Hello everyone, I am working with a protein predicted with AlphaFold to which I have added a heme group and optimized using CHARMM-GUI. However, when trying to select it in the AutoDockTools "Grid", I encounter the following error:

Python 2.7.11 (v2.7.11:6d1b6a68f775, Dec 5 2015, 20:32:19) [MSC v.1500 32 bit (Intel)] on win32

Type "copyright", "credits" or "license()" for more information.

==== No Subprocess ====

>>> {'gui': None, 'cmd': , 'name': 'select'}

{'gui': None, 'cmd': , 'name': 'deselect'}

{'gui': , 'cmd': , 'name': 'clearSelection'}

{'gui': None, 'cmd': , 'name': 'expandSelection'}

{'gui': None, 'cmd': , 'name': 'selectAround'}

{'gui': , 'cmd': , 'name': 'saveSet'}

{'gui': None, 'cmd': , 'name': 'createSetIfNeeded'}

{'gui': , 'cmd': , 'name': 'invertSelection'}

{'gui': , 'cmd': , 'name': 'selectSet'}

{'gui': , 'cmd': , 'name': 'selectFromString'}

{'gui': , 'cmd': , 'name': 'directSelect'}

{'gui': , 'cmd': , 'name': 'selectInSphere'}

{'gui': , 'cmd': , 'name': 'selectHeteroAtoms'}

ERROR *********************************************

Traceback (most recent call last):

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\ViewerFramework\VF.py", line 941, in tryto

result = command( *args, **kw )

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\autogpfCommands.py", line 3902, in doit

ad4_typer.setAutoDockElements(mol)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\atomTypeTools.py", line 370, in setAutoDockElements

ah.assignHybridization(mol.allAtoms)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 127, in assignHybridization

a.babel_atomic_number = self.get_atomic_number(a.babel_type)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 103, in get_atomic_number

(name,_name) )

ValueError: Could not find atomic number for Hm Hm

adding gasteiger charges to Paracoccushemo

ERROR *********************************************

Traceback (most recent call last):

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\ViewerFramework\VF.py", line 941, in tryto

result = command( *args, **kw )

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\Pmv\editCommands.py", line 2592, in doit

babel.assignHybridization(mol.allAtoms)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 127, in assignHybridization

a.babel_atomic_number = self.get_atomic_number(a.babel_type)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 103, in get_atomic_number

(name,_name) )

ValueError: Could not find atomic number for Hm Hm

charges on carbons unchanged

ERROR *********************************************

Traceback (most recent call last):

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\ViewerFramework\VF.py", line 941, in tryto

result = command( *args, **kw )

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\Pmv\editCommands.py", line 3653, in doit

chs = numpy.sum(item.atoms.charge)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\MolKit\molecule.py", line 134, in __getattr__

res.append(a._charges[a.chargeSet])

KeyError: None

ERROR *********************************************

Traceback (most recent call last):

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\ViewerFramework\VF.py", line 941, in tryto

result = command( *args, **kw )

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\autogpfCommands.py", line 4332, in doit

errCharge, resList = checkMolCharges(mol, self.vf)

File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\autotorsCommands.py", line 204, in checkMolCharges

totalCharge,resList = vf.checkResCharges(mol, topCommand=0)

ValueError: too many values to unpack

"I hope you can help me."