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我想利用align命令对齐一下我的单体lig结构。
这是我的in文件:
parm lig_aligned_8C_frame.pdb
trajin lig_aligned_8C_frame.pdb
reference com_aligned_1C_frame.pdb :430-443@CA,C,N,O [ref]
align ref com_aligned_1C_frame.pdb :430-443@CA,C,N,O
trajouts5_apo_id_aligned_2C_frame.pdb
其中com是复合物,lig是单体,复合物中的对应lig的部分的残基序号是430-443,lig残基序号是1-14。但是一直会有这个问题
ACTION SETUP FOR PARM 'lig_aligned_8C_1.pdb' (1 actions):
0: [align ref com_aligned_1C_1.pdb :430-443@CA,C,N,O]
Warning: Select residues: res 1 out of range (430 > 14)
Target mask: [:430-443@CA,C,N,O](0)
Warning: No atoms in mask ':430-443@CA,C,N,O'.
Warning: Setup incomplete for [align]: Skipping
Warning: No PDB space group specified.
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