求助：ligplot中键删除和添加
本帖最后由 青大-零等级 于 2014-7-28 15:56 编辑对接完，用ligplot显示结果，形成的键（ H-bonds or non-bonded contacts ）与对接软件中的不一致，需要添加或者删除键。下面是教程里方法的原文：
"1、 Edit your PDB file and add the missing H-bonds, or non-bonded contacts, as "HHB" and "NNB" records, respectively. These records should come before the ATOM records in the file. The format of each "HHB" or "NNB" record should be formatted exactly as shown below, where the dots represent blank spaces.
Key <----Atom 1 ---> <----Atom 2 ---> Dist
HHB...RRR.C.NNNNI.AAAA.....RRR.C.NNNNI.AAAA....DDDD"
“2、 To remove any unwanted H-bonds or non-bonded contacts from your plot,follow the steps above, but annotating the unwanted bonds by "-HB" and "-NB" records in your PDB file, respectively. The value you put in the "Dist" is not important and can be "0.00".So, for example, to remove the H-bond between the NH2 of Arg286(A) and the O7 of your ligand, LIG1(B), you would add the following line to your PDB file:
-HB...RRR.C.NNNNI.AAAA.....RRR.C.NNNNI.AAAA....DDDD
-HB ARG A286 NH2 LIG B 1 O7 0.00”我要删除配体UNK1（A）中的O与残基Cys275（A）中S之间的键，根据上面的内容，在pdb文件中的ATOM的前一行加上了：-NB CYS A 275 S UNK A 1 O5 2.88，导入ligplot时，出现错误，说不识别这行，不知道那里有错误？还是其他原因？敬请指教，谢谢！
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