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我正在尝试对我的单链 PDB 文件（长 766 个残基）进行一些分析，但它需要一个链 ID。目前，没有一个。

这是 pdb 文件的片段：

ATOM      1  N   MET     1     -69.269  78.953 -91.441  1.00  0.00           N  
ATOM      2  CA  MET     1     -69.264  78.650 -92.891  1.00  0.00           C  
ATOM      4  C   MET     1     -69.371  79.939 -93.633  1.00  0.00           C  
ATOM      5  O   MET     1     -68.379  80.649 -93.799  1.00  0.00           O  
ATOM      3  CB  MET     1     -70.475  77.774 -93.251  1.00  0.00           C  
ATOM      6  CG  MET     1     -70.505  76.455 -92.477  1.00  0.00           C  
ATOM      7  SD  MET     1     -69.115  75.332 -92.806  1.00  0.00           S  
ATOM      8  CE  MET     1     -69.473  74.270 -91.377  1.00  0.00           C  
ATOM      9  N   ASP     2     -70.583  80.284 -94.111  1.00  0.00           N  
ATOM     10  CA  ASP     2     -70.688  81.539 -94.789  1.00  0.00           C  
ATOM     12  C   ASP     2     -70.661  82.602 -93.737  1.00  0.00           C  
ATOM     13  O   ASP     2     -71.088  82.377 -92.606  1.00  0.00           O  
ATOM     11  CB  ASP     2     -71.963  81.733 -95.626  1.00  0.00           C  
ATOM     14  CG  ASP     2     -71.691  82.908 -96.557  1.00  0.00           C  
ATOM     15  OD1 ASP     2     -70.569  82.953 -97.130  1.00  0.00           O  
ATOM     16  OD2 ASP     2     -72.598  83.768 -96.717  1.00  0.00           O1-
ATOM     17  N   HIS     3     -70.129  83.791 -94.077  1.00  0.00           N  
ATOM     18  CA  HIS     3     -70.045  84.846 -93.110  1.00  0.00           C  
ATOM     20  C   HIS     3     -71.342  85.581 -93.094  1.00  0.00           C  
ATOM     21  O   HIS     3     -72.113  85.574 -94.052  1.00  0.00           O  
ATOM     19  CB  HIS     3     -68.925  85.865 -93.404  1.00  0.00           C  
ATOM     23  CG  HIS     3     -68.749  86.908 -92.336  1.00  0.00           C  
ATOM     25  CD2 HIS     3     -67.998  86.879 -91.200  1.00  0.00           C  
ATOM     22  ND1 HIS     3     -69.357  88.144 -92.351  1.00  0.00           N  
ATOM     26  CE1 HIS     3     -68.947  88.797 -91.234  1.00  0.00           C  
ATOM     24  NE2 HIS     3     -68.121  88.068 -90.504  1.00  0.00           N

我将链标记为链 A 的最佳方式是什么？

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1 回答 1

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这是答案。

我们需要逐行读取文件，并在以 ATOM 开头的每一行的第 22 列中放入一个链。假设文件名为 myfile.pdb，我们试图用字母 A 替换 ATOM 中由 17 个字符分隔的空格。这可以通过一个相对简单的sed命令来完成。

sed 's/^\(ATOM.\{17\}\) /\1A/' myfile.pdb > newfile.pdb

希望这有帮助！

于 2020-06-16T04:19:13.830 回答