Opened 3 weeks ago

Closed 2 weeks ago

#19195 closed defect (fixed)

Crash deleting atoms when cavities shown

Reported by: dyzhou@… Owned by: Eric Pettersen
Priority: normal Milestone:
Component: Core Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-15.0.1-arm64-arm-64bit
ChimeraX Version: 1.10 (2025-06-26 08:57:52 UTC)
Description
Last time you used ChimeraX it crashed.
Please describe steps that led to the crash here.
Fatal Python error: Segmentation fault

Thread 0x00000003122bf000 (most recent call first):
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 324 in wait
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 622 in wait
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1392 in run
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Current thread 0x00000001ef5f3240 (most recent call first):
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/atomic/molarray.py", line 830 in delete
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/std_commands/delete.py", line 50 in delete_atoms
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/commands/cli.py", line 3221 in run
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/commands/run.py", line 49 in run
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 1465 in 
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 368 in event_loop
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1057 in init
  File "/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1220 in 
  File "", line 88 in _run_code
  File "", line 198 in _run_module_as_main

Extension modules: chimerax.arrays._arrays, numpy.core._multiarray_umath, numpy.core._multiarray_tests, numpy.linalg._umath_linalg, numpy.fft._pocketfft_internal, numpy.random._common, numpy.random.bit_generator, numpy.random._bounded_integers, numpy.random._mt19937, numpy.random.mtrand, numpy.random._philox, numpy.random._pcg64, numpy.random._sfc64, numpy.random._generator, chimerax.geometry._geometry, PyQt6.QtCore, PyQt6.QtGui, PyQt6.QtWidgets, PyQt6.QtNetwork, PyQt6.QtPrintSupport, PyQt6.QtWebChannel, PyQt6.QtWebEngineCore, PyQt6.QtWebEngineWidgets, chimerax.atomic_lib._load_libs, tinyarray, chimerax.atomic.cymol, chimerax.atomic.cytmpl, chimerax.pdb_lib._load_libs, chimerax.map._map, psutil._psutil_osx, psutil._psutil_posix, chimerax.surface._surface, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, lz4._version, lz4.frame._frame, msgpack._cmsgpack, PIL._imaging, chimerax.core._serialize, PyQt6.QtOpenGL, PyQt6.QtOpenGLWidgets, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, chimerax.pdb._pdbio, lxml._elementpath, lxml.etree (total: 55)


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  "uptime" : 1400000,
  "procRole" : "Foreground",
  "version" : 2,
  "userID" : 501,
  "deployVersion" : 210,
  "modelCode" : "Mac14,2",
  "coalitionID" : 12461,
  "osVersion" : {
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    "build" : "24A348",
    "releaseType" : "User"
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  "captureTime" : "2025-10-21 11:10:26.4408 +0800",
  "codeSigningMonitor" : 1,
  "incident" : "E301E820-CF9D-4607-ACE7-5C32A3C6D4AC",
  "pid" : 63402,
  "translated" : false,
  "cpuType" : "ARM-64",
  "roots_installed" : 0,
  "bug_type" : "309",
  "procLaunch" : "2025-10-21 11:09:58.2092 +0800",
  "procStartAbsTime" : 33947113485309,
  "procExitAbsTime" : 33947790822432,
  "procName" : "ChimeraX",
  "procPath" : "\/Applications\/ChimeraX-1.10.app\/Contents\/MacOS\/ChimeraX",
  "bundleInfo" : {"CFBundleShortVersionString":"1.10.0","CFBundleVersion":"1.10.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
  "storeInfo" : {"deviceIdentifierForVendor":"8AA5D8BE-0809-5F6A-A36B-399C1752C459","thirdParty":true},
  "parentProc" : "launchd",
  "parentPid" : 1,
  "coalitionName" : "edu.ucsf.cgl.ChimeraX",
  "crashReporterKey" : "FA153C55-5783-7511-A83D-38C3B6202F68",
  "codeSigningID" : "edu.ucsf.cgl.ChimeraX",
  "codeSigningTeamID" : "LWV8X224YF",
  "codeSigningFlags" : 570491649,
  "codeSigningValidationCategory" : 6,
  "codeSigningTrustLevel" : 4294967295,
  "instructionByteStream" : {"beforePC":"fyMD1f17v6n9AwCRcuD\/l78DAJH9e8Go\/w9f1sADX9YQKYDSARAA1A==","atPC":"AwEAVH8jA9X9e7+p\/QMAkWfg\/5e\/AwCR\/XvBqP8PX9bAA1\/WcAqA0g=="},
  "bootSessionUUID" : "F54C5805-71AF-4696-A166-B5E0CD25B251",
  "wakeTime" : 8528,
  "sleepWakeUUID" : "E610B075-5C8D-4518-B34B-092D91D52564",
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  "exception" : {"codes":"0x0000000000000001, 0x0000000000000010","rawCodes":[1,16],"type":"EXC_BAD_ACCESS","signal":"SIGSEGV","subtype":"KERN_INVALID_ADDRESS at 0x0000000000000010"},
  "termination" : {"flags":0,"code":11,"namespace":"SIGNAL","indicator":"Segmentation fault: 11","byProc":"ChimeraX","byPid":63402},
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  "vmSummary" : "ReadOnly portion of Libraries: Total=1.8G resident=0K(0%) swapped_out_or_unallocated=1.8G(100%)\nWritable regions: Total=2.1G written=1205K(0%) resident=1205K(0%) swapped_out=0K(0%) unallocated=2.1G(100%)\n\n                                VIRTUAL   REGION \nREGION TYPE                        SIZE    COUNT (non-coalesced) \n===========                     =======  ======= \nAccelerate framework               128K        1 \nActivity Tracing                   256K        1 \nCG image                           224K       11 \nColorSync                          656K       30 \nCoreAnimation                      944K       59 \nCoreGraphics                        32K        2 \nCoreUI image data                 2720K       19 \nFoundation                          16K        1 \nKernel Alloc Once                   32K        1 \nMALLOC                             1.5G       79 \nMALLOC guard page                  288K       18 \nMach message                        64K        3 \nOpenGL GLSL                        256K        3 \nSTACK GUARD                        672K       42 \nStack                            217.9M       43 \nStack Guard                       56.0M        1 \nVM_ALLOCATE                      187.8M       98 \nVM_ALLOCATE (reserved)           128.0M        2         reserved VM address space (unallocated)\n__AUTH                            4914K      649 \n__AUTH_CONST                      68.7M      897 \n__CTF                               824        1 \n__DATA                            34.8M     1039 \n__DATA_CONST                      34.2M     1054 \n__DATA_DIRTY                      2761K      339 \n__FONT_DATA                        2352        1 \n__GLSLBUILTINS                    5174K        1 \n__INFO_FILTER                         8        1 \n__LINKEDIT                       615.2M      153 \n__OBJC_RW                         2353K        1 \n__TEXT                             1.2G     1072 \n__TPRO_CONST                       272K        2 \ndyld private memory                 80K        2 \nmapped file                      272.3M       62 \nowned unmapped memory             1152K        1 \npage table in kernel              1205K        1 \nshared memory                     3712K       26 \n===========                     =======  ======= \nTOTAL                              4.4G     5716 \nTOTAL, minus reserved VM space     4.2G     5716 \n",
  "legacyInfo" : {
  "threadTriggered" : {
    "name" : "CrBrowserMain",
    "queue" : "com.apple.main-thread"
  }
},
  "logWritingSignature" : "9a6a4c853e1d45907f3243f97699ab8d630c58ce",
  "trialInfo" : {
  "rollouts" : [
    {
      "rolloutId" : "64628732bf2f5257dedc8988",
      "factorPackIds" : {

      },
      "deploymentId" : 240000001
    },
    {
      "rolloutId" : "67648e5334a82511f4acf879",
      "factorPackIds" : {

      },
      "deploymentId" : 240000008
    }
  ],
  "experiments" : [

  ]
}
}
===== Log before crash start =====
UCSF ChimeraX version: 1.10 (2025-06-26)  
© 2016-2025 Regents of the University of California. All rights reserved.  

> open
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2hf0_cavity_KVFinder.cxs

Populating font family aliases took 200 ms. Replace uses of missing font
family "Times" with one that exists to avoid this cost.  

Log from Fri Aug 1 14:06:38 2025UCSF ChimeraX version: 1.10 (2025-06-26)  
© 2016-2025 Regents of the University of California. All rights reserved.  

> open
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

Log from Fri Aug 1 09:32:20 2025UCSF ChimeraX version: 1.10 (2025-06-26)  
© 2016-2025 Regents of the University of California. All rights reserved.  

> open
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

Log from Thu Jul 31 17:28:37 2025UCSF ChimeraX version: 1.10 (2025-06-26)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> select /A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> hide sel atoms

> ~label (#!1 & sel) residues

> ~label (#!1 & sel) atoms

> label (#!1 & sel) atoms attribute bfactor

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2x1d_forcomp.pdb
> format pdb

2x1d_forcomp.pdb title:  
The crystal structure of mature acyl coenzyme A:isopenicillin N
acyltransferase from penicillium chrysogenum [more info...]  
  
Chain information for 2x1d_forcomp.pdb #2  
---  
Chain | Description  
B | acyl-coenzyme  
  
Non-standard residues in 2x1d_forcomp.pdb #2  
---  
CSD — (CSD)  
  
53 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> hide atoms

> ui tool show Matchmaker

> matchmaker #2 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with 2x1d_forcomp.pdb, chain B (#2),
sequence alignment score = 95.7  
RMSD between 38 pruned atom pairs is 1.061 angstroms; (across all 226 pairs:
6.657)  
  

> ui tool show "Show Sequence Viewer"

> sequence chain #1/A

Alignment identifier is 1/A  

> select
> #1/A:3-8,18-29,34-40,46-51,62-65,69-75,119-125,133-138,146-147,151-155,230-231,234-245,249-257,265-273

768 atoms, 773 bonds, 94 residues, 1 model selected  

> select clear

[Repeated 1 time(s)]

> ~label #1-2 residues

> label delete pseudobonds

> select #1/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel gray

> ui tool show "Color Actions"

> color sel light gray

> select #2/B

2257 atoms, 2041 bonds, 514 residues, 1 model selected  

> color sel light green

[Repeated 1 time(s)]

> color sel pale green

> color sel light green

> select #1/A:3

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel yellow

> select #1/A:3

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select #2/B:103

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel yellow

> ui tool show "Modeller Comparative"

Populating font family aliases took 203 ms. Replace uses of missing font
family "Times" with one that exists to avoid this cost.  

> ui tool show "Show Sequence Viewer"

> sequence chain #1/A

Alignment identifier is 1/A  

> sequence chain #2/B

Alignment identifier is 2/B  

> ui tool show "Modeller Comparative"

> modeller comparative 1/A:1 2/B:1 numModels 5 fast false multichain true
> hetPreserve false hydrogens false waterPreserve false

Webservices job id: COBSH51IVJMNC5Z0  

> ui tool show "Modeller Comparative"

> modeller comparative 1/A:1 2/B:1 numModels 5 fast false multichain true
> hetPreserve false hydrogens false waterPreserve false

Webservices job id: 36S2GIWY4QPCD7RA  
Webservices job finished: COBSH51IVJMNC5Z0  
Modeller job (ID COBSH51IVJMNC5Z0) finished  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1433.1  
RMSD between 272 pruned atom pairs is 0.155 angstroms; (across all 272 pairs:
0.155)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1424.1  
RMSD between 272 pruned atom pairs is 0.148 angstroms; (across all 272 pairs:
0.148)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1426.5  
RMSD between 272 pruned atom pairs is 0.148 angstroms; (across all 272 pairs:
0.148)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1422.3  
RMSD between 272 pruned atom pairs is 0.144 angstroms; (across all 272 pairs:
0.144)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1433.7  
RMSD between 272 pruned atom pairs is 0.166 angstroms; (across all 272 pairs:
0.166)  
  
Associated target chain A to chain A with 0 mismatches  
[Repeated 4 time(s)] Chain information for target  
---  
Chain | Description  
3.1/A 3.2/A 3.3/A 3.4/A 3.5/A | No description available  
  
Webservices job finished: 36S2GIWY4QPCD7RA  
Modeller job (ID 36S2GIWY4QPCD7RA) finished  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1433.1  
RMSD between 272 pruned atom pairs is 0.155 angstroms; (across all 272 pairs:
0.155)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1424.1  
RMSD between 272 pruned atom pairs is 0.148 angstroms; (across all 272 pairs:
0.148)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1426.5  
RMSD between 272 pruned atom pairs is 0.148 angstroms; (across all 272 pairs:
0.148)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1422.3  
RMSD between 272 pruned atom pairs is 0.144 angstroms; (across all 272 pairs:
0.144)  
  
Parameters  
---  
Chain pairing | ss  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with target, chain A (#), sequence
alignment score = 1433.7  
RMSD between 272 pruned atom pairs is 0.166 angstroms; (across all 272 pairs:
0.166)  
  
Associated target chain A to chain A with 0 mismatches  
[Repeated 4 time(s)] Chain information for target  
---  
Chain | Description  
4.1/A 4.2/A 4.3/A 4.4/A 4.5/A | No description available  
  

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select
> #2/B:104-108,115-123,130-135,143-148,155-158,163-167,211-216,221-227,230-234,241-244,311-320,325-330,338-343

647 atoms, 649 bonds, 79 residues, 1 model selected  

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:122

11 atoms, 11 bonds, 1 residue, 1 model selected  

> select #2/B:122

11 atoms, 11 bonds, 1 residue, 1 model selected  

> select #2/B:122-123

22 atoms, 23 bonds, 2 residues, 1 model selected  

> select #2/B:120,122-123

36 atoms, 38 bonds, 3 residues, 1 model selected  

> select #2/B:120,122-123,166

48 atoms, 50 bonds, 4 residues, 1 model selected  

> show sel atoms

> label sel text "{0.label_one_letter_code} {0.number}{0.insertion_code}"

> label height 2

> label height 1.5

> label height 1.2

[Repeated 1 time(s)]

> select #3.1/A#3.2/A#3.3/A#3.4/A#3.5/A#4.1/A#4.2/A#4.3/A#4.4/A#4.5/A

21780 atoms, 22270 bonds, 2760 residues, 10 models selected  

> delete atoms sel

> delete bonds sel

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:120

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:120,122

25 atoms, 26 bonds, 2 residues, 1 model selected  

> select #2/B:120,122-123

36 atoms, 38 bonds, 3 residues, 1 model selected  

> select #2/B:120,122-123,166

48 atoms, 50 bonds, 4 residues, 1 model selected  

> ui tool show "Color Actions"

[Repeated 1 time(s)]

> color sel byhetero

> color sel byelement

> color sel byhetero

[Repeated 1 time(s)]

> undo

[Repeated 3 time(s)]

> color sel byhetero

> select #1/A:26

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/A:26

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/A:26,28

20 atoms, 18 bonds, 2 residues, 1 model selected  

> select #1/A:26,28-29

31 atoms, 30 bonds, 3 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47

39 atoms, 37 bonds, 4 residues, 1 model selected  

> select #1/A:26,28-29,47,73

47 atoms, 44 bonds, 5 residues, 1 model selected  

> select #1/A:26,28-29,47,73

47 atoms, 44 bonds, 5 residues, 1 model selected  

> select #1/A:26,28-29,47,73

47 atoms, 44 bonds, 5 residues, 1 model selected  

> select clear

> ui tool show "Show Sequence Viewer"

> sequence chain #1/A

Alignment identifier is 1/A  

> select #1/A:26

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/A:26

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/A:26,28

20 atoms, 18 bonds, 2 residues, 1 model selected  

> select #1/A:26,28-29

31 atoms, 30 bonds, 3 residues, 1 model selected  

> select #1/A:26,28-29,73

39 atoms, 37 bonds, 4 residues, 1 model selected  

> show sel atoms

> ui tool show "Color Actions"

> color sel byhetero

> label sel text "{0.label_one_letter_code} {0.number}{0.insertion_code}"

> label height 1.2

[Repeated 2 time(s)]

> color sel red target l

> select clear

> label height 1

[Repeated 1 time(s)]

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_2x1d_bindingsites_compX.cxs

> cartoon style width 1.2 thickness 0.2

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #2/B:103

8 atoms, 7 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> cofr sel

> view sel

[Repeated 1 time(s)]

> ui tool show "Selection Inspector"

> ui tool show "Side View"

> select clear

> view

[Repeated 1 time(s)]

> label height 1

> label height 0.5

> label height 0.6

[Repeated 1 time(s)]

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_2x1d_bindingsites_compX.cxs

[Repeated 2 time(s)]

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2hf0_forcomp.pdb

2hf0_forcomp.pdb title:  
Bifidobacterium longum bile salt hydrolase [more info...]  
  
Chain information for 2hf0_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | bile salt hydrolase | Q9KK62_BIFLO 1-316  
  

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #2  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #2  
---  
SO4 — sulfate ion  
  

> label delete pseudobonds

> cartoon style width 1.2 thickness 0.2

> hide atoms

> select #2/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel light gray target l

[Repeated 1 time(s)]

> color sel light gray

> color sel gray

> color sel light gray

> select #1/B

2594 atoms, 2528 bonds, 447 residues, 1 model selected  

> color sel cyan

> select #2/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> color sel gray

> select clear

> select #2/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> color (#!2 & sel) light gray

> select clear

> select #2/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> color (#!2 & sel) gray

> select clear

> ui tool show "Show Sequence Viewer"

> sequence chain #1/B

Alignment identifier is 1/B  

> sequence chain #2/A

Alignment identifier is 2/A  

> select #2/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #2/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel yellow

> color sel byhetero

> select #1/B:1

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #1/B:1

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel yellow

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #2/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #2/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select clear

> ui tool show "Show Sequence Viewer"

> select #1/B:17

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/B:17

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #1/B:17,20

19 atoms, 17 bonds, 2 residues, 1 model selected  

> select #1/B:17,20,81

27 atoms, 24 bonds, 3 residues, 1 model selected  

> select #1/B:17,20,81,172

35 atoms, 31 bonds, 4 residues, 1 model selected  

> select #1/B:17,20,81,172,225

46 atoms, 41 bonds, 5 residues, 1 model selected  

> show sel atoms

> color sel byhetero target l

[Repeated 1 time(s)]

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #2/A:26

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select #2/A:26-27

19 atoms, 18 bonds, 2 residues, 1 model selected  

> select #2/A:26-27,75

27 atoms, 25 bonds, 3 residues, 1 model selected  

> select #2/A:26-27,75,157

35 atoms, 32 bonds, 4 residues, 1 model selected  

> select #2/A:26-27,75,157,166

44 atoms, 40 bonds, 5 residues, 1 model selected  

> show sel atoms

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> label height 0.5

> select clear

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_2hf0_bindingsites_compX.cxs

> ui tool show "Side View"

[Repeated 1 time(s)]

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_2hf0_bindingsites_compX.cxs

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> cartoon style width 1.2 thickness 0.2

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (388 )  
Cannot find LINK/SSBOND residue NAG (1 )  
Cannot find LINK/SSBOND residue NAG (404 )  
9 messages similar to the above omitted  
  
5u7z_forcomp.pdb title:  
Human acid ceramidase (ASAH1, acdase) self-activated [more info...]  
  
Chain information for 5u7z_forcomp.pdb #2  
---  
Chain | Description | UniProt  
B | acid ceramidase | A8K0B6_HUMAN 141-395  
  

> ui tool show Matchmaker

> matchmaker #2 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8sv7A.pdb, chain A (#1) with 5u7z_forcomp.pdb, chain B (#2),
sequence alignment score = 90.9  
RMSD between 56 pruned atom pairs is 1.179 angstroms; (across all 214 pairs:
7.586)  
  

> cartoon style width 1.2 thickness 0.2

> label delete pseudobonds

> hide atoms

> select #1/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel gray target l

[Repeated 3 time(s)]

> color sel gray

> select #2/B

4071 atoms, 4107 bonds, 266 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel brown

> color sel light salmon

> color sel salmon

> select clear

> select #2/B

4071 atoms, 4107 bonds, 266 residues, 1 model selected  

> color sel light salmon

> select clear

> ui tool show "Show Sequence Viewer"

> sequence chain #1/A

Alignment identifier is 1/A  

> sequence chain #2/B

Alignment identifier is 2/B  

> select #2/B:231

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select #2/B:231-240

157 atoms, 159 bonds, 10 residues, 1 model selected  

> select #2/B:163

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

> select #2/B:163

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

> select #2/B:163,165

36 atoms, 35 bonds, 2 residues, 1 model selected  

> select #2/B:163,165-166

56 atoms, 56 bonds, 3 residues, 1 model selected  

> select #2/B:163,165-166,227

76 atoms, 76 bonds, 4 residues, 1 model selected  

> select #2/B:163,165-166,227,328

96 atoms, 96 bonds, 5 residues, 1 model selected  

> select #2/B:163,165-166,227,328,367

115 atoms, 114 bonds, 6 residues, 1 model selected  

> select #2/B:163,165-166,227,328,367,395

139 atoms, 139 bonds, 7 residues, 1 model selected  

> show sel atoms

> label sel text "{0.name} {0.number}{0.insertion_code}"

> ui tool show "Color Actions"

> color sel byhetero

> color sel byelement

> color sel byhetero

[Repeated 1 time(s)]

> undo

[Repeated 2 time(s)]

> select H

2017 atoms, 253 residues, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #2/B:143

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #2/B:143

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel yellow

> ui tool show "Color Actions"

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #1/A:28

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select #1/A:28

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select #1/A:28,78

18 atoms, 16 bonds, 2 residues, 1 model selected  

> select #1/A:28,78,235

22 atoms, 19 bonds, 3 residues, 1 model selected  

> show sel atoms

> ui tool show "Color Actions"

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #1/A:224

12 atoms, 12 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel byhetero target l

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #1/A:77

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select clear

[Repeated 2 time(s)]

> select #1/A:76

12 atoms, 12 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:77

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel byhetero target l

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #1/A:209

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:210

9 atoms, 8 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:209

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:216

12 atoms, 12 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:214

4 atoms, 3 bonds, 1 residue, 1 model selected  

> select #1/A:215

9 atoms, 8 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:213

4 atoms, 3 bonds, 1 residue, 1 model selected  

> select #1/A:209

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:209

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> select #1/A:210

9 atoms, 8 bonds, 1 residue, 1 model selected  

> show sel atoms

> hide sel atoms

> select #1/A:209

8 atoms, 7 bonds, 1 residue, 1 model selected  

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel byhetero

> color sel yellow

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select clear

> ui tool show "Side View"

> select #1/A:78

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select #1/A:77

8 atoms, 7 bonds, 1 residue, 1 model selected  

> show sel atoms

> select #1/A:78

9 atoms, 8 bonds, 1 residue, 1 model selected  

> hide sel atoms

> ~label sel residues

> select clear

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_5u7z_bindingsites_compX.cxs

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue ASN (37 )  
Cannot find LINK/SSBOND residue ASN (107 )  
4 messages similar to the above omitted  
  
6dxx_forcomp.pdb title:  
Human N-acylethanolamine-hydrolyzing acid amidase (naaa) In complex with non-
covalent benzothiazole-piperazine inhibitor ARN19702, In presence of triton
X-100 [more info...]  
  
Chain information for 6dxx_forcomp.pdb #2  
---  
Chain | Description | UniProt  
B | N-acylethanolamine-hydrolyzing acid amidase subunit β | NAAA_HUMAN 126-359  
  
Non-standard residues in 6dxx_forcomp.pdb #2  
---  
CL — chloride ion  
NAG — 2-acetamido-2-deoxy-β-D-glucopyranose (N-acetyl-β-D-glucosamine;
2-acetamido-2-deoxy-β-D-glucose; 2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose; N-acetyl-D-glucosamine)  
WTF —
[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone  
  

> hide atoms

> label delete pseudobonds

> cartoon style width 1.2 thickness 0.2

> ui tool show "Show Sequence Viewer"

> sequence chain #1/A

Alignment identifier is 1/A  

> sequence chain #2/B

Alignment identifier is 2/B  

> select #2/B:200

24 atoms, 25 bonds, 1 residue, 1 model selected  

> select #2/B:200-202

72 atoms, 77 bonds, 3 residues, 1 model selected  

> show sel atoms

> select #2/B

3780 atoms, 3773 bonds, 296 residues, 1 model selected  

> select H

1836 atoms, 233 residues, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A

2401 atoms, 2178 bonds, 1 pseudobond, 543 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel gray target l

> color sel gray

> select #2/B

1944 atoms, 1937 bonds, 296 residues, 1 model selected  

> color sel yellow

> color sel gold

> select clear

> select #2/B:202-203

23 atoms, 24 bonds, 2 residues, 1 model selected  

> select #2/B:200-203

51 atoms, 56 bonds, 4 residues, 1 model selected  

> select #2/B:202

14 atoms, 15 bonds, 1 residue, 1 model selected  

> select #2/B:200-202

42 atoms, 47 bonds, 3 residues, 1 model selected  

> show sel atoms

> hide sel atoms

> show sel atoms

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #1/A:79-80

12 atoms, 12 bonds, 2 residues, 1 model selected  

> select #1/A:79-84

51 atoms, 53 bonds, 6 residues, 1 model selected  

> show sel atoms

> ui tool show "Color Actions"

> color sel byhetero

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #1/A:3

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select #2/B:126

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #2/B:126

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #1/A:2

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> label sel text "{0.name} {0.number}{0.insertion_code}"

> color sel red target l

> select #2/B:126

6 atoms, 5 bonds, 1 residue, 1 model selected  

> select #2/B:126

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select clear

> label height 0.5

> label height 1

> label height 0.6

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

> ui tool show "Side View"

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

——— End of log from Thu Jul 31 17:28:37 2025 ———

> view name session-start

opened ChimeraX session  

> ui tool show "Side View"

> label height 0.6

[Repeated 1 time(s)]

> label height 0.7

[Repeated 1 time(s)]

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Figures/Tango2_6dxx_comp_closeup.tif
> width 2500 height 1149 supersample 3

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

——— End of log from Fri Aug 1 09:32:20 2025 ———

> view name session-start

opened ChimeraX session  

> label height 0.8

[Repeated 1 time(s)]

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Figures/Tango2_6dxx_comp_closeup.tif
> width 3000 height 1379 supersample 3

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_6dxx_bindingsites_compX.cxs

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2x1d_forcomp.pdb
> format pdb

2x1d_forcomp.pdb title:  
The crystal structure of mature acyl coenzyme A:isopenicillin N
acyltransferase from penicillium chrysogenum [more info...]  
  
Chain information for 2x1d_forcomp.pdb #1  
---  
Chain | Description  
B | acyl-coenzyme  
  
Non-standard residues in 2x1d_forcomp.pdb #1  
---  
CSD — (CSD)  
  
53 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> ui tool show "Find Cavities"

> kvfinder

11 cavities found for 2x1d_forcomp.pdb #1  
2x1d_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.3 |  | 180.36 | 150.86 | 835 | 4.02 | 1.19  
1.1.8 |  | 50.76 | 64.27 | 235 | 4.37 | 2.06  
1.1.7 |  | 38.45 | 59.28 | 178 | 1.2 | 0.36  
1.1.6 |  | 32.18 | 49.97 | 149 | 3.06 | 1.04  
1.1.10 |  | 29.16 | 43.1 | 135 | 1.7 | 0.5  
1.1.1 |  | 28.94 | 52.49 | 134 | 0 | 0  
1.1.9 |  | 28.08 | 38.06 | 130 | 1.9 | 0.8  
1.1.2 |  | 25.7 | 37.43 | 119 | 2.16 | 0.62  
1.1.4 |  | 8.86 | 17.04 | 41 | 1.34 | 0.47  
1.1.11 |  | 8.42 | 16.5 | 39 | 0.6 | 0.15  
1.1.5 |  | 6.91 | 16.05 | 32 | 1.2 | 0.41  
  

Populating font family aliases took 198 ms. Replace uses of missing font
family "Times" with one that exists to avoid this cost.  

> kvfinder

11 cavities found for 2x1d_forcomp.pdb #1  
2x1d_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.3 |  | 180.36 | 150.86 | 835 | 4.02 | 1.19  
1.1.8 |  | 50.76 | 64.27 | 235 | 4.37 | 2.06  
1.1.7 |  | 38.45 | 59.28 | 178 | 1.2 | 0.36  
1.1.6 |  | 32.18 | 49.97 | 149 | 3.06 | 1.04  
1.1.10 |  | 29.16 | 43.1 | 135 | 1.7 | 0.5  
1.1.1 |  | 28.94 | 52.49 | 134 | 0 | 0  
1.1.9 |  | 28.08 | 38.06 | 130 | 1.9 | 0.8  
1.1.2 |  | 25.7 | 37.43 | 119 | 2.16 | 0.62  
1.1.4 |  | 8.86 | 17.04 | 41 | 1.34 | 0.47  
1.1.11 |  | 8.42 | 16.5 | 39 | 0.6 | 0.15  
1.1.5 |  | 6.91 | 16.05 | 32 | 1.2 | 0.41  
  

> color byattribute a:kvfinder_depth #1.1.2-11

1893 atoms, 10 residues, atom kvfinder_depth range 0 to 4.37  

> view #1.1.3 @ zoom 0.75

moved plane near -42.45807919011678 [ 0.94629453 -0.02589495 -0.32226715]  
moved plane far -42.45807919011678 [ 0.94629453 -0.02589495 -0.32226715]  

> surface #1.1.1-11 transparency 50

> color #1.1.1-11 fromatoms transparency 50

> ~surface #1.1

> surface #1.1.3

> view #!1.1.8 @ zoom 0.75

moved plane near -27.56513770867785 [0.89256955 0.25878313 0.36925723]  
moved plane far -27.56513770867785 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.8

> view #!1.1.7 @ zoom 0.75

moved plane near -32.03756358433146 [0.89256955 0.25878313 0.36925723]  
moved plane far -32.03756358433146 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.7

> view #!1.1.6 @ zoom 0.75

moved plane near -23.916081462921742 [0.89256955 0.25878313 0.36925723]  
moved plane far -23.916081462921742 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.6

> view #!1.1.10 @ zoom 0.75

moved plane near -30.07313029072019 [0.89256955 0.25878313 0.36925723]  
moved plane far -30.07313029072019 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.10

> view #!1.1.1 @ zoom 0.75

moved plane near -16.12116160744664 [0.89256955 0.25878313 0.36925723]  
moved plane far -16.12116160744664 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.1

> view #!1.1.9 @ zoom 0.75

moved plane near -26.497108456846878 [0.89256955 0.25878313 0.36925723]  
moved plane far -26.497108456846878 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.9

> view #!1.1.2 @ zoom 0.75

moved plane near -22.815032955737227 [0.89256955 0.25878313 0.36925723]  
moved plane far -22.815032955737227 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.2

> view #!1.1.3 @ zoom 0.75

moved plane near -39.23877516315216 [0.89256955 0.25878313 0.36925723]  
moved plane far -39.23877516315216 [0.89256955 0.25878313 0.36925723]  

> ~surface #1.1

> surface #!1.1.3

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> cartoon style width 1.2 thickness 0.2

> label delete pseudobonds

> hide atoms

> ui tool show "Find Cavities"

> kvfinder

14 cavities found for 8sv7A.pdb #1  
8sv7A.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.2.10 |  | 956.45 | 698.59 | 4428 | 15.34 | 4.44  
1.2.13 |  | 103.03 | 120.16 | 477 | 4.57 | 1.68  
1.2.5 |  | 47.95 | 72.39 | 222 | 0 | 0  
1.2.11 |  | 35.64 | 53.06 | 165 | 0 | 0  
1.2.4 |  | 29.81 | 41.18 | 138 | 2.16 | 0.58  
1.2.1 |  | 27.43 | 55.27 | 127 | 0 | 0  
1.2.6 |  | 25.49 | 40.78 | 118 | 0 | 0  
1.2.9 |  | 15.34 | 31.68 | 71 | 0.85 | 0.19  
1.2.3 |  | 14.04 | 19.78 | 65 | 1.04 | 0.26  
1.2.12 |  | 14.04 | 21.78 | 65 | 1.34 | 0.37  
1.2.8 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.14 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.2 |  | 11.88 | 24.03 | 55 | 0.6 | 0.17  
1.2.7 |  | 11.02 | 19.4 | 51 | 1.2 | 0.32  
  

> view #1.2.10 @ zoom 0.75

moved plane near -37.24658241073715 [-0. -0. -1.]  
moved plane far -37.24658241073715 [-0. -0. -1.]  

> surface #1.2.1-14 transparency 50

> ~surface #1.2

> surface #1.2.10

> select #!1.2.10

4428 atoms, 1 residue, 1 model selected  

> ~select #!1.2.10

1 model selected  

> select #!1 & (#!1.2.10 @ ~select #!1 & (#!1.2.10 @ show
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> hide
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> color byattribute a:kvfinder_depth #!1.2.2-4,7,9-10,12-13

5350 atoms, 8 residues, 8 surfaces, atom kvfinder_depth range 0 to 15.3  

> ui tool show "Render/Select by Attribute"

> view #!1.2.13 @ zoom 0.75

moved plane near -21.28794025080688 [-0.90926844 -0.24612183 0.3356411 ]  
moved plane far -21.28794025080688 [-0.90926844 -0.24612183 0.3356411 ]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.10 @ zoom 0.75

moved plane near -40.60877178983332 [-0.71692665 0.28784738 -0.63494887]  
moved plane far -40.60877178983332 [-0.71692665 0.28784738 -0.63494887]  

> ~surface #1.2

> surface #!1.2.10

> ui tool show "Surface Color"

No map chosen for coloring  

[Repeated 5 time(s)]

> color single #1.2.10.1

No map chosen for coloring  

[Repeated 5 time(s)]

> color #1.2.10 #c00d2b

No map chosen for coloring  

[Repeated 4 time(s)]

> color single #1.2.10.1

No map chosen for coloring  

[Repeated 3 time(s)]

> select #!1.2.10

4428 atoms, 1 residue, 1 model selected  

> ~select #!1.2.10

1 model selected  

> show
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> hide
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> show
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> hide
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> select #!1 & (#!1.2.10 @ ~select #!1 & (#!1.2.10 @ select #!1.2.10

4428 atoms, 1 residue, 1 model selected  

> ~select #!1.2.10

1 model selected  

> view #!1.2.13 @ zoom 0.75

moved plane near -17.278803539624093 [-0.16973462 0.29972305 -0.93880576]  
moved plane far -17.278803539624093 [-0.16973462 0.29972305 -0.93880576]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.5 @ zoom 0.75

moved plane near -12.381815063062106 [-0.16973462 0.29972305 -0.93880576]  
moved plane far -12.381815063062106 [-0.16973462 0.29972305 -0.93880576]  

> ~surface #1.2

> surface #!1.2.5

> view #!1.2.10 @ zoom 0.75

moved plane near -25.645900495557516 [-0.16973462 0.29972305 -0.93880576]  
moved plane far -25.645900495557516 [-0.16973462 0.29972305 -0.93880576]  

> ~surface #1.2

> surface #!1.2.10

> ui tool show "Surface Color"

> color radial #1.2.2.1 palette #ff0000:#ffffff:#0000ff

> color radial #1.2.10.1 palette 32.53,#ff0000:34.32,#ffffff:36.12,#0000ff

No map chosen for coloring  

[Repeated 1 time(s)]

> select #!1 & (#!1.2.10 @ ~select #!1 & (#!1.2.10 @ show
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> hide
> #!1/A:2,4,24-29,32,51,56,59-62,72-83,85-90,117,157,216,220,224,234,238-240

> select #!1 & (#!1.2.10 @ show sel atoms

> surface sel

> ui tool show "Surface Color"

No map chosen for coloring  

[Repeated 2 time(s)]

> ui tool show "Surface Color"

> color radial #1.3 palette 32.53,#ff0000:34.32,#ffffff:36.12,#0000ff

> ui tool show "Find Cavities"

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2x1d_forcomp.pdb
> format pdb

2x1d_forcomp.pdb title:  
The crystal structure of mature acyl coenzyme A:isopenicillin N
acyltransferase from penicillium chrysogenum [more info...]  
  
Chain information for 2x1d_forcomp.pdb #1  
---  
Chain | Description  
B | acyl-coenzyme  
  
Non-standard residues in 2x1d_forcomp.pdb #1  
---  
CSD — (CSD)  
  
53 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> ui tool show "Find Cavities"

> kvfinder

11 cavities found for 2x1d_forcomp.pdb #1  
2x1d_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.3 |  | 180.36 | 150.86 | 835 | 4.02 | 1.19  
1.1.8 |  | 50.76 | 64.27 | 235 | 4.37 | 2.06  
1.1.7 |  | 38.45 | 59.28 | 178 | 1.2 | 0.36  
1.1.6 |  | 32.18 | 49.97 | 149 | 3.06 | 1.04  
1.1.10 |  | 29.16 | 43.1 | 135 | 1.7 | 0.5  
1.1.1 |  | 28.94 | 52.49 | 134 | 0 | 0  
1.1.9 |  | 28.08 | 38.06 | 130 | 1.9 | 0.8  
1.1.2 |  | 25.7 | 37.43 | 119 | 2.16 | 0.62  
1.1.4 |  | 8.86 | 17.04 | 41 | 1.34 | 0.47  
1.1.11 |  | 8.42 | 16.5 | 39 | 0.6 | 0.15  
1.1.5 |  | 6.91 | 16.05 | 32 | 1.2 | 0.41  
  

> view #1.1.3 @ zoom 0.75

moved plane near -20.27633690049001 [ 0.00258366 0.97721708 -0.21222655]  
moved plane far -20.27633690049001 [ 0.00258366 0.97721708 -0.21222655]  

> surface #1.1.1-11 transparency 50

> ~surface #1.1

> surface #1.1.3

> select #!1 & (#1.1.3 @ close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2hf0_forcomp.pdb
> format pdb

2hf0_forcomp.pdb title:  
Bifidobacterium longum bile salt hydrolase [more info...]  
  
Chain information for 2hf0_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | bile salt hydrolase | Q9KK62_BIFLO 1-316  
  

> ui tool show "Find Cavities"

> kvfinder

14 cavities found for 2hf0_forcomp.pdb #1  
2hf0_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.11 |  | 899.21 | 605.61 | 4163 | 9.62 | 2.96  
1.1.10 |  | 60.7 | 72.68 | 281 | 4.2 | 1.33  
1.1.14 |  | 56.81 | 79.96 | 263 | 1.8 | 0.45  
1.1.9 |  | 55.3 | 76.96 | 256 | 2.47 | 0.6  
1.1.8 |  | 29.59 | 51.3 | 137 | 0 | 0  
1.1.7 |  | 23.11 | 42.35 | 107 | 0 | 0  
1.1.2 |  | 18.36 | 33.35 | 85 | 2.16 | 0.79  
1.1.5 |  | 17.93 | 28.1 | 83 | 1.8 | 0.71  
1.1.13 |  | 17.28 | 36.68 | 80 | 0 | 0  
1.1.3 |  | 16.42 | 28.26 | 76 | 1.2 | 0.28  
1.1.4 |  | 12.96 | 17.76 | 60 | 1.34 | 0.42  
1.1.12 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.6 |  | 9.94 | 17.92 | 46 | 0.85 | 0.24  
1.1.1 |  | 9.72 | 19.27 | 45 | 0.6 | 0.11  
  

> view #1.1.11 @ zoom 0.75

moved plane near -33.222142626207955 [-0.91731221 0.33896845 0.20889877]  
moved plane far -33.222142626207955 [-0.91731221 0.33896845 0.20889877]  

> surface #1.1.1-14 transparency 50

> ~surface #1.1

> surface #1.1.11

> select #!1 & (#1.1.11 @ close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb
> format pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (388 )  
Cannot find LINK/SSBOND residue NAG (1 )  
Cannot find LINK/SSBOND residue NAG (404 )  
9 messages similar to the above omitted  
  
5u7z_forcomp.pdb title:  
Human acid ceramidase (ASAH1, acdase) self-activated [more info...]  
  
Chain information for 5u7z_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | acid ceramidase | A8K0B6_HUMAN 141-395  
  

> ui tool show "Find Cavities"

> kvfinder

13 cavities found for 5u7z_forcomp.pdb #1  
5u7z_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.5 |  | 362.88 | 334.81 | 1680 | 6.18 | 1.73  
1.1.13 |  | 106.92 | 109.88 | 495 | 3.7 | 1.66  
1.1.3 |  | 80.35 | 122.76 | 372 | 7.22 | 3.63  
1.1.10 |  | 74.52 | 99.77 | 345 | 5.16 | 2.56  
1.1.1 |  | 55.51 | 68.62 | 257 | 3.55 | 1.5  
1.1.11 |  | 42.98 | 52.99 | 199 | 1.8 | 0.74  
1.1.9 |  | 36.07 | 59.9 | 167 | 0 | 0  
1.1.6 |  | 28.08 | 54.76 | 130 | 4.84 | 3  
1.1.8 |  | 23.11 | 35.28 | 107 | 1.8 | 0.54  
1.1.2 |  | 18.58 | 27.35 | 86 | 2.4 | 0.85  
1.1.7 |  | 8.42 | 15.83 | 39 | 1.2 | 0.33  
1.1.4 |  | 7.34 | 13.6 | 34 | 0.6 | 0.19  
1.1.12 |  | 7.13 | 14.97 | 33 | 0.6 | 0.2  
  

> view #1.1.5 @ zoom 0.75

moved plane near -26.197777215314204 [-0. -0. -1.]  
moved plane far -26.197777215314204 [-0. -0. -1.]  

> surface #1.1.1-13 transparency 50

> ~surface #1.1

> surface #1.1.5

> select #!1 & (#1.1.5 @ close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb
> format pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue ASN (37 )  
Cannot find LINK/SSBOND residue ASN (107 )  
4 messages similar to the above omitted  
  
6dxx_forcomp.pdb title:  
Human N-acylethanolamine-hydrolyzing acid amidase (naaa) In complex with non-
covalent benzothiazole-piperazine inhibitor ARN19702, In presence of triton
X-100 [more info...]  
  
Chain information for 6dxx_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | N-acylethanolamine-hydrolyzing acid amidase subunit β | NAAA_HUMAN 126-359  
  
Non-standard residues in 6dxx_forcomp.pdb #1  
---  
CL — chloride ion  
NAG — 2-acetamido-2-deoxy-β-D-glucopyranose (N-acetyl-β-D-glucosamine;
2-acetamido-2-deoxy-β-D-glucose; 2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose; N-acetyl-D-glucosamine)  
WTF —
[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone  
  

> hide atoms

> ui tool show "Find Cavities"

> kvfinder

7 cavities found for 6dxx_forcomp.pdb #1  
6dxx_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.7 |  | 102.82 | 129.21 | 476 | 3.89 | 1.31  
1.1.4 |  | 47.95 | 63.42 | 222 | 3 | 0.81  
1.1.3 |  | 27 | 45.07 | 125 | 3.6 | 1.68  
1.1.1 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.2 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.5 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.6 |  | 9.72 | 16.91 | 45 | 0.85 | 0.17  
  

> view #1.1.7 @ zoom 0.75

moved plane near -26.36102890222392 [-0.84853172 0.50795012 -0.14825856]  
moved plane far -26.36102890222392 [-0.84853172 0.50795012 -0.14825856]  

> surface #1.1.1-7 transparency 50

> ~surface #1.1

> surface #1.1.7

> select #!1 & (#1.1.7 @ close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> hide atoms

> label delete pseudobonds

> ui tool show "Find Cavities"

> kvfinder

14 cavities found for 8sv7A.pdb #1  
8sv7A.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.2.10 |  | 956.45 | 698.59 | 4428 | 15.34 | 4.44  
1.2.13 |  | 103.03 | 120.16 | 477 | 4.57 | 1.68  
1.2.5 |  | 47.95 | 72.39 | 222 | 0 | 0  
1.2.11 |  | 35.64 | 53.06 | 165 | 0 | 0  
1.2.4 |  | 29.81 | 41.18 | 138 | 2.16 | 0.58  
1.2.1 |  | 27.43 | 55.27 | 127 | 0 | 0  
1.2.6 |  | 25.49 | 40.78 | 118 | 0 | 0  
1.2.9 |  | 15.34 | 31.68 | 71 | 0.85 | 0.19  
1.2.3 |  | 14.04 | 19.78 | 65 | 1.04 | 0.26  
1.2.12 |  | 14.04 | 21.78 | 65 | 1.34 | 0.37  
1.2.8 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.14 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.2 |  | 11.88 | 24.03 | 55 | 0.6 | 0.17  
1.2.7 |  | 11.02 | 19.4 | 51 | 1.2 | 0.32  
  

> view #1.2.10 @ zoom 0.75

moved plane near -24.658459398507137 [-0. -0. -1.]  
moved plane far -24.658459398507137 [-0. -0. -1.]  

> surface #1.2.1-14 transparency 50

> ~surface #1.2

> surface #1.2.10

> select #!1 & (#1.2.10 @ ~select #!1 & (#!1.2.10 @ view #!1.2.13 @ zoom 0.75

moved plane near -24.413652383828367 [ 0.01105958 -0.83352862 0.55236557]  
moved plane far -24.413652383828367 [ 0.01105958 -0.83352862 0.55236557]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.5 @ zoom 0.75

moved plane near -14.383927998550115 [ 0.59263135 0.39467137 -0.70215568]  
moved plane far -14.383927998550115 [ 0.59263135 0.39467137 -0.70215568]  

> ~surface #1.2

> surface #!1.2.5

> view #!1.2.13 @ zoom 0.75

moved plane near -24.130028032896337 [ 0.59263135 0.39467137 -0.70215568]  
moved plane far -24.130028032896337 [ 0.59263135 0.39467137 -0.70215568]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.10 @ zoom 0.75

moved plane near -36.774467449414566 [ 0.59263135 0.39467137 -0.70215568]  
moved plane far -36.774467449414566 [ 0.59263135 0.39467137 -0.70215568]  

> ~surface #1.2

> surface #!1.2.10

> view #!1.2.13 @ zoom 0.75

moved plane near -24.166454481449467 [-0.38236314 -0.91645035 -0.1179711 ]  
moved plane far -24.166454481449467 [-0.38236314 -0.91645035 -0.1179711 ]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.10 @ zoom 0.75

moved plane near -36.660551896014844 [-0.46607824 -0.59193229 -0.65756159]  
moved plane far -36.660551896014844 [-0.46607824 -0.59193229 -0.65756159]  

> ~surface #1.2

> surface #!1.2.10

> view #!1.2.13 @ zoom 0.75

moved plane near -24.536082151462534 [-0.46607824 -0.59193229 -0.65756159]  
moved plane far -24.536082151462534 [-0.46607824 -0.59193229 -0.65756159]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.5 @ zoom 0.75

moved plane near -13.542036714474131 [-0.46607824 -0.59193229 -0.65756159]  
moved plane far -13.542036714474131 [-0.46607824 -0.59193229 -0.65756159]  

> ~surface #1.2

> surface #!1.2.5

> view #!1.2.13 @ zoom 0.75

moved plane near -24.536082151462534 [-0.46607824 -0.59193229 -0.65756159]  
moved plane far -24.536082151462534 [-0.46607824 -0.59193229 -0.65756159]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.10 @ zoom 0.75

moved plane near -36.660551896014844 [-0.46607824 -0.59193229 -0.65756159]  
moved plane far -36.660551896014844 [-0.46607824 -0.59193229 -0.65756159]  

> ~surface #1.2

> surface #!1.2.10

> ui tool show "Find Cavities"

> ui windowfill toggle

[Repeated 3 time(s)]

> select #!1.2.10

4428 atoms, 1 residue, 1 model selected  

> ~select #!1.2.10

1 model selected  

> select #!1 & (#!1.2.10 @ ~select #!1 & (#!1.2.10 @ view #!1.2.13 @ zoom 0.75

moved plane near -23.108837427320186 [ 0.27561638 -0.95107255 0.13963023]  
moved plane far -23.108837427320186 [ 0.27561638 -0.95107255 0.13963023]  

> ~surface #1.2

> surface #!1.2.13

> view #!1.2.5 @ zoom 0.75

moved plane near -13.262029120079008 [ 0.27561638 -0.95107255 0.13963023]  
moved plane far -13.262029120079008 [ 0.27561638 -0.95107255 0.13963023]  

> ~surface #1.2

> surface #!1.2.5

> view #!1.2.10 @ zoom 0.75

moved plane near -37.50479614394951 [ 0.27561638 -0.95107255 0.13963023]  
moved plane far -37.50479614394951 [ 0.27561638 -0.95107255 0.13963023]  

> ~surface #1.2

> surface #!1.2.10

> view #!1.2.14 @ zoom 0.75

moved plane near -15.19837108023883 [ 0.27561638 -0.95107255 0.13963023]  
moved plane far -15.19837108023883 [ 0.27561638 -0.95107255 0.13963023]  

> ~surface #1.2

> surface #!1.2.14

> showTool true

Unknown command: showTool true  

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/8sv7A.pdb format pdb

8sv7A.pdb title:  
The 1.53 angstrom structure of human TANGO2 [more info...]  
  
Chain information for 8sv7A.pdb #1  
---  
Chain | Description | UniProt  
A | transport and golgi organization protein 2 homolog | TNG2_HUMAN 1-276  
  
Non-standard residues in 8sv7A.pdb #1  
---  
SO4 — sulfate ion  
  

> ui tool show "Find Cavities"

> kvfinder

14 cavities found for 8sv7A.pdb #1  
8sv7A.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.2.10 |  | 956.45 | 698.59 | 4428 | 15.34 | 4.44  
1.2.13 |  | 103.03 | 120.16 | 477 | 4.57 | 1.68  
1.2.5 |  | 47.95 | 72.39 | 222 | 0 | 0  
1.2.11 |  | 35.64 | 53.06 | 165 | 0 | 0  
1.2.4 |  | 29.81 | 41.18 | 138 | 2.16 | 0.58  
1.2.1 |  | 27.43 | 55.27 | 127 | 0 | 0  
1.2.6 |  | 25.49 | 40.78 | 118 | 0 | 0  
1.2.9 |  | 15.34 | 31.68 | 71 | 0.85 | 0.19  
1.2.3 |  | 14.04 | 19.78 | 65 | 1.04 | 0.26  
1.2.12 |  | 14.04 | 21.78 | 65 | 1.34 | 0.37  
1.2.8 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.14 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.2.2 |  | 11.88 | 24.03 | 55 | 0.6 | 0.17  
1.2.7 |  | 11.02 | 19.4 | 51 | 1.2 | 0.32  
  

> view #1.2.10 @ zoom 0.75

moved plane near -37.90505864429557 [-0. -0. -1.]  
moved plane far -37.90505864429557 [-0. -0. -1.]  

> surface #1.2.1-14 transparency 50

> ~surface #1.2

> surface #1.2.10

> showTool true

Unknown command: showTool true  

> mlp (#1 & protein) surfaces #1.2.10true

Invalid "surfaces" argument: only initial part "#1.2.10" of atom specifier
valid  

> mlp (#1 & protein) surfaces #1.2.10

Map values for surface "cavity 10_cavity SES surface": minimum -25.79, mean
-3.551, maximum 18.13  

> hide atoms

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/Tango2_cavity_KVFinder.cxs

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2x1d_forcomp.pdb
> format pdb

2x1d_forcomp.pdb title:  
The crystal structure of mature acyl coenzyme A:isopenicillin N
acyltransferase from penicillium chrysogenum [more info...]  
  
Chain information for 2x1d_forcomp.pdb #1  
---  
Chain | Description  
B | acyl-coenzyme  
  
Non-standard residues in 2x1d_forcomp.pdb #1  
---  
CSD — (CSD)  
  
53 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> ui tool show "Find Cavities"

> kvfinder

11 cavities found for 2x1d_forcomp.pdb #1  
2x1d_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.3 |  | 180.36 | 150.86 | 835 | 4.02 | 1.19  
1.1.8 |  | 50.76 | 64.27 | 235 | 4.37 | 2.06  
1.1.7 |  | 38.45 | 59.28 | 178 | 1.2 | 0.36  
1.1.6 |  | 32.18 | 49.97 | 149 | 3.06 | 1.04  
1.1.10 |  | 29.16 | 43.1 | 135 | 1.7 | 0.5  
1.1.1 |  | 28.94 | 52.49 | 134 | 0 | 0  
1.1.9 |  | 28.08 | 38.06 | 130 | 1.9 | 0.8  
1.1.2 |  | 25.7 | 37.43 | 119 | 2.16 | 0.62  
1.1.4 |  | 8.86 | 17.04 | 41 | 1.34 | 0.47  
1.1.11 |  | 8.42 | 16.5 | 39 | 0.6 | 0.15  
1.1.5 |  | 6.91 | 16.05 | 32 | 1.2 | 0.41  
  

> view #1.1.3 @ zoom 0.75

moved plane near -22.60917140871646 [-0. -0. -1.]  
moved plane far -22.60917140871646 [-0. -0. -1.]  

> surface #1.1.1-11 transparency 50

> ~surface #1.1

> surface #1.1.3

> mlp (#1 & protein) surfaces #1.1.3

Map values for surface "cavity 3_cavity SES surface": minimum nan, mean nan,
maximum nan  
/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/surface/colorvol.py:247: RuntimeWarning: invalid value
encountered in cast  
rgba8 = (255*rgba).astype(uint8)  

> view #!1.1.8 @ zoom 0.75

moved plane near -15.838972615031372 [ 0.99720757 -0.02167071 -0.07146642]  
moved plane far -15.838972615031372 [ 0.99720757 -0.02167071 -0.07146642]  

> ~surface #1.1

> surface #!1.1.8

> view #!1.1.3 @ zoom 0.75

moved plane near -22.933255211535922 [ 0.99720757 -0.02167071 -0.07146642]  
moved plane far -22.933255211535922 [ 0.99720757 -0.02167071 -0.07146642]  

> ~surface #1.1

> surface #!1.1.3

> view #!1.1.8 @ zoom 0.75

moved plane near -19.020339581229845 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -19.020339581229845 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.8

> view #!1.1.7 @ zoom 0.75

moved plane near -24.78366217962295 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -24.78366217962295 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.7

> view #!1.1.6 @ zoom 0.75

moved plane near -18.292201576856502 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -18.292201576856502 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.6

> view #!1.1.10 @ zoom 0.75

moved plane near -22.17286704761159 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -22.17286704761159 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.10

> view #!1.1.1 @ zoom 0.75

moved plane near -12.285774068538963 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -12.285774068538963 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.1

> view #!1.1.9 @ zoom 0.75

moved plane near -18.42599101098824 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -18.42599101098824 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.9

> view #!1.1.2 @ zoom 0.75

moved plane near -16.63684445958934 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -16.63684445958934 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.2

> view #!1.1.4 @ zoom 0.75

moved plane near -16.414902047717934 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -16.414902047717934 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.4

> view #!1.1.11 @ zoom 0.75

moved plane near -18.38642362025197 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -18.38642362025197 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.11

> view #!1.1.5 @ zoom 0.75

moved plane near -16.304766172987993 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -16.304766172987993 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.5

> view #!1.1.3 @ zoom 0.75

moved plane near -27.598300781751323 [0.65607322 0.18354291 0.7320382 ]  
moved plane far -27.598300781751323 [0.65607322 0.18354291 0.7320382 ]  

> ~surface #1.1

> surface #!1.1.3

> transparency #1.1.3 30

> transparency #1.1.3 50

> transparency #1.1.3 0

> transparency #1.1.3

Missing or invalid "percent" argument: Expected a number  

> transparency #1.1.3 10

> transparency #1.1.3 50

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb
> format pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/6dxx_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue CYS (103 )  
Cannot find LINK/SSBOND residue ASN (37 )  
Cannot find LINK/SSBOND residue ASN (107 )  
4 messages similar to the above omitted  
  
6dxx_forcomp.pdb title:  
Human N-acylethanolamine-hydrolyzing acid amidase (naaa) In complex with non-
covalent benzothiazole-piperazine inhibitor ARN19702, In presence of triton
X-100 [more info...]  
  
Chain information for 6dxx_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | N-acylethanolamine-hydrolyzing acid amidase subunit β | NAAA_HUMAN 126-359  
  
Non-standard residues in 6dxx_forcomp.pdb #1  
---  
CL — chloride ion  
NAG — 2-acetamido-2-deoxy-β-D-glucopyranose (N-acetyl-β-D-glucosamine;
2-acetamido-2-deoxy-β-D-glucose; 2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose; N-acetyl-D-glucosamine)  
WTF —
[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone  
  

> hide atoms

> ui tool show "Find Cavities"

> kvfinder

7 cavities found for 6dxx_forcomp.pdb #1  
6dxx_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.7 |  | 102.82 | 129.21 | 476 | 3.89 | 1.31  
1.1.4 |  | 47.95 | 63.42 | 222 | 3 | 0.81  
1.1.3 |  | 27 | 45.07 | 125 | 3.6 | 1.68  
1.1.1 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.2 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.5 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.6 |  | 9.72 | 16.91 | 45 | 0.85 | 0.17  
  

> view #1.1.7 @ zoom 0.75

moved plane near -23.138188727315367 [-0. -0. -1.]  
moved plane far -23.138188727315367 [-0. -0. -1.]  

> surface #1.1.1-7 transparency 50

> ~surface #1.1

> surface #1.1.7

> mlp (#1 & protein) surfaces #1.1.7

Map values for surface "cavity 7_cavity SES surface": minimum -16.88, mean
5.33, maximum 20.92  

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb
> format pdb

Summary of feedback from opening
/Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/5u7z_forcomp.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (31 )  
Cannot find LINK/SSBOND residue CYS (388 )  
Cannot find LINK/SSBOND residue NAG (1 )  
Cannot find LINK/SSBOND residue NAG (404 )  
9 messages similar to the above omitted  
  
5u7z_forcomp.pdb title:  
Human acid ceramidase (ASAH1, acdase) self-activated [more info...]  
  
Chain information for 5u7z_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | acid ceramidase | A8K0B6_HUMAN 141-395  
  

> ui tool show "Find Cavities"

> kvfinder

13 cavities found for 5u7z_forcomp.pdb #1  
5u7z_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.5 |  | 362.88 | 334.81 | 1680 | 6.18 | 1.73  
1.1.13 |  | 106.92 | 109.88 | 495 | 3.7 | 1.66  
1.1.3 |  | 80.35 | 122.76 | 372 | 7.22 | 3.63  
1.1.10 |  | 74.52 | 99.77 | 345 | 5.16 | 2.56  
1.1.1 |  | 55.51 | 68.62 | 257 | 3.55 | 1.5  
1.1.11 |  | 42.98 | 52.99 | 199 | 1.8 | 0.74  
1.1.9 |  | 36.07 | 59.9 | 167 | 0 | 0  
1.1.6 |  | 28.08 | 54.76 | 130 | 4.84 | 3  
1.1.8 |  | 23.11 | 35.28 | 107 | 1.8 | 0.54  
1.1.2 |  | 18.58 | 27.35 | 86 | 2.4 | 0.85  
1.1.7 |  | 8.42 | 15.83 | 39 | 1.2 | 0.33  
1.1.4 |  | 7.34 | 13.6 | 34 | 0.6 | 0.19  
1.1.12 |  | 7.13 | 14.97 | 33 | 0.6 | 0.2  
  

> view #1.1.5 @ zoom 0.75

moved plane near -39.65249553726486 [-0.29191227 0.85451381 -0.42964331]  
moved plane far -39.65249553726486 [-0.29191227 0.85451381 -0.42964331]  

> surface #1.1.1-13 transparency 50

> ~surface #1.1

> surface #1.1.5

> mlp (#1 & protein) surfaces #1.1.5

Map values for surface "cavity 5_cavity SES surface": minimum -25.61, mean
-1.562, maximum 20.47  

> close session

> open /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2hf0_forcomp.pdb
> format pdb

2hf0_forcomp.pdb title:  
Bifidobacterium longum bile salt hydrolase [more info...]  
  
Chain information for 2hf0_forcomp.pdb #1  
---  
Chain | Description | UniProt  
B | bile salt hydrolase | Q9KK62_BIFLO 1-316  
  

> ui tool show "Find Cavities"

> kvfinder

14 cavities found for 2hf0_forcomp.pdb #1  
2hf0_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.11 |  | 899.21 | 605.61 | 4163 | 9.62 | 2.96  
1.1.10 |  | 60.7 | 72.68 | 281 | 4.2 | 1.33  
1.1.14 |  | 56.81 | 79.96 | 263 | 1.8 | 0.45  
1.1.9 |  | 55.3 | 76.96 | 256 | 2.47 | 0.6  
1.1.8 |  | 29.59 | 51.3 | 137 | 0 | 0  
1.1.7 |  | 23.11 | 42.35 | 107 | 0 | 0  
1.1.2 |  | 18.36 | 33.35 | 85 | 2.16 | 0.79  
1.1.5 |  | 17.93 | 28.1 | 83 | 1.8 | 0.71  
1.1.13 |  | 17.28 | 36.68 | 80 | 0 | 0  
1.1.3 |  | 16.42 | 28.26 | 76 | 1.2 | 0.28  
1.1.4 |  | 12.96 | 17.76 | 60 | 1.34 | 0.42  
1.1.12 |  | 12.31 | 29.54 | 57 | 0 | 0  
1.1.6 |  | 9.94 | 17.92 | 46 | 0.85 | 0.24  
1.1.1 |  | 9.72 | 19.27 | 45 | 0.6 | 0.11  
  

> view #1.1.11 @ zoom 0.75

moved plane near -33.10490310151244 [-0.35798124 0.92803331 0.10297386]  
moved plane far -33.10490310151244 [-0.35798124 0.92803331 0.10297386]  

> surface #1.1.1-14 transparency 50

> ~surface #1.1

> surface #1.1.11

> mlp (#1 & protein) surfaces #1.1.11

Map values for surface "cavity 11_cavity SES surface": minimum -24.12, mean
0.362, maximum 23.17  

> select protein

2463 atoms, 2528 bonds, 316 residues, 1 model selected  

> ui tool show "Basic Actions"

> ui tool show "Color Actions"

> color sel bychain

> color coil gray

> color helix orange red

> color strand purple

> ui tool show "Color Actions"

> color helix yellow

> color helix gold

> color helix light yellow

> color helix gold

> color strand turquoise

> select clear

> color strand medium turquoise

> color helix sandy brown

> color #1.1.11 #0b7905

> color #1.1.11 #6d5079

> color #1.1.11 #6e5079

> color #1.1.11 #333b79

> color #1.1.11 #792e2c

> color #1.1.11 #796c33

> color #1.1.11 #6f1279

> color #1.1.11 #256379

> color #1.1.11 #796318

> color #1.1.11 #1c0679

> color #1.1.11 #1b0679

> color #1.1.11 #130a79

> transparency #1.1.11 50

> transparency #1.1.11 30

> ui tool show "Find Cavities"

> kvfinder volumeCutoff 50

4 cavities found for 2hf0_forcomp.pdb #1  
2hf0_forcomp.pdb Cavities  
---  
ID |  | Volume | Area | Points | Maximum  
Depth | Average  
Depth  
1.1.3 |  | 899.21 | 605.61 | 4163 | 9.62 | 2.96  
1.1.2 |  | 60.7 | 72.68 | 281 | 4.2 | 1.33  
1.1.4 |  | 56.81 | 79.96 | 263 | 1.8 | 0.45  
1.1.1 |  | 55.3 | 76.96 | 256 | 2.47 | 0.6  
  

> view #1.1.3 @ zoom 0.75

moved plane near -36.662915572748936 [-0.5331149 0.76136199 0.36893959]  
moved plane far -36.662915572748936 [-0.5331149 0.76136199 0.36893959]  

> surface #1.1.1-4 transparency 50

> ~surface #1.1

> surface #1.1.3

> view #!1.1.2 @ zoom 0.75

moved plane near -23.00105657031177 [-0.5331149 0.76136199 0.36893959]  
moved plane far -23.00105657031177 [-0.5331149 0.76136199 0.36893959]  

> ~surface #1.1

> surface #!1.1.2

> view #!1.1.4 @ zoom 0.75

moved plane near -24.751349236332846 [-0.5331149 0.76136199 0.36893959]  
moved plane far -24.751349236332846 [-0.5331149 0.76136199 0.36893959]  

> ~surface #1.1

> surface #!1.1.4

> view #!1.1.1 @ zoom 0.75

moved plane near -23.36801995932231 [-0.5331149 0.76136199 0.36893959]  
moved plane far -23.36801995932231 [-0.5331149 0.76136199 0.36893959]  

> ~surface #1.1

> surface #!1.1.1

> view #!1.1.3 @ zoom 0.75

moved plane near -36.662915572748936 [-0.5331149 0.76136199 0.36893959]  
moved plane far -36.662915572748936 [-0.5331149 0.76136199 0.36893959]  

> ~surface #1.1

> surface #!1.1.3

> color #1.1.3 #998798

> color #1.1.3 #927a99

> color #1.1.3 #976b99

> ui tool show "Color Actions"

> color deep pink

> color slate blue

> color medium slate blue

> color helix sandy brown

> color strand medium turquoise

> color coil gray

> view

[Repeated 2 time(s)]

> select #!1/B:1

6 atoms, 5 bonds, 1 residue, 1 model selected  

> color sel red

> style sel stick

Changed 6 atom styles  

> show sel atoms

> label sel text "{0.name} {0.number}{0.insertion_code}"

> label height 1

> label height 1.5

[Repeated 1 time(s)]

> select clear

> view #!1.1.1 @ zoom 0.75

moved plane near -24.499848458712496 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -24.499848458712496 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.1

> view #!1.1.1,4 @ zoom 0.75

moved plane near -32.78823181406694 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -32.78823181406694 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.1,4

> view #!1.1.1-2,4 @ zoom 0.75

moved plane near -39.55025183385154 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -39.55025183385154 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.1-2,4

> view #!1.1.1-4 @ zoom 0.75

moved plane near -49.59804632908499 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -49.59804632908499 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.1-4

> view #!1.1.3 @ zoom 0.75

moved plane near -35.65181385822235 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -35.65181385822235 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.3

> view #!1.1.1-4 @ zoom 0.75

moved plane near -49.59804632908499 [ 0.60863115 0.37890103 -0.69713854]  
moved plane far -49.59804632908499 [ 0.60863115 0.37890103 -0.69713854]  

> ~surface #1.1

> surface #!1.1.1-4

> view #!1.1.3 @ zoom 0.75

moved plane near -35.27795093621785 [ 0.63064904 0.38458439 -0.67407467]  
moved plane far -35.27795093621785 [ 0.63064904 0.38458439 -0.67407467]  

> ~surface #1.1

> surface #!1.1.3

> save
> /Users/dayongzhou/Documents/TANGO2_PAPER_FIGURES/2hf0_cavity_KVFinder.cxs

——— End of log from Fri Aug 1 14:06:38 2025 ———

> view name session-start

opened ChimeraX session  

> cartoon style width 1.3 thickness 0.25

> select H

Nothing selected  

> delete atoms


===== Log before crash end =====

Log:
UCSF ChimeraX version: 1.10 (2025-06-26)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  




OpenGL version: 4.1 Metal - 89.3
OpenGL renderer: Apple M2
OpenGL vendor: Apple

Python: 3.11.4
Locale: UTF-8
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Air
      Model Identifier: Mac14,2
      Model Number: MN6Y3CH/A
      Chip: Apple M2
      Total Number of Cores: 8 (4 performance and 4 efficiency)
      Memory: 16 GB
      System Firmware Version: 11881.1.1
      OS Loader Version: 11881.1.1

Software:

    System Software Overview:

      System Version: macOS 15.0.1 (24A348)
      Kernel Version: Darwin 24.0.0
      Time since boot: 31 days, 3 hours, 1 minute

Graphics/Displays:

    Apple M2:

      Chipset Model: Apple M2
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 10
      Vendor: Apple (0x106b)
      Metal Support: Metal 3
      Displays:
        Color LCD:
          Display Type: Built-in Liquid Retina Display
          Resolution: 2560 x 1664 Retina
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: Yes
          Connection Type: Internal


Installed Packages:
    alabaster: 1.0.0
    appdirs: 1.4.4
    appnope: 0.1.4
    asttokens: 3.0.0
    auditwheel: 6.4.0
    babel: 2.17.0
    beautifulsoup4: 4.13.3
    blockdiag: 3.0.0
    blosc2: 3.5.0
    build: 1.2.2.post1
    certifi: 2023.11.17
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.2
    ChimeraX-AddCharge: 1.5.19
    ChimeraX-AddH: 2.2.7
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.6.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.20.2
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Aniso: 1.1.4
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.60.7
    ChimeraX-AtomicLibrary: 14.1.18
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.3
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-Boltz: 1.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.2
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.5.1
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.5
    ChimeraX-ChemGroup: 2.0.2
    ChimeraX-Clashes: 2.3
    ChimeraX-Clipper: 0.25.2
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.8
    ChimeraX-CommandLine: 1.3
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.10
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.5
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.4
    ChimeraX-Dicom: 1.2.7
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.4
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.4.1
    ChimeraX-Hbonds: 2.5.1
    ChimeraX-Help: 1.3
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.3
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.6.2
    ChimeraX-Label: 1.1.14
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.3
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.2.2
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.10.1
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.16
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.19
    ChimeraX-ModelPanel: 1.5.1
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-MutationScores: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.14.1
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.10
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.3
    ChimeraX-ProfileGrids: 1.1.2
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.3
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.3.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.3
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.7
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.17.1
    ChimeraX-Shape: 1.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.1
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-SimilarStructures: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.19.1
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5.2
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.2.3
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.45.2
    ChimeraX-Umap: 1.0
    ChimeraX-uniprot: 2.3.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.4
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.5
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.3.2
    coverage: 7.9.1
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.12
    debugpy: 1.8.14
    decorator: 5.2.1
    docutils: 0.21.2
    executing: 2.2.0
    filelock: 3.18.0
    fonttools: 4.58.4
    funcparserlib: 2.0.0a0
    glfw: 2.9.0
    grako: 3.16.5
    h5py: 3.14.0
    html2text: 2024.2.26
    idna: 3.10
    ihm: 2.2
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    iniconfig: 2.1.0
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.7
    jedi: 0.19.1
    Jinja2: 3.1.6
    jupyter_client: 8.6.3
    jupyter_core: 5.8.1
    jupyterlab_widgets: 3.0.15
    kiwisolver: 1.4.8
    line_profiler: 4.2.0
    lxml: 5.3.1
    lz4: 4.4.4
    MarkupSafe: 3.0.2
    matplotlib: 3.10.1
    matplotlib-inline: 0.1.7
    msgpack: 1.1.0
    narwhals: 1.48.0
    ndindex: 1.10.0
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.11.0
    numpy: 2.2.6
    numpy: 1.26.4
    OpenMM: 8.2.0
    openvr: 1.26.701
    packaging: 24.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pickleshare: 0.7.5
    pillow: 10.4.0
    pip: 25.0.1
    pkginfo: 1.11.1
    platformdirs: 4.3.8
    plotly: 6.0.1
    pluggy: 1.6.0
    prompt_toolkit: 3.0.51
    psutil: 7.0.0
    ptyprocess: 0.7.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.32
    Pygments: 2.18.0
    pyKVFinder: 0.8.1
    pynmrstar: 3.3.5
    pynrrd: 1.0.0
    PyOpenGL: 3.1.9
    PyOpenGL-accelerate: 3.1.9
    pyopenxr: 1.1.4501
    pyparsing: 3.2.3
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.8.1
    PyQt6-Qt6: 6.8.2
    PyQt6-WebEngine-commercial: 6.8.0
    PyQt6-WebEngine-Qt6: 6.8.2
    PyQt6_sip: 13.10.0
    pytest: 8.4.1
    pytest-cov: 6.2.1
    python-dateutil: 2.9.0.post0
    pytz: 2025.2
    pyzmq: 27.0.0
    qtconsole: 5.5.2
    QtPy: 2.4.3
    qtshim: 1.1
    RandomWords: 0.4.0
    requests: 2.32.3
    roman-numerals-py: 3.1.0
    scipy: 1.14.0
    setuptools: 78.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 3.0.1
    sortedcontainers: 2.4.0
    soupsieve: 2.7
    Sphinx: 8.2.3
    sphinx-autodoc-typehints: 3.1.0
    sphinxcontrib-applehelp: 2.0.0
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 2.0.0
    sphinxcontrib-htmlhelp: 2.1.0
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 2.0.0
    sphinxcontrib-serializinghtml: 2.0.0
    stack-data: 0.6.3
    superqt: 0.7.1
    tables: 3.10.2
    tcia_utils: 1.5.1
    tifffile: 2025.3.13
    tinyarray: 1.2.4
    tomlkit: 0.13.2
    tornado: 6.5.1
    traitlets: 5.14.3
    typing_extensions: 4.14.0
    tzdata: 2025.2
    urllib3: 2.5.0
    wcwidth: 0.2.13
    webcolors: 24.11.1
    wheel: 0.45.1
    wheel-filename: 1.4.2
    widgetsnbextension: 4.0.14

Change History (2)

comment:1 by Eric Pettersen, 3 weeks ago

Component: UnassignedCore
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionCrash deleting atoms when cavities shown

Hi Dayong,

Thanks for reporting this problem. Until it is fixed, you can avoid it by closing models instead of deleting all the atoms in a model.

--Eric

Eric Pettersen
UCSF Computer Graphics Lab

comment:2 by Eric Pettersen, 2 weeks ago

Resolution: fixed
Status: acceptedclosed
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