'forEachFile' keyword: 'foreach' has no suffix

[amith.rangarajan@…]

The following bug report has been submitted:
Platform:        Windows-10-10.0.22543
ChimeraX Version: 1.2.5 (2021-05-24 04:13:57 UTC)
Description
i tried to run a cxc script with open script.cxc foreach *.mae

Log:
UCSF ChimeraX version: 1.2.5 (2021-05-24)  
© 2016-2021 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> cd cd C:\Users\arangarajan\Documents\0-workdir\020922\0-combo

Expected name of a folder to open/read; a name of 'browse' will bring up a
file browser or a keyword  

> cd C:\Users\arangarajan\Documents\0-workdir\020922\0-combo

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> open RMSD-distance-final.cxc foreach *.mae

'foreach' has no suffix  

> open RMSD-distance-final-2.cxc foreach *.mae

'foreach' has no suffix  

> open RMSD-distance-final-2.cxc format each *.mae

Invalid "format" argument: Should be one of 'aln', 'amber', 'amira', 'apbs',
'bild', 'brix', 'ccd', 'ccp4', 'cellpack', 'cmap', 'cmd', 'collada', 'com',
'compiled python', 'cube', 'dat', 'dcd', 'defattr', 'delphi', 'dicom', 'dock',
'dsn6', 'dv', 'emanhdf', 'fasta', 'fchk', 'fsc', 'gltf', 'gopenmol', 'gro',
'hdf', 'hssp', 'html', 'ihm', 'images', 'imagic', 'imod', 'imodmap', 'ims',
'log', 'macmolplt', 'markers', 'mmcif', 'mmtf', 'mol2', 'mrc', 'msf', 'mtz',
'nbo31', 'nbo47', 'netcdfmap', 'obj', 'out', 'pdb', 'pdbqt', 'pfam', 'photo',
'pif', 'pir', 'positions', 'priism', 'profec', 'pseudobonds', 'python',
'qout', 'rmf', 'rsf', 'schrodinger maestro', 'sdf', 'segger', 'session',
'sff', 'situs', 'smiles', 'spider', 'sqmout', 'stl', 'stockholm', 'storm',
'swc', 'tom_em', 'trr', 'uhbd', 'uniprot', 'vtk', 'web fetch', 'xplor', 'xtc',
or 'xyz'  

> open RMSD-distance-final-2.cxc foreach *.mae

'foreach' has no suffix  

> open RMSD-distance-final-2.cxc foreach *mae

'foreach' has no suffix  

> open RMSD-distance-final-2.cxc foreach *.mae

'foreach' has no suffix  

> open RMSD-distance-final-2.cxc foreach *mae

'foreach' has no suffix  

> open C:/Users/arangarajan/Documents/0-workdir/020922/combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> open C:/Users/arangarajan/Documents/0-workdir/020922/RMSD-distance-final.cxc

> cd C:\Users\arangarajan\Documents\0-workdir\020922\0-combo

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> delete /B,C

> view orient

> show ligand

> select ligand

96 atoms, 100 bonds, 2 residues, 2 models selected  

> style ball

Changed 36750 atom styles  

> select #1.1 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel green yellow

> select #1.1 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel olive drab target c

> select #1.2 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel deep pink

> select #1.2 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel pink target c

> measure center #1.1 & ligand mark true

Center of mass of 48 atoms = (161.74, 163.08, 158.28)  

> color #3 lime

> measure center #1.2 & ligand mark true

Center of mass of 48 atoms = (162.39, 166.17, 156.29)  

> color #4 hot pink

> measure center #1.1 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.30, 168.24, 154.79)  

> color #5 chartreuse

> measure center #1.2 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.46, 167.78, 154.28)  

> color #6 crimson

> rmsd #1.2 & ligand to #1.1 & ligand

RMSD between 48 atom pairs is 7.419  

> distance #3 #5

Distance between combo-CHEMBL2396664.mae center 48 atoms #3/M mark 1 M and
combo-CHEMBL2396664.mae center 81 atoms #5/M mark 1 M: 7.400Å  

> distance #4 #6

Expected exactly two atoms and/or measurable objects (e.g. axes, planes), got
1  

> hide #4 models

> show #4 models

> ~select

Nothing selected  

> ~select

Nothing selected  

> hide #4 models

> show #4 models

> hide #4 models

> show #4 models

> hide cartoons

> view orient

> hide sidechain

> hide protein

> hide #3 models

> hide #2 models

> show #2 models

> show #3 models

> hide #5 models

> hide #4 models

> show #4 models

> show #5 models

> hide #2 models

> show #2 models

> hide #3 models

> show #3 models

> hide #4 models

> show #4 models

> select #2

1 atom, 1 residue, 1 model selected  

> color lime

> color sel lime

> select #3

1 atom, 1 residue, 1 model selected  

> color sel crimson

> ~select

Nothing selected  

> close

> open C:/Users/arangarajan/Documents/0-workdir/020922/combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> open C:/Users/arangarajan/Documents/0-workdir/020922/RMSD-distance-final.cxc

> delete /B,C

> view orient

> show ligand

> select ligand

96 atoms, 100 bonds, 2 residues, 2 models selected  

> style ball

Changed 36750 atom styles  

> select #1.1 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel green yellow

> select #1.1 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel olive drab target c

> select #1.2 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel deep pink

> select #1.2 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel pink target c

> measure center #1.1 & ligand mark true

Center of mass of 48 atoms = (161.74, 163.08, 158.28)  

> select #2

1 atom, 1 residue, 1 model selected  

> color sel lime

> measure center #1.2 & ligand mark true

Center of mass of 48 atoms = (162.39, 166.17, 156.29)  

> select #3

1 atom, 1 residue, 1 model selected  

> color sel hot pink

> measure center #1.1 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.30, 168.24, 154.79)  

> select #4

1 atom, 1 residue, 1 model selected  

> color sel chartreuse

> measure center #1.2 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.46, 167.78, 154.28)  

> select #5

1 atom, 1 residue, 1 model selected  

> color sel crimson

> rmsd #1.2 & ligand to #1.1 & ligand

RMSD between 48 atom pairs is 7.419  

> distance #2 #4

Distance between combo-CHEMBL2396664.mae center 48 atoms #2/M mark 1 M and
combo-CHEMBL2396664.mae center 81 atoms #4/M mark 1 M: 8.962Å  

> distance #3 #5

Distance between combo-CHEMBL2396664.mae center 48 atoms #3/M mark 1 M and
combo-CHEMBL2396664.mae center 81 atoms #5/M mark 1 M: 7.400Å  

> log save $file.html

executed RMSD-distance-final.cxc  

> pwd

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> pwd

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> align ligand ~ligand

Expected a keyword  

> align ligand

Missing required "to_atoms" argument  

> focus ligand

Unknown command: focus ligand  

> orient ligand

Unknown command: orient ligand  

> view ligand

> surface

> surface del

Expected an atoms specifier or a keyword  

> delete surf

Missing or invalid "atoms" argument: invalid atoms specifier  

> hide surfaces

> preset

Missing or invalid "text1" argument: Expected a text string  

> preset apply publication

No preset name matches 'apply publication'  

> preset publication

Preset expands to these ChimeraX commands:

    
    
    set bg white
    graphics silhouettes t

  

> ~select

Nothing selected  

> view orient

> undo

> undo

> undo

> undo

> undo

> open C:/Users/arangarajan/Documents/0-workdir/020922/0-combo/test.py

Traceback (most recent call last):  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\scripting.py", line 83, in open_python_script  
code = compile(data, stream.name, 'exec')  
File "C:/Users/arangarajan/Documents/0-workdir/020922/0-combo/test.py", line
22  
rc("save" + png_name ")  
^  
SyntaxError: EOL while scanning string literal  
  
Error opening python file
C:/Users/arangarajan/Documents/0-workdir/020922/0-combo/test.py  

> open test.py

Traceback (most recent call last):  
File "test.py", line 14, in <module>  
rc("open " + fn)  
TypeError: run() missing 1 required positional argument: 'text'  
  
Error opening python file test.py  

> undo

> open test.py

> open combo-CHEMBL1089302.mae

Chain information for combo-CHEMBL1089302.mae  
---  
Chain | Description  
7.1/A 7.2/A | No description available  
7.2/B | No description available  
7.2/C | No description available  
  
Opened combo-CHEMBL1089302.mae containing 2 structures (43233 atoms, 43654
bonds)  

> select ligand

160 atoms, 166 bonds, 4 residues, 4 models selected  

> zoom sel

Traceback (most recent call last):  
File "test.py", line 17, in <module>  
rc(session,"zoom sel") # surface receptor  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\run.py", line 36, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2821, in run  
raise UserError(self._error)  
chimerax.core.errors.UserError: Expected a number or a keyword  
  
Error opening python file test.py  

> select ligand

160 atoms, 166 bonds, 4 residues, 4 models selected  

> zoom sel

Expected a number or a keyword  

> view sel

> close

> test.py

Unknown command: test.py  

> test.pypwd

Unknown command: test.pypwd  

> pwd

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> open test.py

> open combo-CHEMBL1089302.mae

Chain information for combo-CHEMBL1089302.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1089302.mae containing 2 structures (43233 atoms, 43654
bonds)  

> select ligand

64 atoms, 66 bonds, 2 residues, 2 models selected  

> view sel

> savecombo-CHEMBL1089302.png

Traceback (most recent call last):  
File "test.py", line 22, in <module>  
rc(session,"save" + png_name )  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\run.py", line 36, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2805, in run  
raise UserError(self._error)  
chimerax.core.errors.UserError: Unknown command: savecombo-CHEMBL1089302.png  
  
Error opening python file test.py  

> open test.py

> open combo-CHEMBL1089302.mae

Chain information for combo-CHEMBL1089302.mae  
---  
Chain | Description  
2.1/A 2.2/A | No description available  
2.2/B | No description available  
2.2/C | No description available  
  
Opened combo-CHEMBL1089302.mae containing 2 structures (43233 atoms, 43654
bonds)  

> select ligand

128 atoms, 132 bonds, 4 residues, 4 models selected  

> view sel

> savecombo-CHEMBL1089302.png

Traceback (most recent call last):  
File "test.py", line 22, in <module>  
rc(session,"save" + '' + png_name )  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\run.py", line 36, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX 1.2.5\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2805, in run  
raise UserError(self._error)  
chimerax.core.errors.UserError: Unknown command: savecombo-CHEMBL1089302.png  
  
Error opening python file test.py  

> close

> open test.py

> open combo-CHEMBL1089302.mae

Chain information for combo-CHEMBL1089302.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1089302.mae containing 2 structures (43233 atoms, 43654
bonds)  

> select ligand

64 atoms, 66 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1089302.png

> close

> open combo-CHEMBL1089502.mae

Chain information for combo-CHEMBL1089502.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1089502.mae containing 2 structures (36718 atoms, 37056
bonds)  

> select ligand

64 atoms, 66 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1089502.png

> close

> open combo-CHEMBL1094181.mae

Chain information for combo-CHEMBL1094181.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1094181.mae containing 2 structures (36716 atoms, 37056
bonds)  

> select ligand

62 atoms, 66 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1094181.png

> close

> open combo-CHEMBL1097342.mae

Chain information for combo-CHEMBL1097342.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1097342.mae containing 2 structures (36836 atoms, 37180
bonds)  

> select ligand

182 atoms, 190 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1097342.png

> close

> open combo-CHEMBL1172.mae

Chain information for combo-CHEMBL1172.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1172.mae containing 2 structures (43253 atoms, 43678 bonds)  

> select ligand

84 atoms, 90 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1172.png

> close

> open combo-CHEMBL1270795.mae

Chain information for combo-CHEMBL1270795.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1270795.mae containing 2 structures (36726 atoms, 37068
bonds)  

> select ligand

72 atoms, 78 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1270795.png

> close

> open combo-CHEMBL1271655.mae

Chain information for combo-CHEMBL1271655.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1271655.mae containing 2 structures (43277 atoms, 43700
bonds)  

> select ligand

108 atoms, 112 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1271655.png

> close

> open combo-CHEMBL1288128.mae

Chain information for combo-CHEMBL1288128.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1288128.mae containing 2 structures (43241 atoms, 43666
bonds)  

> select ligand

72 atoms, 78 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1288128.png

> close

> open combo-CHEMBL158784.mae

Chain information for combo-CHEMBL158784.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL158784.mae containing 2 structures (36758 atoms, 37100
bonds)  

> select ligand

104 atoms, 110 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL158784.png

> close

> open combo-CHEMBL1668917.mae

Chain information for combo-CHEMBL1668917.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1668917.mae containing 2 structures (36760 atoms, 37102
bonds)  

> select ligand

106 atoms, 112 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1668917.png

> close

> open combo-CHEMBL1684707.mae

Chain information for combo-CHEMBL1684707.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1684707.mae containing 2 structures (36796 atoms, 37138
bonds)  

> select ligand

142 atoms, 148 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1684707.png

> close

> open combo-CHEMBL172.mae

Chain information for combo-CHEMBL172.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL172.mae containing 2 structures (43255 atoms, 43678 bonds)  

> select ligand

86 atoms, 90 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL172.png

> close

> open combo-CHEMBL1782567.mae

Chain information for combo-CHEMBL1782567.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1782567.mae containing 2 structures (43315 atoms, 43740
bonds)  

> select ligand

146 atoms, 152 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1782567.png

> close

> open combo-CHEMBL1798027.mae

Chain information for combo-CHEMBL1798027.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1798027.mae containing 2 structures (43259 atoms, 43680
bonds)  

> select ligand

90 atoms, 92 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1798027.png

> close

> open combo-CHEMBL1830053.mae

Chain information for combo-CHEMBL1830053.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1830053.mae containing 2 structures (36762 atoms, 37106
bonds)  

> select ligand

108 atoms, 116 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1830053.png

> close

> open combo-CHEMBL1830711.mae

Chain information for combo-CHEMBL1830711.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1830711.mae containing 2 structures (36718 atoms, 37060
bonds)  

> select ligand

64 atoms, 70 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1830711.png

> close

> open combo-CHEMBL1835999.mae

Chain information for combo-CHEMBL1835999.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1835999.mae containing 2 structures (36752 atoms, 37094
bonds)  

> select ligand

98 atoms, 104 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1835999.png

> close

> open combo-CHEMBL1837049.mae

Chain information for combo-CHEMBL1837049.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1837049.mae containing 2 structures (36754 atoms, 37098
bonds)  

> select ligand

100 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1837049.png

> close

> open combo-CHEMBL1837060.mae

Chain information for combo-CHEMBL1837060.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1837060.mae containing 2 structures (43267 atoms, 43694
bonds)  

> select ligand

98 atoms, 106 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1837060.png

> close

> open combo-CHEMBL1915251.mae

Chain information for combo-CHEMBL1915251.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1915251.mae containing 2 structures (36762 atoms, 37104
bonds)  

> select ligand

108 atoms, 114 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1915251.png

> close

> open combo-CHEMBL1927156.mae

Chain information for combo-CHEMBL1927156.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1927156.mae containing 2 structures (43267 atoms, 43694
bonds)  

> select ligand

98 atoms, 106 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1927156.png

> close

> open combo-CHEMBL1928272.mae

Chain information for combo-CHEMBL1928272.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL1928272.mae containing 2 structures (43333 atoms, 43760
bonds)  

> select ligand

164 atoms, 172 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1928272.png

> close

> open combo-CHEMBL1939108.mae

Chain information for combo-CHEMBL1939108.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1939108.mae containing 2 structures (36730 atoms, 37070
bonds)  

> select ligand

76 atoms, 80 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1939108.png

> close

> open combo-CHEMBL1939803.mae

Chain information for combo-CHEMBL1939803.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1939803.mae containing 2 structures (36746 atoms, 37088
bonds)  

> select ligand

92 atoms, 98 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1939803.png

> close

> open combo-CHEMBL1950904.mae

Chain information for combo-CHEMBL1950904.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL1950904.mae containing 2 structures (36778 atoms, 37124
bonds)  

> select ligand

124 atoms, 134 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL1950904.png

> close

> open combo-CHEMBL2.mae

Chain information for combo-CHEMBL2.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2.mae containing 2 structures (43267 atoms, 43692 bonds)  

> select ligand

98 atoms, 104 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2.png

> close

> open combo-CHEMBL2022620.mae

Chain information for combo-CHEMBL2022620.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2022620.mae containing 2 structures (36700 atoms, 37038
bonds)  

> select ligand

46 atoms, 48 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2022620.png

> close

> open combo-CHEMBL2047888.mae

Chain information for combo-CHEMBL2047888.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2047888.mae containing 2 structures (36778 atoms, 37118
bonds)  

> select ligand

124 atoms, 128 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2047888.png

> close

> open combo-CHEMBL2057368.mae

Chain information for combo-CHEMBL2057368.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2057368.mae containing 2 structures (43297 atoms, 43724
bonds)  

> select ligand

128 atoms, 136 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2057368.png

> close

> open combo-CHEMBL2058166.mae

Chain information for combo-CHEMBL2058166.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2058166.mae containing 2 structures (36756 atoms, 37098
bonds)  

> select ligand

102 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2058166.png

> close

> open combo-CHEMBL2151437.mae

Chain information for combo-CHEMBL2151437.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2151437.mae containing 2 structures (36720 atoms, 37062
bonds)  

> select ligand

66 atoms, 72 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2151437.png

> close

> open combo-CHEMBL2177472.mae

Chain information for combo-CHEMBL2177472.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2177472.mae containing 2 structures (43293 atoms, 43720
bonds)  

> select ligand

124 atoms, 132 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2177472.png

> close

> open combo-CHEMBL2177908.mae

Chain information for combo-CHEMBL2177908.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2177908.mae containing 2 structures (36750 atoms, 37094
bonds)  

> select ligand

96 atoms, 104 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2177908.png

> close

> open combo-CHEMBL2178247.mae

Chain information for combo-CHEMBL2178247.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2178247.mae containing 2 structures (36740 atoms, 37082
bonds)  

> select ligand

86 atoms, 92 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2178247.png

> close

> open combo-CHEMBL2180070.mae

Chain information for combo-CHEMBL2180070.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2180070.mae containing 2 structures (36756 atoms, 37100
bonds)  

> select ligand

102 atoms, 110 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2180070.png

> close

> open combo-CHEMBL2181988.mae

Chain information for combo-CHEMBL2181988.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2181988.mae containing 2 structures (36708 atoms, 37048
bonds)  

> select ligand

54 atoms, 58 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2181988.png

> close

> open combo-CHEMBL2316380.mae

Chain information for combo-CHEMBL2316380.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2316380.mae containing 2 structures (36766 atoms, 37110
bonds)  

> select ligand

112 atoms, 120 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2316380.png

> close

> open combo-CHEMBL2325478.mae

Chain information for combo-CHEMBL2325478.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2325478.mae containing 2 structures (43219 atoms, 43640
bonds)  

> select ligand

50 atoms, 52 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2325478.png

> close

> open combo-CHEMBL2332477.mae

Chain information for combo-CHEMBL2332477.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2332477.mae containing 2 structures (36744 atoms, 37086
bonds)  

> select ligand

90 atoms, 96 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2332477.png

> close

> open combo-CHEMBL2347996.mae

Chain information for combo-CHEMBL2347996.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2347996.mae containing 2 structures (43263 atoms, 43688
bonds)  

> select ligand

94 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2347996.png

> close

> open combo-CHEMBL2348780.mae

Chain information for combo-CHEMBL2348780.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2348780.mae containing 2 structures (36762 atoms, 37104
bonds)  

> select ligand

108 atoms, 114 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2348780.png

> close

> open combo-CHEMBL2391367.mae

Chain information for combo-CHEMBL2391367.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2391367.mae containing 2 structures (43265 atoms, 43686
bonds)  

> select ligand

96 atoms, 98 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2391367.png

> close

> open combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> select ligand

96 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2396664.png

> close

> open combo-CHEMBL2402083.mae

Chain information for combo-CHEMBL2402083.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2402083.mae containing 2 structures (36760 atoms, 37104
bonds)  

> select ligand

106 atoms, 114 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2402083.png

> close

> open combo-CHEMBL2402085.mae

Chain information for combo-CHEMBL2402085.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2402085.mae containing 2 structures (43261 atoms, 43688
bonds)  

> select ligand

92 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2402085.png

> close

> open combo-CHEMBL2403727.mae

Chain information for combo-CHEMBL2403727.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2403727.mae containing 2 structures (36856 atoms, 37202
bonds)  

> select ligand

202 atoms, 212 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2403727.png

> close

> open combo-CHEMBL2420485.mae

Chain information for combo-CHEMBL2420485.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2420485.mae containing 2 structures (43227 atoms, 43650
bonds)  

> select ligand

58 atoms, 62 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2420485.png

> close

> open combo-CHEMBL2425618.mae

Chain information for combo-CHEMBL2425618.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2425618.mae containing 2 structures (43313 atoms, 43736
bonds)  

> select ligand

144 atoms, 148 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2425618.png

> close

> open combo-CHEMBL2425628.mae

Chain information for combo-CHEMBL2425628.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2425628.mae containing 2 structures (43321 atoms, 43748
bonds)  

> select ligand

152 atoms, 160 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2425628.png

> close

> open combo-CHEMBL2426077.mae

Chain information for combo-CHEMBL2426077.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2426077.mae containing 2 structures (43289 atoms, 43716
bonds)  

> select ligand

120 atoms, 128 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2426077.png

> close

> open combo-CHEMBL2431249.mae

Chain information for combo-CHEMBL2431249.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2431249.mae containing 2 structures (36804 atoms, 37152
bonds)  

> select ligand

150 atoms, 162 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2431249.png

> close

> open combo-CHEMBL2431369.mae

Chain information for combo-CHEMBL2431369.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2431369.mae containing 2 structures (43291 atoms, 43714
bonds)  

> select ligand

122 atoms, 126 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2431369.png

> close

> open combo-CHEMBL2441571.mae

Chain information for combo-CHEMBL2441571.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL2441571.mae containing 2 structures (36728 atoms, 37068
bonds)  

> select ligand

74 atoms, 78 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL2441571.png

> close

> open combo-CHEMBL252164.mae

Chain information for combo-CHEMBL252164.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL252164.mae containing 2 structures (43299 atoms, 43724
bonds)  

> select ligand

130 atoms, 136 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL252164.png

> close

> open combo-CHEMBL255168.mae

Chain information for combo-CHEMBL255168.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL255168.mae containing 2 structures (36750 atoms, 37088
bonds)  

> select ligand

96 atoms, 98 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL255168.png

> close

> open combo-CHEMBL259366.mae

Chain information for combo-CHEMBL259366.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL259366.mae containing 2 structures (43303 atoms, 43728
bonds)  

> select ligand

134 atoms, 140 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL259366.png

> close

> open combo-CHEMBL266195.mae

Chain information for combo-CHEMBL266195.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL266195.mae containing 2 structures (36738 atoms, 37074
bonds)  

> select ligand

84 atoms, 84 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL266195.png

> close

> open combo-CHEMBL271967.mae

Chain information for combo-CHEMBL271967.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL271967.mae containing 2 structures (36742 atoms, 37084
bonds)  

> select ligand

88 atoms, 94 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL271967.png

> close

> open combo-CHEMBL291784.mae

Chain information for combo-CHEMBL291784.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL291784.mae containing 2 structures (36724 atoms, 37064
bonds)  

> select ligand

70 atoms, 74 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL291784.png

> close

> open combo-CHEMBL3086086.mae

Chain information for combo-CHEMBL3086086.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3086086.mae containing 2 structures (43271 atoms, 43698
bonds)  

> select ligand

102 atoms, 110 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3086086.png

> close

> open combo-CHEMBL3094403.mae

Chain information for combo-CHEMBL3094403.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3094403.mae containing 2 structures (36832 atoms, 37178
bonds)  

> select ligand

178 atoms, 188 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3094403.png

> close

> open combo-CHEMBL3109933.mae

Chain information for combo-CHEMBL3109933.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3109933.mae containing 2 structures (36778 atoms, 37120
bonds)  

> select ligand

124 atoms, 130 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3109933.png

> close

> open combo-CHEMBL3110070.mae

Chain information for combo-CHEMBL3110070.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3110070.mae containing 2 structures (36716 atoms, 37056
bonds)  

> select ligand

62 atoms, 66 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3110070.png

> close

> open combo-CHEMBL3120495.mae

Chain information for combo-CHEMBL3120495.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3120495.mae containing 2 structures (36732 atoms, 37070
bonds)  

> select ligand

78 atoms, 80 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3120495.png

> close

> open combo-CHEMBL3122107.mae

Chain information for combo-CHEMBL3122107.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3122107.mae containing 2 structures (36736 atoms, 37076
bonds)  

> select ligand

82 atoms, 86 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3122107.png

> close

> open combo-CHEMBL3122122.mae

Chain information for combo-CHEMBL3122122.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3122122.mae containing 2 structures (43277 atoms, 43702
bonds)  

> select ligand

108 atoms, 114 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3122122.png

> close

> open combo-CHEMBL3127675.mae

Chain information for combo-CHEMBL3127675.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3127675.mae containing 2 structures (43301 atoms, 43728
bonds)  

> select ligand

132 atoms, 140 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3127675.png

> close

> open combo-CHEMBL3127895.mae

Chain information for combo-CHEMBL3127895.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3127895.mae containing 2 structures (36750 atoms, 37092
bonds)  

> select ligand

96 atoms, 102 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3127895.png

> close

> open combo-CHEMBL3235350.mae

Chain information for combo-CHEMBL3235350.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3235350.mae containing 2 structures (43305 atoms, 43732
bonds)  

> select ligand

136 atoms, 144 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3235350.png

> close

> open combo-CHEMBL3235352.mae

Chain information for combo-CHEMBL3235352.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3235352.mae containing 2 structures (36770 atoms, 37112
bonds)  

> select ligand

116 atoms, 122 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3235352.png

> close

> open combo-CHEMBL3237565.mae

Chain information for combo-CHEMBL3237565.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3237565.mae containing 2 structures (43277 atoms, 43700
bonds)  

> select ligand

108 atoms, 112 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3237565.png

> close

> open combo-CHEMBL3261276.mae

Chain information for combo-CHEMBL3261276.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3261276.mae containing 2 structures (36752 atoms, 37090
bonds)  

> select ligand

98 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3261276.png

> close

> open combo-CHEMBL3262802.mae

Chain information for combo-CHEMBL3262802.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3262802.mae containing 2 structures (36738 atoms, 37078
bonds)  

> select ligand

84 atoms, 88 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3262802.png

> close

> open combo-CHEMBL3286561.mae

Chain information for combo-CHEMBL3286561.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3286561.mae containing 2 structures (43251 atoms, 43674
bonds)  

> select ligand

82 atoms, 86 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3286561.png

> close

> open combo-CHEMBL3314850.mae

Chain information for combo-CHEMBL3314850.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3314850.mae containing 2 structures (36718 atoms, 37058
bonds)  

> select ligand

64 atoms, 68 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3314850.png

> close

> open combo-CHEMBL3317688.mae

Chain information for combo-CHEMBL3317688.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3317688.mae containing 2 structures (43269 atoms, 43696
bonds)  

> select ligand

100 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3317688.png

> close

> open combo-CHEMBL3319213.mae

Chain information for combo-CHEMBL3319213.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3319213.mae containing 2 structures (36760 atoms, 37102
bonds)  

> select ligand

106 atoms, 112 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3319213.png

> close

> open combo-CHEMBL3338598.mae

Chain information for combo-CHEMBL3338598.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3338598.mae containing 2 structures (36766 atoms, 37106
bonds)  

> select ligand

112 atoms, 116 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3338598.png

> close

> open combo-CHEMBL3393327.mae

Chain information for combo-CHEMBL3393327.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3393327.mae containing 2 structures (36768 atoms, 37110
bonds)  

> select ligand

114 atoms, 120 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3393327.png

> close

> open combo-CHEMBL339457.mae

Chain information for combo-CHEMBL339457.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL339457.mae containing 2 structures (43279 atoms, 43702
bonds)  

> select ligand

110 atoms, 114 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL339457.png

> close

> open combo-CHEMBL3394938.mae

Chain information for combo-CHEMBL3394938.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3394938.mae containing 2 structures (43279 atoms, 43706
bonds)  

> select ligand

110 atoms, 118 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3394938.png

> close

> open combo-CHEMBL3401151.mae

Chain information for combo-CHEMBL3401151.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3401151.mae containing 2 structures (43289 atoms, 43714
bonds)  

> select ligand

120 atoms, 126 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3401151.png

> close

> open combo-CHEMBL3422235.mae

Chain information for combo-CHEMBL3422235.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3422235.mae containing 2 structures (36732 atoms, 37074
bonds)  

> select ligand

78 atoms, 84 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3422235.png

> close

> open combo-CHEMBL3580968.mae

Chain information for combo-CHEMBL3580968.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3580968.mae containing 2 structures (43265 atoms, 43692
bonds)  

> select ligand

96 atoms, 104 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3580968.png

> close

> open combo-CHEMBL360163.mae

Chain information for combo-CHEMBL360163.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL360163.mae containing 2 structures (36796 atoms, 37138
bonds)  

> select ligand

142 atoms, 148 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL360163.png

> close

> open combo-CHEMBL3634013.mae

Chain information for combo-CHEMBL3634013.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3634013.mae containing 2 structures (36770 atoms, 37112
bonds)  

> select ligand

116 atoms, 122 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3634013.png

> close

> open combo-CHEMBL3634761.mae

Chain information for combo-CHEMBL3634761.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3634761.mae containing 2 structures (43271 atoms, 43698
bonds)  

> select ligand

102 atoms, 110 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3634761.png

> close

> open combo-CHEMBL370813.mae

Chain information for combo-CHEMBL370813.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL370813.mae containing 2 structures (36826 atoms, 37164
bonds)  

> select ligand

172 atoms, 174 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL370813.png

> close

> open combo-CHEMBL3736345.mae

Chain information for combo-CHEMBL3736345.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3736345.mae containing 2 structures (36746 atoms, 37088
bonds)  

> select ligand

92 atoms, 98 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3736345.png

> close

> open combo-CHEMBL3759096.mae

Chain information for combo-CHEMBL3759096.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3759096.mae containing 2 structures (36746 atoms, 37090
bonds)  

> select ligand

92 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3759096.png

> close

> open combo-CHEMBL376472.mae

Chain information for combo-CHEMBL376472.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL376472.mae containing 2 structures (43291 atoms, 43714
bonds)  

> select ligand

122 atoms, 126 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL376472.png

> close

> open combo-CHEMBL3781316.mae

Chain information for combo-CHEMBL3781316.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3781316.mae containing 2 structures (36708 atoms, 37046
bonds)  

> select ligand

54 atoms, 56 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3781316.png

> close

> open combo-CHEMBL3797378.mae

Chain information for combo-CHEMBL3797378.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3797378.mae containing 2 structures (36750 atoms, 37090
bonds)  

> select ligand

96 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3797378.png

> close

> open combo-CHEMBL3799438.mae

Chain information for combo-CHEMBL3799438.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3799438.mae containing 2 structures (43255 atoms, 43678
bonds)  

> select ligand

86 atoms, 90 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3799438.png

> close

> open combo-CHEMBL3809746.mae

Chain information for combo-CHEMBL3809746.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3809746.mae containing 2 structures (36772 atoms, 37112
bonds)  

> select ligand

118 atoms, 122 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3809746.png

> close

> open combo-CHEMBL383196.mae

Chain information for combo-CHEMBL383196.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL383196.mae containing 2 structures (36850 atoms, 37192
bonds)  

> select ligand

196 atoms, 202 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL383196.png

> close

> open combo-CHEMBL3892579.mae

Chain information for combo-CHEMBL3892579.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL3892579.mae containing 2 structures (36742 atoms, 37084
bonds)  

> select ligand

88 atoms, 94 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3892579.png

> close

> open combo-CHEMBL396609.mae

Chain information for combo-CHEMBL396609.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL396609.mae containing 2 structures (36800 atoms, 37142
bonds)  

> select ligand

146 atoms, 152 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL396609.png

> close

> open combo-CHEMBL3967105.mae

Chain information for combo-CHEMBL3967105.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL3967105.mae containing 2 structures (43271 atoms, 43696
bonds)  

> select ligand

102 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL3967105.png

> close

> open combo-CHEMBL400508.mae

Chain information for combo-CHEMBL400508.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL400508.mae containing 2 structures (43253 atoms, 43674
bonds)  

> select ligand

84 atoms, 86 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL400508.png

> close

> open combo-CHEMBL401931.mae

Chain information for combo-CHEMBL401931.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL401931.mae containing 2 structures (43269 atoms, 43696
bonds)  

> select ligand

100 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL401931.png

> close

> open combo-CHEMBL403233.mae

Chain information for combo-CHEMBL403233.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL403233.mae containing 2 structures (36828 atoms, 37178
bonds)  

> select ligand

174 atoms, 188 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL403233.png

> close

> open combo-CHEMBL412798.mae

Chain information for combo-CHEMBL412798.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL412798.mae containing 2 structures (36906 atoms, 37254
bonds)  

> select ligand

252 atoms, 264 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL412798.png

> close

> open combo-CHEMBL455450.mae

Chain information for combo-CHEMBL455450.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL455450.mae containing 2 structures (43275 atoms, 43698
bonds)  

> select ligand

106 atoms, 110 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL455450.png

> close

> open combo-CHEMBL457931.mae

Chain information for combo-CHEMBL457931.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL457931.mae containing 2 structures (43261 atoms, 43686
bonds)  

> select ligand

92 atoms, 98 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL457931.png

> close

> open combo-CHEMBL460472.mae

Chain information for combo-CHEMBL460472.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL460472.mae containing 2 structures (36792 atoms, 37136
bonds)  

> select ligand

138 atoms, 146 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL460472.png

> close

> open combo-CHEMBL491319.mae

Chain information for combo-CHEMBL491319.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL491319.mae containing 2 structures (43313 atoms, 43738
bonds)  

> select ligand

144 atoms, 150 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL491319.png

> close

> open combo-CHEMBL502182.mae

Chain information for combo-CHEMBL502182.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL502182.mae containing 2 structures (43317 atoms, 43742
bonds)  

> select ligand

148 atoms, 154 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL502182.png

> close

> open combo-CHEMBL512551.mae

Chain information for combo-CHEMBL512551.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL512551.mae containing 2 structures (36756 atoms, 37098
bonds)  

> select ligand

102 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL512551.png

> close

> open combo-CHEMBL516847.mae

Chain information for combo-CHEMBL516847.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL516847.mae containing 2 structures (43257 atoms, 43680
bonds)  

> select ligand

88 atoms, 92 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL516847.png

> close

> open combo-CHEMBL521025.mae

Chain information for combo-CHEMBL521025.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL521025.mae containing 2 structures (43287 atoms, 43712
bonds)  

> select ligand

118 atoms, 124 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL521025.png

> close

> open combo-CHEMBL522143.mae

Chain information for combo-CHEMBL522143.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL522143.mae containing 2 structures (43295 atoms, 43726
bonds)  

> select ligand

126 atoms, 138 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL522143.png

> close

> open combo-CHEMBL524126.mae

Chain information for combo-CHEMBL524126.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL524126.mae containing 2 structures (43321 atoms, 43748
bonds)  

> select ligand

152 atoms, 160 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL524126.png

> close

> open combo-CHEMBL524443.mae

Chain information for combo-CHEMBL524443.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL524443.mae containing 2 structures (43313 atoms, 43736
bonds)  

> select ligand

144 atoms, 148 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL524443.png

> close

> open combo-CHEMBL526307.mae

Chain information for combo-CHEMBL526307.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL526307.mae containing 2 structures (36730 atoms, 37068
bonds)  

> select ligand

76 atoms, 78 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL526307.png

> close

> open combo-CHEMBL555196.mae

Chain information for combo-CHEMBL555196.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL555196.mae containing 2 structures (43339 atoms, 43768
bonds)  

> select ligand

170 atoms, 180 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL555196.png

> close

> open combo-CHEMBL558322.mae

Chain information for combo-CHEMBL558322.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL558322.mae containing 2 structures (43283 atoms, 43704
bonds)  

> select ligand

114 atoms, 116 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL558322.png

> close

> open combo-CHEMBL558488.mae

Chain information for combo-CHEMBL558488.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL558488.mae containing 2 structures (43361 atoms, 43784
bonds)  

> select ligand

192 atoms, 196 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL558488.png

> close

> open combo-CHEMBL560895.mae

Chain information for combo-CHEMBL560895.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL560895.mae containing 2 structures (43289 atoms, 43714
bonds)  

> select ligand

120 atoms, 126 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL560895.png

> close

> open combo-CHEMBL566515.mae

Chain information for combo-CHEMBL566515.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL566515.mae containing 2 structures (43269 atoms, 43696
bonds)  

> select ligand

100 atoms, 108 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL566515.png

> close

> open combo-CHEMBL568005.mae

Chain information for combo-CHEMBL568005.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL568005.mae containing 2 structures (36724 atoms, 37064
bonds)  

> select ligand

70 atoms, 74 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL568005.png

> close

> open combo-CHEMBL570023.mae

Chain information for combo-CHEMBL570023.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL570023.mae containing 2 structures (43261 atoms, 43684
bonds)  

> select ligand

92 atoms, 96 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL570023.png

> close

> open combo-CHEMBL570745.mae

Chain information for combo-CHEMBL570745.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL570745.mae containing 2 structures (43315 atoms, 43738
bonds)  

> select ligand

146 atoms, 150 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL570745.png

> close

> open combo-CHEMBL571818.mae

Chain information for combo-CHEMBL571818.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL571818.mae containing 2 structures (36730 atoms, 37072
bonds)  

> select ligand

76 atoms, 82 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL571818.png

> close

> open combo-CHEMBL572246.mae

Chain information for combo-CHEMBL572246.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL572246.mae containing 2 structures (43299 atoms, 43722
bonds)  

> select ligand

130 atoms, 134 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL572246.png

> close

> open combo-CHEMBL593046.mae

Chain information for combo-CHEMBL593046.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL593046.mae containing 2 structures (43337 atoms, 43766
bonds)  

> select ligand

168 atoms, 178 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL593046.png

> close

> open combo-CHEMBL593315.mae

Chain information for combo-CHEMBL593315.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL593315.mae containing 2 structures (43309 atoms, 43736
bonds)  

> select ligand

140 atoms, 148 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL593315.png

> close

> open combo-CHEMBL597032.mae

Chain information for combo-CHEMBL597032.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL597032.mae containing 2 structures (36778 atoms, 37120
bonds)  

> select ligand

124 atoms, 130 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL597032.png

> close

> open combo-CHEMBL599264.mae

Chain information for combo-CHEMBL599264.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL599264.mae containing 2 structures (43287 atoms, 43712
bonds)  

> select ligand

118 atoms, 124 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL599264.png

> close

> open combo-CHEMBL601719.mae

Chain information for combo-CHEMBL601719.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL601719.mae containing 2 structures (43275 atoms, 43700
bonds)  

> select ligand

106 atoms, 112 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL601719.png

> close

> open combo-CHEMBL603668.mae

Chain information for combo-CHEMBL603668.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL603668.mae containing 2 structures (36762 atoms, 37106
bonds)  

> select ligand

108 atoms, 116 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL603668.png

> close

> open combo-CHEMBL604087.mae

Chain information for combo-CHEMBL604087.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL604087.mae containing 2 structures (43291 atoms, 43716
bonds)  

> select ligand

122 atoms, 128 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL604087.png

> close

> open combo-CHEMBL604798.mae

Chain information for combo-CHEMBL604798.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL604798.mae containing 2 structures (36730 atoms, 37072
bonds)  

> select ligand

76 atoms, 82 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL604798.png

> close

> open combo-CHEMBL634.mae

Chain information for combo-CHEMBL634.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL634.mae containing 2 structures (43293 atoms, 43716 bonds)  

> select ligand

124 atoms, 128 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL634.png

> close

> open combo-CHEMBL7568.mae

Chain information for combo-CHEMBL7568.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL7568.mae containing 2 structures (43289 atoms, 43712 bonds)  

> select ligand

120 atoms, 124 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL7568.png

> close

> open combo-CHEMBL80.mae

Chain information for combo-CHEMBL80.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL80.mae containing 2 structures (36746 atoms, 37090 bonds)  

> select ligand

92 atoms, 100 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL80.png

> close

> open combo-CHEMBL945.mae

Chain information for combo-CHEMBL945.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
  
Opened combo-CHEMBL945.mae containing 2 structures (36700 atoms, 37036 bonds)  

> select ligand

46 atoms, 46 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL945.png

> close

> open combo-CHEMBL99946.mae

Chain information for combo-CHEMBL99946.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL99946.mae containing 2 structures (43251 atoms, 43672
bonds)  

> select ligand

82 atoms, 84 bonds, 2 residues, 2 models selected  

> view sel

> save combo-CHEMBL99946.png

> close

executed test.py  

> open combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> open combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
2.1/A 2.2/A | No description available  
2.2/B | No description available  
2.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> measure center #1.1 & ligand

Center of mass of 48 atoms = (161.74, 163.08, 158.28)  

> measure center #1.1 :310,335,728,759

Center of mass of 81 atoms = (155.30, 168.24, 154.79)  

> hide #!2 models

> show #!2 models

> hide #2.1 models

> show #2.1 models

> hide #2.2 models

> show #2.2 models

> distance #2.1 #2.2

Expected exactly two atoms and/or measurable objects (e.g. axes, planes), got
43265  

> close

> open combo-CHEMBL2396664.mae

Chain information for combo-CHEMBL2396664.mae  
---  
Chain | Description  
1.1/A 1.2/A | No description available  
1.2/B | No description available  
1.2/C | No description available  
  
Opened combo-CHEMBL2396664.mae containing 2 structures (43265 atoms, 43688
bonds)  

> measure center #1.1 & ligand mark true

Center of mass of 48 atoms = (161.74, 163.08, 158.28)  

> measure center #1.1 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.30, 168.24, 154.79)  

> distance #3 #4

Expected exactly two atoms and/or measurable objects (e.g. axes, planes), got
1  

> distance #2 #3

Distance between combo-CHEMBL2396664.mae center 48 atoms #2/M mark 1 M and
combo-CHEMBL2396664.mae center 81 atoms #3/M mark 1 M: 8.962Å  

> open C:/Users/arangarajan/Documents/0-workdir/020922/0-combo/RMSD-distance-
> final-2.cxc

> cd C:\Users\arangarajan\Documents\0-workdir\020922\0-combo

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> delete /B,C

> view orient

> show ligand

> select ligand

96 atoms, 100 bonds, 2 residues, 2 models selected  

> style ball

Changed 36752 atom styles  

> select #1.1 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel green yellow

> select #1.1 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel olive drab target c

> select #1.2 & ligand & C

20 atoms, 20 bonds, 1 residue, 1 model selected  

> color sel deep pink

> select #1.2 & protein

18327 atoms, 18495 bonds, 1164 residues, 1 model selected  

> color sel pink target c

> measure center #1.1 & ligand mark true

Center of mass of 48 atoms = (161.74, 163.08, 158.28)  

> color #3 lime

> measure center #1.2 & ligand mark true

Center of mass of 48 atoms = (162.39, 166.17, 156.29)  

> color #4 hot pink

> measure center #1.1 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.30, 168.24, 154.79)  

> color #5 chartreuse

> measure center #1.2 :310,335,728,759 mark true

Center of mass of 81 atoms = (155.46, 167.78, 154.28)  

> color #6 crimson

> rmsd #1.2 & ligand to #1.1 & ligand

RMSD between 48 atom pairs is 7.419  

> distance #3 #5

Distance between combo-CHEMBL2396664.mae center 81 atoms #3/M mark 1 M and
combo-CHEMBL2396664.mae center 48 atoms #5/M mark 1 M: 8.962Å  

> distance #4 #6

Expected exactly two atoms and/or measurable objects (e.g. axes, planes), got
1  

> open C:/Users/arangarajan/Documents/0-workdir/020922/RMSD-distance.cxc

> delete /B,C

> rmsd #1.3 & ligand to #1.2

Number of atoms from first atom spec (0) differs from number in second (18375)  

> pwd

Current working directory is:
C:\Users\arangarajan\Documents\0-workdir\020922\0-combo  

> ~select

Nothing selected  

> open RMSD-distance-final-2.cxc foreach *.mae

'foreach' has no suffix  




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File attachment: RMSD-distance-final-2.cxc

RMSD-distance-final-2.cxc​

[amith.rangarajan@…]

Added by email2trac

[pett]

'forEachFile' only available in 1.3+