MCPB.py使用中“MCPB.py -i APOBECT2.in -s 1”报错

小老弟

我在根据本帖（http://bbs.keinsci.com/thread-26531-1-1.html）学习金属蛋白体系构建，使用的蛋白为人APOBECT2蛋白（一种四聚体锌指蛋白），锌离子与其他残基作用如图。在进行“MCPB.py -i APOBECT2.in -s 1”步骤时，出现以下报错，请问是什么原因呢？该如何解决呢？
Residue 25-GLU
Residue 63-HIP
Residue 93-CYM
Residue 96-CYM
Residue 249-HIP
Residue 279-CYM
Residue 282-CYM
Residue 396-GLU
Residue 434-HIP
Residue 464-CYM
Residue 467-CYM
Residue 619-HIP
Residue 649-CYM
Residue 652-CYM
Residue 740-ZN
Residue 741-ZN
Residue 742-ZN
Residue 743-ZN
***The small model contains the following residues:
[25, 63, 93, 96, 249, 279, 282, 396, 434, 464, 467, 619, 649, 652, 740, 741, 742, 743]
***The large model contains the following residues:
[24, 25, 26, 62, 63, 64, 92, 93, 94, 95, 96, 97, 248, 249, 250, 278, 279, 280, 281, 282, 283, 395, 396, 397, 433, 434, 435, 463, 464, 465, 466, 467, 468, 618, 619, 620, 648, 649, 650, 651, 652, 653, 740, 741, 742, 743]
******************************************************************
*                                                                *
*=======================Building models==========================*
*                                                                *
******************************************************************
***Creating the small model...
It contains the residue 25-GLU as sidechain coordinated.
It contains the residue 63-HIP as sidechain coordinated.
It contains the residue 93-CYM as sidechain coordinated.
It contains the residue 96-CYM as sidechain coordinated.
It contains the residue 249-HIP as sidechain coordinated.
It contains the residue 279-CYM as sidechain coordinated.
It contains the residue 282-CYM as sidechain coordinated.
It contains the residue 396-GLU as sidechain coordinated.
It contains the residue 434-HIP as sidechain coordinated.
It contains the residue 464-CYM as sidechain coordinated.
It contains the residue 467-CYM as sidechain coordinated.
It contains the residue 619-HIP as sidechain coordinated.
It contains the residue 649-CYM as sidechain coordinated.
It contains the residue 652-CYM as sidechain coordinated.
It contains the residue 740-ZN as normal.
It contains the residue 741-ZN as normal.
It contains the residue 742-ZN as normal.
It contains the residue 743-ZN as normal.
Totally there are 158 atoms in the small model.
Totally there are 688 electrons in the small model.
***Creating the standard model...
It contains the residue 25-GLU as normal.
Traceback (most recent call last):
  File "/public7/zhangao/biosoft/ambertools/bin/MCPB.py", line 662, in <module>
    gene_model_files(orpdbf, ionids, addres, addbpairs, gname, ff_choice,
    ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        premol2fs, cutoff, watermodel, 2, largeopt, sqmopt, smchg, smspin,
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        addred, lgchg, lgspin)
        ^^^^^^^^^^^^^^^^^^^^^^
  File "/public0/zhangao/biosoft/ambertools/lib/python3.13/site-packages/pymsmt/mcpb/gene_model_files.py", line 1906, in gene_model_files
    build_standard_model(mol, reslist, cutoff, msresids, outf, ionids,
    ~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                         bdedatms, addbpairs, libdict, autoattyp)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/public0/zhangao/biosoft/ambertools/lib/python3.13/site-packages/pymsmt/mcpb/gene_model_files.py", line 1471, in build_standard_model
    attype = libdict[resname + '-' + atname][0]
             ~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^
KeyError: 'GLU-HB1'

18217265596

KeyError: 'GLU-HB1'检查这个原子
另外不要用mcpb.py 这个脚本很难不报错跑通
建议考虑sobtop和其他工具建模后靠leap手搓进top