Opened 4 years ago
Closed 4 years ago
#6157 closed defect (duplicate)
Coulombic failure with UNK chains
| Reported by: | Owned by: | Eric Pettersen | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Surface/Binding Analysis | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: macOS-10.16-x86_64-i386-64bit
ChimeraX Version: 1.3 (2021-12-08 23:08:33 UTC)
Description
(Describe the actions that caused this problem to occur here)
Log:
UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open /Users/niu/Downloads/5lc5.pdb
5lc5.pdb title:
Structure of mammalian respiratory complex I, CLASS2 [more info...]
Chain information for 5lc5.pdb #1
---
Chain | Description | UniProt
A | NADH dehydrogenase subunit 3 | NU3M_BOVIN
B | nadh dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial |
NDUS7_BOVIN
C | nadh dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial |
NDUS3_BOVIN
D | nadh dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial |
NDUS2_BOVIN
E | nadh dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial |
NDUV2_BOVIN
F | nadh dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial |
NDUV1_BOVIN
G | nadh-ubiquinone oxidoreductase 75 kda subunit, mitochondrial,nadh-
ubiquinone oxidoreductase 75 kda subunit, mitochondrial,nadh-ubiquinone
oxidoreductase 75 kda subunit, mitochondrial,nadh-ubiquinone oxidoreductase 75
kda subunit, NDUFS1 | NDUS1_BOVIN
H | NADH dehydrogenase subunit 1 | NU1M_BOVIN
I | nadh dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial |
NDUS8_BOVIN
J | NADH dehydrogenase subunit 6 | NU6M_BOVIN
K | NADH dehydrogenase subunit 4L | NU4LM_BOVIN
L | NADH dehydrogenase subunit 5 | NU5M_BOVIN
M | NADH dehydrogenase subunit 4 | NU4M_BOVIN
N | NADH dehydrogenase subunit 2 | NU2M_BOVIN
O | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, NDUFA10,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial |
NDUAA_BOVIN
P | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 9, mitochondrial |
Q | nadh dehydrogenase [ubiquinone] iron-sulfur protein 4, mitochondrial |
R | nadh dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh
dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh
dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh
dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial | NDUS6_BOVIN
S | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 2 | NDUA2_BOVIN
T | acyl carrier protein, mitochondrial | ACPM_BOVIN
U | acyl carrier protein, mitochondrial | ACPM_BOVIN
V | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 5 | NDUA5_BOVIN
W | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 6 | NDUA6_BOVIN
X | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 8,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 8,nadh dehydrogenase
[ubiquinone] 1 α subcomplex subunit 8,nadh dehydrogenase [ubiquinone] 1 α
subcomplex subunit 8 | NDUA8_BOVIN
Y | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 11 | NDUAB_BOVIN
Z | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase
[ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α
subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit
13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 13 | NDUAD_BOVIN
a | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 1 | NDUA1_BOVIN
b | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 3,nadh
dehydrogenase [ubiquinone] 1 α subcomplex subunit 3,nadh dehydrogenase
[ubiquinone] 1 α subcomplex subunit 3 | NDUA3_BOVIN
c | nadh dehydrogenase [ubiquinone] 1 subunit C1, mitochondrial | NDUC1_BOVIN
d | nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase
[ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh
dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1
subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase
[ubiquinone] 1 subunit C2 | NDUC2_BOVIN
e | nadh dehydrogenase [ubiquinone] iron-sulfur protein 5 | NDUS5_BOVIN
f | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 1 | NDUB1_BOVIN
g | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 11, mitochondrial |
NDUBB_BOVIN
h | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5,
mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5,
mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5,
mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5,
mitochondrial | NDUB5_BOVIN
i | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 6,nadh
dehydrogenase [ubiquinone] 1 β subcomplex subunit 6,nadh dehydrogenase
[ubiquinone] 1 β subcomplex subunit 6,nadh dehydrogenase [ubiquinone] 1 β
subcomplex subunit 6 | NDUB6_BOVIN
j | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 2, NDUFB2 |
k | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 3, NDUFB3 |
l | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 8, NDUFB8 |
m | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 4,nadh
dehydrogenase [ubiquinone] 1 β subcomplex subunit 4,nadh dehydrogenase
[ubiquinone] 1 β subcomplex subunit 4,nadh dehydrogenase [ubiquinone] 1 β
subcomplex subunit 4 | NDUB4_BOVIN
n | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 9,nadh
dehydrogenase [ubiquinone] 1 β subcomplex subunit 9,nadh dehydrogenase
[ubiquinone] 1 β subcomplex subunit 9,nadh dehydrogenase [ubiquinone] 1 β
subcomplex subunit 9 | NDUB9_BOVIN
o | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 7 | NDUB7_BOVIN
p | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 10, NDUFB10,nadh
dehydrogenase [ubiquinone] 1 β subcomplex subunit 10,nadh dehydrogenase
[ubiquinone] 1 β subcomplex subunit 10, NDUFB10 | NDUBA_BOVIN
q | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 12 | NDUAC_BOVIN
r | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 7, NDUFA7 |
s | nadh dehydrogenase [ubiquinone] flavoprotein 3, NDUFV3 |
Non-standard residues in 5lc5.pdb #1
---
FES — FE2/S2 (inorganic) cluster
FMN — flavin mononucleotide (riboflavin monophosphate)
NAP — nadp nicotinamide-adenine-dinucleotide phosphate
(2'-monophosphoadenosine 5'-diphosphoribose)
SF4 — iron/sulfur cluster
ZN — zinc ion
> surface
> hide target a
> ui tool show "Color Actions"
> set bgColor white
> ui tool show "Color Actions"
> color bychain
> color bypolymer
> color byhetero
[Repeated 1 time(s)]
> color byelement
> color byhetero
> color bynucleotide
> color bychain
> color bypolymer
> ui tool show "Color Actions"
> save /Users/niu/Downloads/5lc5.tif width 2000 height 1704 supersample 3
> rainbow
> save /Users/niu/Downloads/5lc5-1.tif width 2000 height 1704 supersample 3
> transparentBackground true
> save /Users/niu/Downloads/5lc5-1.tif width 797 height 679 supersample 3
> color byhetero
[Repeated 1 time(s)]
> color bychain
> save /Users/niu/Downloads/5lc5-2.tif width 797 height 679 supersample 3
> save /Users/niu/Downloads/5lc5-2.tif width 2000 height 1704 supersample 4
> transparentBackground true
> color bypolymer
> save /Users/niu/Downloads/5lc5.tif width 2000 height 1704 supersample 3
> transparentBackground true
> color byhetero
> color bychain
> rainbow
> coulombic
Using Amber 20 recommended default charges and atom types for standard
residues
Traceback (most recent call last):
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/toolbar/tool.py", line 205, in callback
bundle_info.run_provider(session, name, session.toolbar,
display_name=display_name)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/toolshed/info.py", line 381, in run_provider
return api._api_caller.run_provider(api, session, name, mgr, **kw)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/toolshed/__init__.py", line 1284, in run_provider
return cls._get_func(api, "run_provider")(session, name, mgr, **kw)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/__init__.py", line 52, in run_provider
shortcuts.run_provider(session, name)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 1334, in run_provider
keyboard_shortcuts(session).try_shortcut(name)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 390, in try_shortcut
self.run_shortcut(keys)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 408, in run_shortcut
sc.run(self.session, status = self._enabled)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 327, in run
f(s)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 61, in func_plus_tip
func(cmd + " %s")(session)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 569, in run_expanded_command
run(session, cmd)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/shortcuts/shortcuts.py", line 512, in run
run_command(session, command, **kw)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/commands/run.py", line 36, in run
results = command.run(text, log=log, return_json=return_json)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/commands/cli.py", line 2856, in run
result = ci.function(session, **kw_args)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/coulombic/cmd.py", line 90, in cmd_coulombic
assign_charges(session, needs_assignment, his_scheme, charge_method,
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/coulombic/coulombic.py", line 99, in assign_charges
add_charges(session, charged_residues, method=charge_method, status=status,
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/add_charge/charge.py", line 23, in add_charges
uncharged_res_types = add_standard_charges(session, residues, status=status,
query_user=query_user,
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/add_charge/charge.py", line 186, in add_standard_charges
fr = FakeRes(connected)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/add_charge/charge.py", line 775, in __init__
raise ValueError("Could not come up with unique atom name in mega-residue")
ValueError: Could not come up with unique atom name in mega-residue
ValueError: Could not come up with unique atom name in mega-residue
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/add_charge/charge.py", line 775, in __init__
raise ValueError("Could not come up with unique atom name in mega-residue")
See log for complete Python traceback.
OpenGL version: 4.1 Metal - 76.3
OpenGL renderer: Apple M1 Pro
OpenGL vendor: AppleHardware:
Hardware Overview:
Model Name: MacBook Pro
Model Identifier: MacBookPro18,3
Processor Name: Unknown
Processor Speed: 2.4 GHz
Number of Processors: 1
Total Number of Cores: 10
L2 Cache: 20 MB
Memory: 16 GB
Software:
System Software Overview:
System Version: macOS 12.1 (21C52)
Kernel Version: Darwin 21.2.0
Time since boot: 1 day 20:11
Graphics/Displays:
Apple G13X:
Chipset Model: Apple G13X
Type: GPU
Bus: Built-In
Total Number of Cores: 14
Vendor: Apple (0x106b)
Metal Family: Supported, Metal GPUFamily Apple 7
Displays:
Color LCD:
Display Type: Built-in Liquid Retina XDR Display
Resolution: 3024 x 1964 Retina
Main Display: Yes
Mirror: Off
Online: Yes
Automatically Adjust Brightness: No
Connection Type: Internal
Locale: (None, 'UTF-8')
PyQt5 5.15.2, Qt 5.15.2
Installed Packages:
alabaster: 0.7.12
appdirs: 1.4.4
appnope: 0.1.2
Babel: 2.9.1
backcall: 0.2.0
blockdiag: 2.0.1
certifi: 2021.5.30
cftime: 1.5.1.1
charset-normalizer: 2.0.9
ChimeraX-AddCharge: 1.2.2
ChimeraX-AddH: 2.1.11
ChimeraX-AlignmentAlgorithms: 2.0
ChimeraX-AlignmentHdrs: 3.2
ChimeraX-AlignmentMatrices: 2.0
ChimeraX-Alignments: 2.2.3
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.0.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.0
ChimeraX-Atomic: 1.31
ChimeraX-AtomicLibrary: 4.2
ChimeraX-AtomSearch: 2.0
ChimeraX-AtomSearchLibrary: 1.0
ChimeraX-AxesPlanes: 2.0
ChimeraX-BasicActions: 1.1
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.0
ChimeraX-BondRot: 2.0
ChimeraX-BugReporter: 1.0
ChimeraX-BuildStructure: 2.6.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.1
ChimeraX-ButtonPanel: 1.0
ChimeraX-CageBuilder: 1.0
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.2
ChimeraX-ChemGroup: 2.0
ChimeraX-Clashes: 2.2.2
ChimeraX-ColorActions: 1.0
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5
ChimeraX-CommandLine: 1.1.5
ChimeraX-ConnectStructure: 2.0
ChimeraX-Contacts: 1.0
ChimeraX-Core: 1.3
ChimeraX-CoreFormats: 1.1
ChimeraX-coulombic: 1.3.2
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0
ChimeraX-DataFormats: 1.2.2
ChimeraX-Dicom: 1.0
ChimeraX-DistMonitor: 1.1.5
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: 1.1
ChimeraX-Hbonds: 2.1.2
ChimeraX-Help: 1.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ItemsInspection: 1.0
ChimeraX-Label: 1.1
ChimeraX-ListInfo: 1.1.1
ChimeraX-Log: 1.1.4
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.8.1
ChimeraX-Map: 1.1
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0
ChimeraX-MapFilter: 2.0
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1
ChimeraX-Markers: 1.0
ChimeraX-Mask: 1.0
ChimeraX-MatchMaker: 2.0.4
ChimeraX-MDcrds: 2.6
ChimeraX-MedicalToolbar: 1.0.1
ChimeraX-Meeting: 1.0
ChimeraX-MLP: 1.1
ChimeraX-mmCIF: 2.4
ChimeraX-MMTF: 2.1
ChimeraX-Modeller: 1.2.6
ChimeraX-ModelPanel: 1.2.1
ChimeraX-ModelSeries: 1.0
ChimeraX-Mol2: 2.0
ChimeraX-Morph: 1.0
ChimeraX-MouseModes: 1.1
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nucleotides: 2.0.2
ChimeraX-OpenCommand: 1.7
ChimeraX-PDB: 2.6.5
ChimeraX-PDBBio: 1.0
ChimeraX-PDBLibrary: 1.0.2
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.0.1
ChimeraX-PubChem: 2.1
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1
ChimeraX-RemoteControl: 1.0
ChimeraX-ResidueFit: 1.0
ChimeraX-RestServer: 1.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 2.0.1
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.4.6
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0
ChimeraX-Shortcuts: 1.1
ChimeraX-ShowAttr: 1.0
ChimeraX-ShowSequences: 1.0
ChimeraX-SideView: 1.0
ChimeraX-Smiles: 2.1
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.6.1
ChimeraX-STL: 1.0
ChimeraX-Storm: 1.0
ChimeraX-Struts: 1.0
ChimeraX-Surface: 1.0
ChimeraX-SwapAA: 2.0
ChimeraX-SwapRes: 2.1
ChimeraX-TapeMeasure: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1
ChimeraX-ToolshedUtils: 1.2
ChimeraX-Tug: 1.0
ChimeraX-UI: 1.13.7
ChimeraX-uniprot: 2.2
ChimeraX-UnitCell: 1.0
ChimeraX-ViewDockX: 1.0.1
ChimeraX-VIPERdb: 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: 0.4.4
cxservices: 1.1
cycler: 0.11.0
Cython: 0.29.24
decorator: 5.1.0
docutils: 0.17.1
filelock: 3.0.12
funcparserlib: 0.3.6
grako: 3.16.5
h5py: 3.6.0
html2text: 2020.1.16
idna: 3.3
ihm: 0.21
imagecodecs: 2021.4.28
imagesize: 1.3.0
ipykernel: 5.5.5
ipython: 7.23.1
ipython-genutils: 0.2.0
jedi: 0.18.0
Jinja2: 3.0.1
jupyter-client: 6.1.12
jupyter-core: 4.9.1
kiwisolver: 1.3.2
lxml: 4.6.3
lz4: 3.1.3
MarkupSafe: 2.0.1
matplotlib: 3.4.3
matplotlib-inline: 0.1.3
msgpack: 1.0.2
netCDF4: 1.5.7
networkx: 2.6.3
numexpr: 2.8.0
numpy: 1.21.2
openvr: 1.16.801
packaging: 21.0
ParmEd: 3.2.0
parso: 0.8.3
pexpect: 4.8.0
pickleshare: 0.7.5
Pillow: 8.3.2
pip: 21.2.4
pkginfo: 1.7.1
prompt-toolkit: 3.0.23
psutil: 5.8.0
ptyprocess: 0.7.0
pycollada: 0.7.1
pydicom: 2.1.2
Pygments: 2.10.0
PyOpenGL: 3.1.5
PyOpenGL-accelerate: 3.1.5
pyparsing: 3.0.6
PyQt5-commercial: 5.15.2
PyQt5-sip: 12.8.1
PyQtWebEngine-commercial: 5.15.2
python-dateutil: 2.8.2
pytz: 2021.3
pyzmq: 22.3.0
qtconsole: 5.1.1
QtPy: 1.11.3
RandomWords: 0.3.0
requests: 2.26.0
scipy: 1.7.1
setuptools: 57.5.0
sfftk-rw: 0.7.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
Sphinx: 4.2.0
sphinx-autodoc-typehints: 1.12.0
sphinxcontrib-applehelp: 1.0.2
sphinxcontrib-blockdiag: 2.0.0
sphinxcontrib-devhelp: 1.0.2
sphinxcontrib-htmlhelp: 2.0.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
suds-jurko: 0.6
tifffile: 2021.4.8
tinyarray: 1.2.3
tornado: 6.1
traitlets: 5.1.1
urllib3: 1.26.7
wcwidth: 0.2.5
webcolors: 1.11.1
wheel: 0.37.0
wheel-filename: 1.3.0
Change History (2)
comment:1 by , 4 years ago
| Component: | Unassigned → Surface/Binding Analysis |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → accepted |
| Summary: | ChimeraX bug report submission → Coulombic failure with UNK chains |
comment:2 by , 4 years ago
| Resolution: | → duplicate |
|---|---|
| Status: | accepted → closed |
Note:
See TracTickets
for help on using tickets.