残基被迭代了 1 次以上。有谁知道问题是什么？

ls = [] 

iterate selected, ls.append((resi, resn))

print ls

选择的残基一共是 29 个氨基酸，这里是输出的结果。

[('1', 'MET'), ('2', 'PHE'), ('3', 'ILE'), ('4', 'PHE'), ('5', 'LEU'), ('6', 'LEU'), ('7', 'PHE'), ('8', 'LEU'), ('9', 'THR'), ('10', 'LEU'), ('11', 'THR'), ('12', 'SER'), ('13', 'GLY'), ('14', 'SER'), ('15', 'ASP'), ('16', 'LEU'), ('17', 'ASP'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('18', 'ARG'), ('19', 'CYS'), ('19', 'CYS'), ('19', 'CYS'), ('19', 'CYS'), ('19', 'CYS'), ('19', 'CYS'), ('20', 'THR'), ('20', 'THR'), ('20', 'THR'), ('20', 'THR'), ('20', 'THR'), ('20', 'THR'), ('20', 'THR'), ('21', 'THR'), ('21', 'THR'), ('21', 'THR'), ('21', 'THR'), ('21', 'THR'), ('21', 'THR'), ('21', 'THR'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('22', 'PHE'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('23', 'ASP'), ('24', 'ASP'), ('24'
, 'ASP'), ('24', 'ASP'), ('24', 'ASP'), ('24', 'ASP'), ('24', 'ASP'), ('24', 'ASP'), ('24', 'ASP'), ('25', 'VAL'), ('25', 'VAL'), ('25', 'VAL'), ('25', 'VAL'), ('25', 'VAL'), ('25', 'VAL'), ('25', 'VAL'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('26', 'GLN'), ('27', 'ALA'), ('27', 'ALA'), ('27', 'ALA'), ('27', 'ALA'), ('27', 'ALA'), ('28', 'PRO'), ('28', 'PRO'), ('28', 'PRO'), ('28', 'PRO'), ('28', 'PRO'), ('28', 'PRO'), ('28', 'PRO'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN'), ('29', 'ASN')]
4

1 回答 1

1

Pymol 迭代每个原子。将搜索限制为每个残基一个原子，如下所示：

iterate selected and name CA, ls.append((resi, resn))

或者，更好的是，将整个序列放在一行中，如下所示：

iterate selected and name CA, print (resi, resn)
于 2020-11-12T08:29:29.263 回答