id summary reporter owner description type status priority milestone component version resolution keywords cc blockedby blocking notify_on_close platform project 4472 coulombic: KeyError: 'OXT' rihsan2@… Eric Pettersen "{{{ The following bug report has been submitted: Platform: Windows-10-10.0.19041 ChimeraX Version: 1.1 (2020-09-09 22:22:27 UTC) Description couldn't predict the electrosatic surfae charge Log: UCSF ChimeraX version: 1.1 (2020-09-09) © 2016-2020 Regents of the University of California. All rights reserved. > open ""C:\\\Users\\\amyee\\\OneDrive - University of Illinois - > Urbana\\\UIUC\\\PhD\\\Lab > Work\\\2021\\\2_February_2021\\\2_23_2021\\\BioI_3EJB\\\BioI.cxs"" Log from Wed Feb 24 12:28:46 2021UCSF ChimeraX version: 1.1 (2020-09-09) © 2016-2020 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open ""C:\\\Users\\\amyee\\\OneDrive - University of Illinois - > Urbana\\\UIUC\\\PhD\\\Lab > Work\\\2021\\\February_2021\\\2_23_2021\\\BioI_3EJB\\\3ejd.pdb"" 3ejd.pdb title: Crystal structure of P450BIOI In complex with hexadec-9Z-enoic acid ligated acyl carrier protein [more info...] Chain information for 3ejd.pdb #1 --- Chain | Description A C E G | acyl carrier protein B | biotin biosynthesis cytochrome P450-like enzyme D | biotin biosynthesis cytochrome P450-like enzyme F | biotin biosynthesis cytochrome P450-like enzyme H | biotin biosynthesis cytochrome P450-like enzyme Non-standard residues in 3ejd.pdb #1 --- CL — chloride ion HEM — protoporphyrin IX containing Fe (HEME) HTG — heptyl 1-thio-β-D-glucopyranoside ZMQ — S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate > select /B 3319 atoms, 3168 bonds, 9 pseudobonds, 603 residues, 3 models selected > select ~sel 12738 atoms, 12167 bonds, 27 pseudobonds, 2265 residues, 3 models selected > hide sel cartoons > hide sel atoms > select /B 3319 atoms, 3168 bonds, 9 pseudobonds, 603 residues, 3 models selected > show sel cartoons > hide sel atoms > ui tool show ""Show Sequence Viewer"" > sequence chain /B Alignment identifier is 1/B > rainbow sel > select clear > select /A 719 atoms, 670 bonds, 134 residues, 1 model selected > show sel cartoons > select ::name=""HEM"" 172 atoms, 184 bonds, 16 pseudobonds, 4 residues, 2 models selected > show sel atoms > show sel atoms > style sel ball Changed 9 atom styles > color sel byelement > show sel atoms > style sel ball Changed 16 atom styles > color sel byelement > show sel atoms > style sel ball Changed 6 atom styles > color sel byelement > ui mousemode right select > select /B:234 5 atoms, 4 bonds, 1 residue, 1 model selected > select /B:238 7 atoms, 6 bonds, 1 residue, 1 model selected > select /B:237 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:238 7 atoms, 6 bonds, 1 residue, 1 model selected Drag select of 43 atoms, 4 pseudobonds, 46 bonds > hide sel atoms Drag select of 43 atoms, 4 pseudobonds, 46 bonds > hide sel atoms Drag select of 43 atoms, 4 pseudobonds, 46 bonds > hide sel atoms Drag select of 5 residues > select clear > select ::name=""HOH"" 1010 atoms, 1010 residues, 1 model selected > show sel atoms > hide sel atoms > select ::name=""HTG"" 76 atoms, 72 bonds, 8 residues, 1 model selected > show sel atoms > hide sel atoms > select ::name=""ZMQ"" 152 atoms, 148 bonds, 4 residues, 1 model selected > show sel atoms > select /A:56 6 atoms, 5 bonds, 1 residue, 1 model selected > show sel atoms > style sel ball Changed 6 atom styles > color sel byelement > save ""C:/Users/amyee/OneDrive - University of Illinois - Urbana/UIUC/PhD/Lab > Work/2021/February_2021/2_23_2021/BioI_3EJB/BioI.cxs"" > lighting full > lighting simple > lighting soft > lighting full > select /B:238@CB 1 atom, 1 residue, 1 model selected > select /B:237 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:238 7 atoms, 6 bonds, 1 residue, 1 model selected > select /B:81 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:92 11 atoms, 10 bonds, 1 residue, 1 model selected > select /B:89 11 atoms, 10 bonds, 1 residue, 1 model selected > select /B:88 10 atoms, 10 bonds, 1 residue, 1 model selected > select /B:89 11 atoms, 10 bonds, 1 residue, 1 model selected > select /B:92 11 atoms, 10 bonds, 1 residue, 1 model selected > style sel ball Changed 8 atom styles > show sel atoms > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > ui mousemode right pivot > ui mousemode right select > select /B:344@CA 1 atom, 1 residue, 1 model selected > select /B:344 6 atoms, 5 bonds, 1 residue, 1 model selected > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > select /B:81 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:80 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:82 11 atoms, 11 bonds, 1 residue, 1 model selected > show sel atoms > style sel ball Changed 11 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > show sel atoms > style sel stick Changed 8 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > show sel atoms > style sel stick Changed 8 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" Drag select of 38 atoms, 37 bonds > hide sel atoms Drag select of 38 atoms, 37 bonds > hide sel atoms Drag select of 38 atoms, 37 bonds > hide sel atoms > save ""C:/Users/amyee/OneDrive - University of Illinois - Urbana/UIUC/PhD/Lab > Work/2021/February_2021/2_23_2021/BioI_3EJB/BioI.cxs"" > select /A 719 atoms, 670 bonds, 134 residues, 1 model selected > select clear > style sel stick Changed 8 atom styles > show sel atoms > style sel stick Changed 8 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > show sel atoms > style sel stick Changed 11 atom styles > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > color sel byelement > select /A:99@C8 1 atom, 1 residue, 1 model selected > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > label sel atoms > select /A:99@C7 1 atom, 1 residue, 1 model selected > label sel atoms > select /B:405@FE 1 atom, 1 residue, 1 model selected > label sel atoms > select /B:237 9 atoms, 8 bonds, 1 residue, 1 model selected > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > select /B:238 7 atoms, 6 bonds, 1 residue, 1 model selected > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > select /B:81 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:80 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:88 10 atoms, 10 bonds, 1 residue, 1 model selected > select /B:92 11 atoms, 10 bonds, 1 residue, 1 model selected > select /B:88 10 atoms, 10 bonds, 1 residue, 1 model selected > select /B:92 11 atoms, 10 bonds, 1 residue, 1 model selected > select /B:306 12 atoms, 12 bonds, 1 residue, 1 model selected > show sel atoms > style sel stick Changed 12 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > select /B:62 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:61 7 atoms, 7 bonds, 1 residue, 1 model selected > select /B:63 7 atoms, 7 bonds, 1 residue, 1 model selected > select /B:62 8 atoms, 7 bonds, 1 residue, 1 model selected > show sel atoms > style sel stick Changed 11 atom styles > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > select /B:36 12 atoms, 12 bonds, 1 residue, 1 model selected > select /B:37 7 atoms, 7 bonds, 1 residue, 1 model selected > select /B:36 12 atoms, 12 bonds, 1 residue, 1 model selected > select /B:37 7 atoms, 7 bonds, 1 residue, 1 model selected > select /B:38 4 atoms, 3 bonds, 1 residue, 1 model selected > select /B:302 4 atoms, 3 bonds, 1 residue, 1 model selected > select /B:303 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:304 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:303 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:36 12 atoms, 12 bonds, 1 residue, 1 model selected > select /B:37 7 atoms, 7 bonds, 1 residue, 1 model selected > select /B:304 9 atoms, 8 bonds, 1 residue, 1 model selected > select /B:302 4 atoms, 3 bonds, 1 residue, 1 model selected > select /B:34 8 atoms, 7 bonds, 1 residue, 1 model selected > select /B:33 11 atoms, 11 bonds, 1 residue, 1 model selected > select /B:35 9 atoms, 8 bonds, 1 residue, 1 model selected > style sel stick Changed 9 atom styles > show sel atoms > color sel byelement > label sel text ""/{0.chain_id} {0.name} {0.number}{0.insertion_code}"" > save ""C:/Users/amyee/OneDrive - University of Illinois - Urbana/UIUC/PhD/Lab > Work/2021/February_2021/2_23_2021/BioI_3EJB/BioI.cxs"" > save ""C:/Users/amyee/OneDrive - University of Illinois - Urbana/UIUC/PhD/Lab > Work/2021/February_2021/2_23_2021/BioI_3EJB/BioI.cxs"" opened ChimeraX session > select /B 3319 atoms, 3168 bonds, 9 pseudobonds, 603 residues, 3 models selected > show sel surfaces > coulombic sel The following heavy (non-hydrogen) atoms are missing, which may result in inaccurate electrostatics: /B ASP 217 CG, /B ASP 217 OD1, /B ASP 217 OD2, and /B GLU 394 OXT /B GLY 213 OXT Traceback (most recent call last): File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\toolbar\tool.py"", line 202, in callback bundle_info.run_provider(session, name, session.toolbar, display_name=display_name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\toolshed\info.py"", line 363, in run_provider return api._api_caller.run_provider(api, session, name, mgr, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\toolshed\\__init__.py"", line 1273, in run_provider return cls._get_func(api, ""run_provider"")(session, name, mgr, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\\__init__.py"", line 52, in run_provider shortcuts.run_provider(session, name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 1221, in run_provider keyboard_shortcuts(session).try_shortcut(name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 376, in try_shortcut self.run_shortcut(keys) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 394, in run_shortcut sc.run(self.session, status = self._enabled) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 313, in run f(s) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 537, in run_expanded_command run(session, cmd) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 480, in run run_command(session, command, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\commands\run.py"", line 31, in run results = command.run(text, log=log) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\commands\cli.py"", line 2805, in run result = ci.function(session, **kw_args) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\cmd.py"", line 97, in cmd_coulombic assign_charges(session, needs_assignment, his_scheme) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 96, in assign_charges assign_residue_charges(charged_residues, his_scheme) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 161, in assign_residue_charges a.charge = res_data[aname] KeyError: 'OXT' KeyError: 'OXT' File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 161, in assign_residue_charges a.charge = res_data[aname] See log for complete Python traceback. > surface style mesh > mlp sel Map values for surface ""3ejd.pdb_B SES surface"": minimum -28.84, mean -4.198, maximum 24.5 > coulombic sel The following heavy (non-hydrogen) atoms are missing, which may result in inaccurate electrostatics: /B ASP 217 CG, /B ASP 217 OD1, /B ASP 217 OD2, and /B GLU 394 OXT /B GLY 213 OXT Traceback (most recent call last): File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\toolbar\tool.py"", line 202, in callback bundle_info.run_provider(session, name, session.toolbar, display_name=display_name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\toolshed\info.py"", line 363, in run_provider return api._api_caller.run_provider(api, session, name, mgr, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\toolshed\\__init__.py"", line 1273, in run_provider return cls._get_func(api, ""run_provider"")(session, name, mgr, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\\__init__.py"", line 52, in run_provider shortcuts.run_provider(session, name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 1221, in run_provider keyboard_shortcuts(session).try_shortcut(name) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 376, in try_shortcut self.run_shortcut(keys) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 394, in run_shortcut sc.run(self.session, status = self._enabled) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 313, in run f(s) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 537, in run_expanded_command run(session, cmd) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\shortcuts\shortcuts.py"", line 480, in run run_command(session, command, **kw) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\commands\run.py"", line 31, in run results = command.run(text, log=log) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\core\commands\cli.py"", line 2805, in run result = ci.function(session, **kw_args) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\cmd.py"", line 97, in cmd_coulombic assign_charges(session, needs_assignment, his_scheme) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 96, in assign_charges assign_residue_charges(charged_residues, his_scheme) File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 161, in assign_residue_charges a.charge = res_data[aname] KeyError: 'OXT' KeyError: 'OXT' File ""C:\Program Files\ChimeraX 1.1\bin\lib\site- packages\chimerax\coulombic\coulombic.py"", line 161, in assign_residue_charges a.charge = res_data[aname] See log for complete Python traceback. OpenGL version: 3.3.0 NVIDIA 465.89 OpenGL renderer: NVIDIA GeForce RTX 2070 with Max-Q Design/PCIe/SSE2 OpenGL vendor: NVIDIA Corporation Manufacturer: ASUSTeK COMPUTER INC. Model: Zephyrus S GX531GW_GX531GW OS: Microsoft Windows 10 Home (Build 19042) Memory: 17,022,173,184 MaxProcessMemory: 137,438,953,344 CPU: 12 Intel(R) Core(TM) i7-8750H CPU @ 2.20GHz"" PyQt version: 5.12.3 Compiled Qt version: 5.12.4 Runtime Qt version: 5.12.9 Installed Packages: alabaster: 0.7.12 appdirs: 1.4.4 Babel: 2.8.0 backcall: 0.2.0 blockdiag: 2.0.1 certifi: 2020.6.20 chardet: 3.0.4 ChimeraX-AddH: 2.1.3 ChimeraX-AlignmentAlgorithms: 2.0 ChimeraX-AlignmentHdrs: 3.2 ChimeraX-AlignmentMatrices: 2.0 ChimeraX-Alignments: 2.1file:///C:/Users/amyee/OneDrive - University of Illinois - Urbana/UIUC/PhD/Lab Work/2021/2_February_2021/2_23_2021/BioI_3EJB/BioI.cxs ChimeraX-Arrays: 1.0 ChimeraX-Atomic: 1.6.1 ChimeraX-AtomSearch: 2.0 ChimeraX-AxesPlanes: 2.0 ChimeraX-BasicActions: 1.1 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 1.0.1 ChimeraX-BondRot: 2.0 ChimeraX-BugReporter: 1.0 ChimeraX-BuildStructure: 2.0 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.0 ChimeraX-ButtonPanel: 1.0 ChimeraX-CageBuilder: 1.0 ChimeraX-CellPack: 1.0 ChimeraX-Centroids: 1.1 ChimeraX-ChemGroup: 2.0 ChimeraX-Clashes: 2.0 ChimeraX-ColorActions: 1.0 ChimeraX-ColorGlobe: 1.0 ChimeraX-CommandLine: 1.1.3 ChimeraX-ConnectStructure: 2.0 ChimeraX-Contacts: 1.0 ChimeraX-Core: 1.1 ChimeraX-CoreFormats: 1.0 ChimeraX-coulombic: 1.0.1 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-DataFormats: 1.0 ChimeraX-Dicom: 1.0 ChimeraX-DistMonitor: 1.1 ChimeraX-DistUI: 1.0 ChimeraX-Dssp: 2.0 ChimeraX-EMDB-SFF: 1.0 ChimeraX-ExperimentalCommands: 1.0 ChimeraX-FileHistory: 1.0 ChimeraX-FunctionKey: 1.0 ChimeraX-Geometry: 1.1 ChimeraX-gltf: 1.0 ChimeraX-Graphics: 1.0 ChimeraX-Hbonds: 2.0 ChimeraX-Help: 1.0 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.0 ChimeraX-ImageFormats: 1.0 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0 ChimeraX-Label: 1.0 ChimeraX-ListInfo: 1.0 ChimeraX-Log: 1.1.1 ChimeraX-LookingGlass: 1.1 ChimeraX-Map: 1.0.1 ChimeraX-MapData: 2.0 ChimeraX-MapEraser: 1.0 ChimeraX-MapFilter: 2.0 ChimeraX-MapFit: 2.0 ChimeraX-MapSeries: 2.0 ChimeraX-Markers: 1.0 ChimeraX-Mask: 1.0 ChimeraX-MatchMaker: 1.1 ChimeraX-MDcrds: 2.0 ChimeraX-MedicalToolbar: 1.0.1 ChimeraX-Meeting: 1.0 ChimeraX-MLP: 1.0 ChimeraX-mmCIF: 2.2 ChimeraX-MMTF: 2.0 ChimeraX-Modeller: 1.0 ChimeraX-ModelPanel: 1.0 ChimeraX-ModelSeries: 1.0 ChimeraX-Mol2: 2.0 ChimeraX-Morph: 1.0 ChimeraX-MouseModes: 1.0 ChimeraX-Movie: 1.0 ChimeraX-Neuron: 1.0 ChimeraX-Nucleotides: 2.0 ChimeraX-OpenCommand: 1.2.1 ChimeraX-PDB: 2.1 ChimeraX-PDBBio: 1.0 ChimeraX-PickBlobs: 1.0 ChimeraX-Positions: 1.0 ChimeraX-PresetMgr: 1.0 ChimeraX-PubChem: 2.0 ChimeraX-Read-Pbonds: 1.0 ChimeraX-Registration: 1.1 ChimeraX-RemoteControl: 1.0 ChimeraX-ResidueFit: 1.0 ChimeraX-RestServer: 1.0 ChimeraX-RNALayout: 1.0 ChimeraX-RotamerLibMgr: 2.0 ChimeraX-RotamerLibsDunbrack: 2.0 ChimeraX-RotamerLibsDynameomics: 2.0 ChimeraX-RotamerLibsRichardson: 2.0 ChimeraX-SaveCommand: 1.2 ChimeraX-SchemeMgr: 1.0 ChimeraX-SDF: 2.0 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0 ChimeraX-SeqView: 2.2 ChimeraX-Shape: 1.0.1 ChimeraX-Shell: 1.0 ChimeraX-Shortcuts: 1.0 ChimeraX-ShowAttr: 1.0 ChimeraX-ShowSequences: 1.0 ChimeraX-SideView: 1.0 ChimeraX-Smiles: 2.0 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.0.4 ChimeraX-STL: 1.0 ChimeraX-Storm: 1.0 ChimeraX-Struts: 1.0 ChimeraX-Surface: 1.0 ChimeraX-SwapAA: 2.0 ChimeraX-SwapRes: 2.0 ChimeraX-TapeMeasure: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.0 ChimeraX-ToolshedUtils: 1.0 ChimeraX-Tug: 1.0 ChimeraX-UI: 1.2.3 ChimeraX-uniprot: 2.0 ChimeraX-ViewDockX: 1.0 ChimeraX-Vive: 1.1 ChimeraX-VolumeMenu: 1.0 ChimeraX-VTK: 1.0 ChimeraX-WavefrontOBJ: 1.0 ChimeraX-WebCam: 1.0 ChimeraX-WebServices: 1.0 ChimeraX-Zone: 1.0 colorama: 0.4.3 comtypes: 1.1.7 cxservices: 1.0 cycler: 0.10.0 Cython: 0.29.20 decorator: 4.4.2 distlib: 0.3.1 docutils: 0.16 filelock: 3.0.12 funcparserlib: 0.3.6 gdcm: 2.8.8 grako: 3.16.5 h5py: 2.10.0 html2text: 2020.1.16 idna: 2.10 ihm: 0.16 imagecodecs: 2020.5.30 imagecodecs-lite: 2020.1.31 imagesize: 1.2.0 ipykernel: 5.3.0 ipython: 7.15.0 ipython-genutils: 0.2.0 jedi: 0.17.2 Jinja2: 2.11.2 jupyter-client: 6.1.3 jupyter-core: 4.6.3 kiwisolver: 1.2.0 line-profiler: 2.1.2 lxml: 4.5.1 MarkupSafe: 1.1.1 matplotlib: 3.2.1 msgpack: 1.0.0 netifaces: 0.10.9 networkx: 2.4 numexpr: 2.7.1 numpy: 1.18.5+mkl numpydoc: 1.0.0 openvr: 1.12.501 packaging: 20.4 parso: 0.7.1 pickleshare: 0.7.5 Pillow: 7.1.2 pip: 20.2.2 pkginfo: 1.5.0.1 prompt-toolkit: 3.0.7 psutil: 5.7.0 pycollada: 0.7.1 pydicom: 2.0.0 Pygments: 2.6.1 PyOpenGL: 3.1.5 PyOpenGL-accelerate: 3.1.5 pyparsing: 2.4.7 PyQt5-commercial: 5.12.3 PyQt5-sip: 4.19.19 PyQtWebEngine-commercial: 5.12.1 python-dateutil: 2.8.1 pytz: 2020.1 pywin32: 228 pyzmq: 19.0.2 qtconsole: 4.7.4 QtPy: 1.9.0 RandomWords: 0.3.0 requests: 2.24.0 scipy: 1.4.1 setuptools: 49.4.0 sfftk-rw: 0.6.6.dev0 six: 1.15.0 snowballstemmer: 2.0.0 sortedcontainers: 2.2.2 Sphinx: 3.1.1 sphinxcontrib-applehelp: 1.0.2 sphinxcontrib-blockdiag: 2.0.0 sphinxcontrib-devhelp: 1.0.2 sphinxcontrib-htmlhelp: 1.0.3 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 1.0.3 sphinxcontrib-serializinghtml: 1.1.4 suds-jurko: 0.6 tables: 3.6.1 tifffile: 2020.6.3 tinyarray: 1.2.2 tornado: 6.0.4 traitlets: 5.0.4 urllib3: 1.25.10 wcwidth: 0.2.5 webcolors: 1.11.1 wheel: 0.34.2 WMI: 1.5.1 File attachment: BioI.cxs }}} [attachment:""BioI.cxs""] " defect closed normal Surface/Binding Analysis duplicate all ChimeraX