Opened 7 months ago

Closed 7 months ago

#17273 closed defect (duplicate)

Regular PDB file opened in MD Viewer

Reported by: chimerax-bug-report@… Owned by: Eric Pettersen
Priority: normal Milestone:
Component: Third Party Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-15.3.2-arm64-arm-64bit
ChimeraX Version: 1.9rc202411150349 (2024-11-15 03:49:13 UTC)
Description
Last time you used ChimeraX it crashed.
Please describe steps that led to the crash here.
Fatal Python error: Segmentation fault

Current thread 0x00000001f9a78840 (most recent call first):
  File "/Applications/ChimeraX-1.9-rc2024.11.15.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 330 in event_loop
  File "/Applications/ChimeraX-1.9-rc2024.11.15.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1054 in init
  File "/Applications/ChimeraX-1.9-rc2024.11.15.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1217 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, charset_normalizer.md, requests.packages.charset_normalizer.md, requests.packages.chardet.md, PIL._imaging, kiwisolver._cext, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, openmm._openmm, openmm.app.internal.compiled, chimerax.surface._surface, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, lz4._version, lz4.frame._frame, msgpack._cmsgpack, 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, chimerax.alignment_algs._sw, chimerax.dssp._dssp, chimerax.alignment_algs._nw, _pyKVFinder, PIL._imagingmath (total: 64)


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  "procRole" : "Foreground",
  "version" : 2,
  "userID" : 502,
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  "modelCode" : "MacBookAir10,1",
  "coalitionID" : 38337,
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    "releaseType" : "User"
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  "captureTime" : "2025-04-02 15:26:22.7657 +0200",
  "codeSigningMonitor" : 1,
  "incident" : "A67C6704-CBEB-4E9C-A5F0-A568393EF656",
  "pid" : 72920,
  "translated" : false,
  "cpuType" : "ARM-64",
  "roots_installed" : 0,
  "bug_type" : "309",
  "procLaunch" : "2025-04-02 13:52:43.8855 +0200",
  "procStartAbsTime" : 2834728289703,
  "procExitAbsTime" : 2969581805718,
  "procName" : "ChimeraX",
  "procPath" : "\/Applications\/ChimeraX-1.9-rc2024.11.15.app\/Contents\/MacOS\/ChimeraX",
  "bundleInfo" : {"CFBundleShortVersionString":"1.9.0","CFBundleVersion":"1.9.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
  "storeInfo" : {"deviceIdentifierForVendor":"7A5EFD27-7743-5099-9B0E-B47445CC3610","thirdParty":true},
  "parentProc" : "launchd",
  "parentPid" : 1,
  "coalitionName" : "edu.ucsf.cgl.ChimeraX",
  "crashReporterKey" : "3A1E2F1E-AAA3-4853-A5BE-A4052A0921B8",
  "lowPowerMode" : 1,
  "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" : "72BECFDC-52F2-412E-B344-DEBB7227C024",
  "wakeTime" : 10582,
  "sleepWakeUUID" : "314D9746-8909-47CD-86CE-0AB9D0150FC2",
  "sip" : "enabled",
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    "arch" : "arm64e",
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    "size" : 32748,
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    "size" : 14974976,
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  "vmSummary" : "ReadOnly portion of Libraries: Total=1.9G resident=0K(0%) swapped_out_or_unallocated=1.9G(100%)\nWritable regions: Total=5.6G written=3373K(0%) resident=3373K(0%) swapped_out=0K(0%) unallocated=5.6G(100%)\n\n                                VIRTUAL   REGION \nREGION TYPE                        SIZE    COUNT (non-coalesced) \n===========                     =======  ======= \nAccelerate framework               256K        2 \nActivity Tracing                   256K        1 \nCG image                          1712K       71 \nCG raster data                     384K        8 \nColorSync                          736K       38 \nCoreAnimation                     3408K      172 \nCoreGraphics                        48K        3 \nCoreServices                       624K        2 \nCoreUI image data                 6480K       50 \nFoundation                          32K        2 \nKernel Alloc Once                   32K        1 \nMALLOC                             4.7G      111 \nMALLOC guard page                  288K       18 \nMach message                        64K        3 \nOpenGL GLSL                        384K        4 \nSTACK GUARD                        672K       42 \nStack                            204.0M       43 \nStack Guard                       56.0M        1 \nVM_ALLOCATE                      455.5M      527 \nVM_ALLOCATE (reserved)            96.0M        3         reserved VM address space (unallocated)\n__AUTH                            5288K      672 \n__AUTH_CONST                      70.9M      920 \n__CTF                               824        1 \n__DATA                            34.4M     1099 \n__DATA_CONST                      34.9M     1116 \n__DATA_DIRTY                      2763K      342 \n__FONT_DATA                        2352        1 \n__GLSLBUILTINS                    5174K        1 \n__INFO_FILTER                         8        1 \n__LINKEDIT                       645.2M      190 \n__OBJC_RW                         2374K        1 \n__TEXT                             1.3G     1136 \n__TPRO_CONST                       272K        2 \ndyld private memory                 48K        1 \nmapped file                      606.9M       82 \nowned unmapped memory            125.7M        1 \npage table in kernel              3373K        1 \nshared memory                     3200K       26 \n===========                     =======  ======= \nTOTAL                              8.3G     6695 \nTOTAL, minus reserved VM space     8.2G     6695 \n",
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},
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}
===== Log before crash start =====
UCSF ChimeraX version: 1.9rc202411150349 (2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/Manuscript - Hum-Bt-HMM-Afi/Afi-
> paper_figures/Cavities/Cavities_try3.cxs"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened Hs-S1-cryosparc_P6_J409_006_volume_map_sharp.mrc as #4, grid size
416,416,416, pixel 1.03, shown at level 0.9, step 1, values float32  

Populating font family aliases took 52 ms. Replace uses of missing font family
"Times" with one that exists to avoid this cost.  

Log from Wed Apr 2 12:52:32 2025UCSF ChimeraX version: 1.9rc202411150349
(2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/Manuscript - Hum-Bt-HMM-Afi/Afi-paper_figures/Map-to-
> model/mapstomodels_Fig2_version2_withApoS1.cxs"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened Hs-S1-cryosparc_P6_J409_006_volume_map_sharp.mrc as #4, grid size
416,416,416, pixel 1.03, shown at level 0.9, step 1, values float32  
Log from Tue Mar 4 17:54:57 2025UCSF ChimeraX version: 1.9rc202411150349
(2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/Manuscript - Hum-Bt-HMM-Afi/Afi-paper_figures/Map-to-
> model/mapstomodels_Fig2_version2.cxs"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 0 as #3.1, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 1 as #3.2, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 2 as #3.3, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 3 as #3.4, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 4 as #3.5, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 5 as #3.6, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 6 as #3.7, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 7 as #3.8, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 8 as #3.9, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 9 as #3.10, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 10 as #3.11, grid
size 322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Log from Tue Mar 4 16:33:34 2025UCSF ChimeraX version: 1.9rc202411150349
(2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/map-Aficolored.cxs"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 0 as #3.1, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 1 as #3.2, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  
Log from Mon Jan 20 14:17:49 2025UCSF ChimeraX version: 1.9rc202411150349
(2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/map-Aficolored.cxs"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.498, step 1, values float32  
Opened cryosparc_P27_J157_map_locres_zflip.mrc as #3, grid size 322,322,322,
pixel 1, shown at level 2.45, step 2, values float32  
Log from Tue Dec 10 14:52:14 2024 Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
You can double click a model's Name or ID in the model panel to edit those
fields  
UCSF ChimeraX version: 1.9rc202411150349 (2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc"

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc as #1, grid size
322,322,322, pixel 1, shown at level 0.0778, step 2, values float32  

> volume #1 step 1

> volume #1 level 0.2564

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/Hswt-S1_Afi20241204_J143-isolde-
> coot-0_real_space_refined_043.pdb"

Chain information for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/Hswt-S1_Afi20241204_J143-isolde-
> coot-0_real_space_refined_043.pdb"

Chain information for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #3  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> close #3

> ui tool show "Hide Dust"

> surface dust #1 size 6

> lighting soft

> set bgColor white

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/15hep-Afi-S1_2.7A/cryosparc_P27_J157_map_locres_zflip.mrc"

Opened cryosparc_P27_J157_map_locres_zflip.mrc as #3, grid size 322,322,322,
pixel 1, shown at level 2.45, step 2, values float32  

> select add #1

2 models selected  

> transparency #1.1 70

> select clear

> graphics silhouettes true

> volume #1 level 0.4981

> cartoon style width 0.3 thickness 0.3

> select add #1

2 models selected  

> select subtract #1

Nothing selected  

> select add #2

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 3 models selected  

> color (#!2 & sel) light sea green

> select clear

> hide atoms

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show sel atoms

> color sel orange

> color sel orange red

> color sel byhetero

> select clear

> select ::name="MG" ::name="PO4" ::name="ADP"

33 atoms, 33 bonds, 2 pseudobonds, 3 residues, 2 models selected  

> show sel atoms

> color (#!2 & sel) orange red

> color (#!2 & sel) byhetero

> select clear

> ui tool show "Side View"

> hide #!2 models

> show #!2 models

> hide #!2 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/15hep-
> Afi-S1_2.7A/map.png" width 2000 height 1458 supersample 3
> transparentBackground true

> color #1 dark gray

> undo

> transparency #1 0

> lighting flat

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting soft

> lighting simple

[Repeated 1 time(s)]

> lighting soft

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/15hep-
> Afi-S1_2.7A/map.png" width 2000 height 1458 supersample 3
> transparentBackground true

> show #!2 models

> transparency #1-2 70

> lighting simple

> lighting soft

> lighting full

> lighting flat

> lighting shadows true intensity 0.5

> lighting soft

> transparency #1-2 100

> lighting full

> lighting soft

> transparency #1-2 70

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/15hep-
> Afi-S1_2.7A/map-to-model.png" width 2000 height 1458 supersample 3
> transparentBackground true

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/15hep-
> Afi-S1_2.7A/map-to-model.cxs"

——— End of log from Tue Dec 10 14:52:14 2024 ———

opened ChimeraX session  

> close #3

> hide #!2 models

> select add #1

2 models selected  

> transparency #1.1 0

> select clear

> color #1 light gray

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show #!2 models

> hide #!1 models

> color sel orange red

> select clear

> hide #!2 models

> show #!1 models

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> ui tool show "Color Zone"

> color zone #1 near sel distance 2

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting shadows true

> lighting soft

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> color #1 orange

> undo

> select add #2

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 3 models selected  

> select subtract #2

Nothing selected  

> show #!2 models

> hide #!2 models

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> color #1 orange

> undo

> hide #!1 models

> select add #2

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 3 models selected  

> show #!2 models

> select subtract #2

Nothing selected  

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show #!1 models

> hide #!1 models

> color sel orange

> show #!1 models

> hide #!2 models

> ui tool show "Surface Zone"

> surface zone #1 nearAtoms sel distance 2

> surface unzone #1

> show #!2 models

> hide #!2 models

> select add #2

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 3 models selected  

> select subtract #2

Nothing selected  

> select add #1

3 models selected  

> color #1.1 light gray

> ui tool show "Hide Dust"

> surface dust #1 size 6

> select clear

> show #!2 models

> hide #!1 models

> show #!1 models

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> ui tool show "Color Zone"

> color zone #1 near sel distance 2

> color sel orange red

> color zone #1 near sel distance 2

> hide #!2 models

> volume #1 level 0.5596

> ui tool show "Side View"

> volume splitbyzone #1

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 0 as #3.1, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 1 as #3.2, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  

> hide #!3.1 models

> hide #!3.2 models

> show #!3.2 models

> show #!3.1 models

> hide #!3.1 models

> show #!3.1 models

> hide #!3.2 models

> show #!3.2 models

> hide #!3.2 models

> show #!3.2 models

> hide #!3.1 models

> show #!3.1 models

> show #!1 models

> hide #!3 models

> show #!3 models

> hide #!1 models

> lighting model #3.2 shadows false

> hide #!3.1 models

> show #!3.1 models

> lighting model #3.2 shadows false

> lighting model #3.2 shadows false multiShadow false

> lighting model #3.2 shadows false multiShadow true

> lighting model #3.2 shadows false depthCue true

> lighting model #3.2 shadows false depthCue flase

Invalid "depthCue" argument: Expected true or false (or 1 or 0)  

> lighting model #3.2 shadows false depthCue false

> lighting model #3.2 shadows false depthCue true

> lighting model #3.2 shadows false depthCue true 1

Expected a keyword  

> lighting model #3.2 shadows false depthCue true 0.5

Expected a keyword  

> lighting model #3.2 shadows false multiShadow false

> lighting model #3.2 shadows false multiShadow true

> lighting model #3.2 shadows false

> lighting model #3.2 shadows false directional false

> lighting model #3.2 shadows false directional true

> lighting model #3.2 shadows false directional 0,0,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.2 shadows false directional true directional 0,0,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.2 shadows false directional true 0,0,1

Expected a keyword  

> lighting model #3.2 shadows false directional 0,0,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.2 directional 0,0,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.2 directional 0.0,0.0,1.0

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting direction 0.0,0.0,1.0

> lighting model #3.2 shadows false intensity 0.5

Expected a keyword  

> lighting model #3.2 intensity 0.5

Expected a keyword  

> lighting soft

> lighting intensity 0.5

> lighting intensity 0

> lighting intensity 1

> lighting soft

> select add #3

25 atoms, 28 bonds, 1 residue, 7 models selected  

> select add #1

25 atoms, 28 bonds, 1 residue, 9 models selected  

> lighting soft

> select subtract #1

25 atoms, 28 bonds, 1 residue, 7 models selected  

> select clear

> ui tool show "Hide Dust"

> surface dust #3.1 size 6

> lighting model #3.2 shadows false

> view

> lighting model #3.2 shadows false depthCue false

> ui tool show "Side View"

> lighting model #3.2 shadows false

> select add #3.1

2 models selected  

> color #3.1 #d3d3d39c models

> color #3.1 lightgrey models

> color #3.1 #d3d3d300 models

> color #3.1 lightgrey models

> select clear

> lighting soft

> color #3.1 lightgrey models

> undo

> hide #!3 models

> show #!3 models

> select add #3.1

2 models selected  

> undo

[Repeated 1 time(s)]

> show #!3 models

> select add #3.1

2 models selected  

> color #3.1.1 light gray

> color #3.1 lightgrey models

> close #3

> show #!1 models

> ui tool show "Color Zone"

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> color #1 orange red

> undo

> hide #!1 models

> show #!2 models

> show #!1 models

> hide #!2 models

> color zone #1 near sel distance 2

> volume splitbyzone #1

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 0 as #3.1, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 1 as #3.2, grid size
322,322,322, pixel 1, shown at level 0.56, step 1, values float32  

> lighting model #3.2 shadows false

> ui tool show "Hide Dust"

> surface dust #3.1 size 6

> lighting model #3.2 shadows false depthCue true

> lighting model #3.2 shadows false depthCue false

> lighting model #3.2 shadows false depthCue true

> lighting model #3.2 shadows false depthCue true intensity 1

Expected a keyword  

> lighting model #3.2 shadows false depthCue true Intensity 1

Expected a keyword  

> lighting model #3.2 shadows false directional true

> lighting model #3.2 shadows false directional false

> lighting model #3.2 shadows false directional true

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/map-Afi-colored.png" width 2000
> height 1466 supersample 3 transparentBackground true

> lighting model #3.2 shadows false directional true

> lighting model #3.2 shadows false directional false

> lighting model #3.2 shadows false directional true

> lighting model #3.2 ambientIntensity 1

Expected a keyword  

> lighting model #3.2 qualityOfShadows coarse

Expected a keyword  

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/15hep-
> Afi-S1_2.7A/map-Aficolored.cxs"

——— End of log from Mon Jan 20 14:17:49 2025 ———

opened ChimeraX session  

> hide #!3 models

> hide #!3.1 models

> show #!3.1 models

> show #!2 models

> show #!1 models

> hide #!3.2 models

> hide #!3.1 models

> hide #!3 models

> hide #!2 models

> hide #!1 models

> show #!2 models

> select clear

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/mapstomodels_Fig2_version2.cxs"
> includeMaps true

> close #3

> name Nter /A:1-169 /A:180-201 /A:675-707

> name transducer /A:170-179 /A:455-464 /A: 244-266 /A:455-464 /A:666-674

> name U50 /A:214-243 /A:267-454 /A:600-630

> name L50 /A:465-599 /A:631-665

> name converter /A:708-766

> name leverarm /A:767-808

> select Nter

1776 atoms, 1815 bonds, 222 residues, 1 model selected  

> ui tool show "Color Actions"

[Repeated 2 time(s)]

> color sel wheat

> select clear

> color Nter wheat

> dssp

> select transducer

409 atoms, 416 bonds, 52 residues, 1 model selected  

> color sel forest green

> select U50

1909 atoms, 1938 bonds, 1 pseudobond, 240 residues, 2 models selected  

> color (#!2 & sel) cornflower blue

> select clear

> select U50

1909 atoms, 1938 bonds, 1 pseudobond, 240 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel royal blue

> select clear

> select L50

1293 atoms, 1323 bonds, 156 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel hot pink

[Repeated 1 time(s)]

> select clear

> select converter

458 atoms, 469 bonds, 1 pseudobond, 55 residues, 2 models selected  

> ui tool show "Color Actions"

> color sel cyan

> color sel light sea green

> color sel dark turquoise

> select clear

> color Nter wheat

> color transducer forest green

> color U50 royal blue

> color L50 hot pink

> color converter dark turquoise

> color leverarm purple

> name ELC /B

> color Nter wheat

> color transducer forest green

> color U50 royal blue

> color L50 hot pink

> color converter dark turquoise

> color leverarm purple

> color ELC ghost white

> select clear

> select Nter

1776 atoms, 1815 bonds, 222 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel burly wood

> select clear

> select all

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 5 models selected  

> show sel cartoons

> select clear

> cartoon style

Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb #2  
\- helix mode=default xsection=round width=0.3 height=0.3 arrow=False arrow
scale=2  
\- strand mode=default xsection=square width=0.3 height=0.3 arrow=True arrow
scale=2  
\- coil xsection=round width=0.3 height=0.3  
\- nucleic xsection=square width=0.4 height=2  
\- divisions=20  
\- oval parameters: sides=12  
\- barbell parameters: sides=18 scale=0.5  
\- worm=False  

> cartoon style width 1.5 thickness 1.5

> cartoon style default

Expected an atoms specifier or a keyword  

> cartoon style width 1.5

> graphics silhouettes false

> graphics silhouettes true

> lighting soft

> select /A:125

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

> select add /A:122

13 atoms, 11 bonds, 2 residues, 1 model selected  

> select add /A:117

25 atoms, 23 bonds, 3 residues, 1 model selected  

> select add /A:115

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

> name transducer /A:115-117 /A:122-125 /A:170-179 /A:455-464 /A: 244-266
> /A:455-464 /A:666-674

> dssp

> select clear

> dssp

> color transducer forest green

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/mapstomodels_Fig2_version2.cxs"
> includeMaps true

> select /Z:6

25 atoms, 28 bonds, 1 residue, 1 model selected  

> select clear

> name ADP /Z:6

> name PO4 /Z:2

"/Z:2 ": contains extra trailing text  

> name ADP /Z:6

> name PO4 /Z:2

> name MG /Z:3

"/Z:3 ": contains extra trailing text  

> name ADP /Z:6

> name PO4 /Z:2

> name MG /Z:3

> name Afi /Z:1

> select /A:710

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

> color sel yellow

> undo

> select

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 5 models selected  

> select ADP

25 atoms, 28 bonds, 1 residue, 1 model selected  

> name Afi /Z:6

> name PO4 /Z:2

> name MG /Z:3

> name ADP/Z:1

"ADP/Z:1" is not defined  

> name Afi /Z:6

> name PO4 /Z:2

> name MG /Z:3

> name ADP /Z:1

> select ADP

27 atoms, 29 bonds, 1 residue, 1 model selected  

> color sel orange red

> color sel byhetero

> select Afi

25 atoms, 28 bonds, 1 residue, 1 model selected  

> color sel byhetero

> ui tool show "Color Actions"

> color sel gold

> color sel byhetero

> select clear

> color ADP orange red

> color Afi gold

> color MG orange red

> color PO4 orange red

> select clear

> show #!1 models

> select add #1

2 models selected  

> color #1.1 dark gray

> select clear

> volume #1 level 0.4402

> volume #1 level 0.249

> volume #1 level 0.3

> hide #!1 models

> hide #!2 models

> show #!2 models

> show #!1 models

> volume #1 level 0.35

> volume #1 level 0.4

> hide #!2 models

> ui tool show "Color Zone"

> color zone #1 near #2 distance 2

> color zone #1 near #2 distance 3

> color zone #1 near #2 distance 4

[Repeated 1 time(s)]

> color zone #1 near #2 distance 5

[Repeated 1 time(s)]

> color zone #1 near #2 distance 6

[Repeated 1 time(s)]

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting shadows true

> lighting simple

> lighting soft

> lighting flat

> lighting soft

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> graphics silhouettes false

> graphics silhouettes true

> view orient

[Repeated 1 time(s)]

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting shadows true

> lighting shadows false

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting shadows true intensity 0.1

> lighting shadows true intensity 0.7

> lighting shadows true intensity 1

> lighting simple

> lighting shadows true

> lighting shadows false

> lighting soft

> lighting shadows true intensity 1

> lighting shadows true intensity 0.3

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> color zone #1 near #2 distance 5

> color zone #1 near #2 distance 4

> color zone #1 near #2 distance 5

> volume #1 level 0.45

> volume #1 level 0.5

> color zone #1 near #2 distance 4

> color zone #1 near #2 distance 5

> view

> color Afi yellow

> color zone #1 near #2 distance 5

> color Afi gold

> color zone #1 near #2 distance 5

> ui tool show "Side View"

> ui tool show "Selection Inspector"

> depthCue false

Unknown command: depthCue false  

> lighting depthCue false

> ui tool show "Color Zone"

> color zone #1 near #2 distance 5

> volume splitbyzone #1

Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 0 as #3.1, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 1 as #3.2, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 2 as #3.3, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 3 as #3.4, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 4 as #3.5, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 5 as #3.6, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 6 as #3.7, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 7 as #3.8, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 8 as #3.9, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 9 as #3.10, grid size
322,322,322, pixel 1, shown at level 0.5, step 1, values float32  
Opened cryosparc_P27_J143_006_volume_map_sharp_zflip.mrc 10 as #3.11, grid
size 322,322,322, pixel 1, shown at level 0.5, step 1, values float32  

> hide #!3 models

> show #!3 models

> show #!1 models

> hide #!3 models

> show #!3 models

> hide #!3 models

> show #!3 models

> volume step 1 level 0.5

> ui tool show "Hide Dust"

> surface dust #1 size 6

> surface dust #3 size 6

> hide #!3.11 models

> hide #!3.8 models

> hide #!3.7 models

> hide #!3.6 models

> hide #!3.5 models

> hide #!3.4 models

> hide #!3.3 models

> hide #!3.2 models

> hide #!3.1 models

> lighting model #3.9 #3.10 directional false

> lighting model #3.9 #3.10 directional true

> lighting model #3.9 #3.10 directional true intensity 1

Expected a keyword  

> lighting model #3.9 #3.10 directional 1,1,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.9 #3.10 directional 1.1.1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.9 #3.10 directional true 1 1

Expected a keyword  

> lighting model #3.9 #3.10 directional true

> lighting model #3.9 #3.10 directional 1,1,1

Invalid "directional" argument: Expected true or false (or 1 or 0)  

> lighting model #3.9 #3.10 fillDirection 0.5 0.5 0.5

Expected a keyword  

> lighting model #3.9 #3.10 fillDirection 0.5,0.5,0.5

Expected a keyword  

> lighting model #3.9 #3.10 intensity 0.5

Expected a keyword  

> lighting #3.9 #3.10 intensity 0.5

Expected one of 'default', 'flat', 'full', 'gentle', 'simple', or 'soft' or a
keyword  

> lighting model #3.9 #3.10 multiShadow true

> lighting model #3.9 #3.10 multiShadow false

> lighting diraction 0,0,-1

Expected one of 'default', 'flat', 'full', 'gentle', 'simple', or 'soft' or a
keyword  

> lighting direction 0,0,-1

> lighting model #3.9 #3.10 multiShadow true

> lighting direction 0,0,-1

> lighting direction 0,0,1

> lighting direction 0,0,-1

> lighting direction 0,0,0.5

> lighting direction 0,0,-0.5

> lighting direction 0,0,-0.6

> lighting direction 0,0,-0.3

> lighting direction 0,0,-0.1

> lighting direction 0,0,-1

> lighting direction 0,-0.5,-1

> lighting direction 0,-1,-1

> lighting direction 0,-1, 0

> lighting direction 0,-1, -1

> lighting direction 0,01, -1

> lighting direction 0,0.1, -1

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting direction 0,0, -1

> lighting direction 0.577,-0.577,-0.577

> lighting direction 0.577,-0.577,-1

> lighting direction 0.577,-1,-1

> lighting direction -1,-1,-1

> lighting direction -0.577,0.577,-0.577

> lighting direction -0.577,0.577,-0.5

> lighting direction -0.577,0.5,-0.5

> lighting direction -0.5,0.5,-0.5

> lighting direction -0.5,0.1,-0.5

> lighting direction -0.5,-0.5,0.5

> lighting direction -0.5,-0.5,-0.5

> lighting direction -0.5,-0.5,-0.1

> lighting direction -0.5,-0.5,-1

> lighting direction -0.5,0.5,-1

> lighting direction -0.5,1,-1

> lighting direction -1,0.5,-1

> lighting ambientIntensity 1

> lighting ambientIntensity 05.

> lighting ambientIntensity 0.5

> lighting ambientIntensity 0.1

> lighting ambientIntensity 1

> lighting ambientIntensity 2

> lighting ambientIntensity 1.5

> lighting direction 0.577,-0.577,-0.577

> lighting ambientIntensity 1.7

> lighting ambientIntensity 1.8

> lighting ambientIntensity 1.5

> lighting modell #3.9 #3.10 ambientIntensity 1

Expected a keyword  

> lighting modell #3.9 #3.10 ambientIntensity 2

Expected a keyword  

> lighting ambientIntensity 2

> lighting ambientIntensity 1.5

> lighting direction -0.577,0.577,0.577

> lighting direction -0.577,0.577,-0.577

> lighting direction -0.577,-0.577,-0.577

> lighting ambientIntensity 1.7

> lighting ambientIntensity 0

> lighting ambientIntensity 1.7

> lighting direction 0,0,-1

> lighting direction -0.5,0,-1

> lighting direction -0.2,0,-1

> lighting direction -012,0,-1

> lighting direction -0.1,0,-1

> lighting direction -0.2,0,-1

> lighting direction -0.1,0,-1

> lighting direction -1,1,0

> lighting direction -1,1,-0.3

> lighting direction -1,1,-0.5

> lighting direction -1,1,-1

> hide #!1 models

> show #!1 models

> volume #3.10 level 0.3823

> volume #3.10 level 0.5368

> volume #3.10 level 0.5441

> volume #3.10 level 0.5

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting direction -1,1,-1

[Repeated 1 time(s)]

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> ambientColor gold

Unknown command: ambientColor gold  

> lighting ambientColor gold

> show #!1 models

> lighting ambientColor 100,100,100

> lighting ambientIntensity 1.7

> lighting ambientIntensity 1.8

> lighting ambientIntensity 2

> lighting ambientIntensity 5

> lighting ambientIntensity 2

> lighting ambientIntensity 1.5

> lighting fillDirection 0.577,-0.577,-0.577

> lighting direction 0.577,-0.577,-0.577

> lighting soft

> lighting shadows true intensity 0.5

> lighting shadows false

> lighting direction -0.577,-0.577,-0.577

> lighting ambientIntensity 1.5

> lighting ambientIntensity 1.7

> lighting direction -0.577,-0.577,0

> lighting direction -0.577,-0.577,-0.577

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/mapstomodels_Fig2_version2.cxs"
> includeMaps true

> name view face

"face": invalid atom specifier  

> name view v1

"v1": invalid atom specifier  

> view name face

> turn y -1 180 center ADP

> turn y 1 180 center ADP

> turn y -1 160 center ADP

> turn y 1 160 center ADP

> turn y -1 130 center ADP

> turn y \- 130 center ADP

Expected a number or a keyword  

> turn y 1 130 center ADP

> turn y -1 150 center ADP

> turn y -1 10 center ADP

[Repeated 3 time(s)]

> turn y 1 10 center ADP

[Repeated 2 time(s)]

> view face

> turn y -1 150 center ADP

> turn y -1 10 center ADP

[Repeated 1 time(s)]

> view v1

Expected an objects specifier or a view name or a keyword  

> view face

> turn y -1 170 center ADP

> view face

> turn y -1 170 center Afi

> view face

> ui tool show "Side View"

> turn y -1 170 center PO4

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/mapstomodels_Fig2_version2.cxs"

> show #!3.1 models

> show #!3.2 models

> show #!3.3 models

> show #!3.4 models

> show #!3.5 models

> show #!3.6 models

> show #!3.7 models

> show #!3.8 models

> show #!3.11 models

> hide #!1 models

> view face

> show #!1 models

> hide #!3 models

> view back

Expected an objects specifier or a view name or a keyword  

> turn y -1 170 center PO4

> view name back

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-model/mapstomodels_Fig2_version2.cxs"

——— End of log from Tue Mar 4 16:33:34 2025 ———

opened ChimeraX session  

> view face

> open "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/Manuscript - Hum-Bt-HMM-Afi/Afi-
> paper_figures/Hs-S1-cryosparc_P6_J409_006_volume_map_sharp.mrc"
> "/Users/Work/Library/CloudStorage/OneDrive-INSTITUTCURIE/Cardiac
> myosin/Manuscript - Hum-Bt-HMM-Afi/Afi-
> paper_figures/20241107-HsS1_real_space_refined_010.pdb"

Opened Hs-S1-cryosparc_P6_J409_006_volume_map_sharp.mrc as #4, grid size
416,416,416, pixel 1.03, shown at level 0.135, step 2, values float32  
Chain information for 20241107-HsS1_real_space_refined_010.pdb #5  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> volume #4 step 1

> volume #4 level 0.5

> volume #4 level 0.7

> ui tool show Matchmaker

> matchmaker #!5 to #2

Computing secondary structure  
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 Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb,
chain A (#2) with 20241107-HsS1_real_space_refined_010.pdb, chain A (#5),
sequence alignment score = 3889.1  
RMSD between 758 pruned atom pairs is 0.461 angstroms; (across all 758 pairs:
0.461)  
  

> matchmaker #!5 to #2

Computing secondary structure  
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 Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb,
chain A (#2) with 20241107-HsS1_real_space_refined_010.pdb, chain A (#5),
sequence alignment score = 3889.1  
RMSD between 758 pruned atom pairs is 0.461 angstroms; (across all 758 pairs:
0.461)  
  

> view matrix

view matrix camera
0.84474,-0.51487,0.14602,204.17,0.43311,0.49742,-0.75165,-16.513,0.31437,0.69819,0.64319,303.15  
view matrix models
#1,1,0,0,0,0,1,0,0,0,0,1,0,#1.1,1,0,0,0,0,1,0,0,0,0,1,0,#2,1,0,0,0,0,1,0,0,0,0,1,0,#2.1,1,0,0,0,0,1,0,0,0,0,1,0,#2.2,1,0,0,0,0,1,0,0,0,0,1,0,#3,1,0,0,0,0,1,0,0,0,0,1,0,#3.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.1.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.2,1,0,0,0,0,1,0,0,0,0,1,0,#3.2.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.3,1,0,0,0,0,1,0,0,0,0,1,0,#3.3.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.4,1,0,0,0,0,1,0,0,0,0,1,0,#3.4.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.5,1,0,0,0,0,1,0,0,0,0,1,0,#3.5.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.6,1,0,0,0,0,1,0,0,0,0,1,0,#3.6.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.7,1,0,0,0,0,1,0,0,0,0,1,0,#3.7.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.8,1,0,0,0,0,1,0,0,0,0,1,0,#3.8.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.9,1,0,0,0,0,1,0,0,0,0,1,0,#3.9.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.10,1,0,0,0,0,1,0,0,0,0,1,0,#3.10.1,1,0,0,0,0,1,0,0,0,0,1,0,#3.11,1,0,0,0,0,1,0,0,0,0,1,0,#3.11.1,1,0,0,0,0,1,0,0,0,0,1,0,#4,1,0,0,0,0,1,0,0,0,0,1,0,#4.1,1,0,0,0,0,1,0,0,0,0,1,0,#5,0.041601,0.11242,-0.99279,336.47,-0.99658,-0.066334,-0.049271,399.75,-0.071394,0.99144,0.10928,-58.221,#5.1,1,0,0,0,0,1,0,0,0,0,1,0  
  

> close #3

> view matrix

view matrix camera
0.84474,-0.51487,0.14602,204.17,0.43311,0.49742,-0.75165,-16.513,0.31437,0.69819,0.64319,303.15  
view matrix models
#1,1,0,0,0,0,1,0,0,0,0,1,0,#1.1,1,0,0,0,0,1,0,0,0,0,1,0,#2,1,0,0,0,0,1,0,0,0,0,1,0,#2.1,1,0,0,0,0,1,0,0,0,0,1,0,#2.2,1,0,0,0,0,1,0,0,0,0,1,0,#4,1,0,0,0,0,1,0,0,0,0,1,0,#4.1,1,0,0,0,0,1,0,0,0,0,1,0,#5,0.041601,0.11242,-0.99279,336.47,-0.99658,-0.066334,-0.049271,399.75,-0.071394,0.99144,0.10928,-58.221,#5.1,1,0,0,0,0,1,0,0,0,0,1,0  
  

> save transfo-matrix.positions models #5 format positions

> open transfo-matrix.positions models #4 format positions

Set position of model Hs-S1-cryosparc_P6_J409_006_volume_map_sharp.mrc  

> volume #4 level 0.8

> ui tool show "Hide Dust"

> surface dust #4 size 6.2

> hide #!1 models

> hide #!5 models

> show #!1 models

> hide #!4 models

> show #!4 models

> hide #!1 models

> volume #4 level 0.85

> volume #4 level 0.9

> hide #!4 models

> show #!5 models

> dssp

Computing secondary structure  

> view face

> name apoNter #5/A:1-169 /A:180-201 /A:675-707

"#5/A:1-169 /A:180-201 /A:675-707 ": contains extra trailing text  

> name apotransducer #5/A:115-117 /A:122-125 /A:170-179 /A:455-464 /A: 244-266
> /A:455-464 /A:666-674

"#5/A:115-117 /A:122-125 /A:170-179 /A:455-464 /A: 244-266 /A:455-464
/A:666-674 ": contains extra trailing text  

> name apoU50 #5/A:214-243 /A:267-454 /A:600-630

"#5/A:214-243 /A:267-454 /A:600-630 ": contains extra trailing text  

> name apoL50 #5/A:465-599 /A:631-665

"#5/A:465-599 /A:631-665 ": contains extra trailing text  

> name apoconverter #5/A:708-766

"#5/A:708-766 ": contains extra trailing text  

> name apoleverarm #5/A:767-808

"#5/A:767-808 ": contains extra trailing text  

> name apoELC #5/B

"#5/B ": contains extra trailing text  

> name apoPO4 /Z:2

"/Z:2 ": contains extra trailing text  

> hide #!5 models

> show #!2 models

> select transducer

934 atoms, 948 bonds, 118 residues, 2 models selected  

> view face

> hide #!2 models

> show #!5 models

> select clear

> name apoNter #5/A:1-169 #5/A:180-201 #5/A:675-707

"#5/A:1-169 #5/A:180-201 #5/A:675-707 ": contains extra trailing text  

> name apotransducer #5/A:115-117 #5/A:122-125 #5/A:170-179 #5/A:455-464 #5/A:
> 244-266 #5/A:455-464 #5/A:666-674

"#5/A:115-117 #5/A:122-125 #5/A:170-179 #5/A:455-464 #5/A: 244-266
#5/A:455-464 #5/A:666-674 ": contains extra trailing text  

> name apoU50 #5/A:214-243 #5/A:267-454 #5/A:600-630

"#5/A:214-243 #5/A:267-454 #5/A:600-630 ": contains extra trailing text  

> name apoL50 #5/A:465-599 #5/A:631-665

"#5/A:465-599 #5/A:631-665 ": contains extra trailing text  

> name apoconverter #5/A:708-766

"#5/A:708-766 ": contains extra trailing text  

> name apoleverarm #5/A:767-808

"#5/A:767-808 ": contains extra trailing text  

> name apoELC #5/B

"#5/B ": contains extra trailing text  

> name apoPO4 /Z:2

"/Z:2 ": contains extra trailing text  

> name apoNter #5/A:1-169 #5/A:180-201 #5/A:675-707

"#5/A:1-169 #5/A:180-201 #5/A:675-707 ": contains extra trailing text  

> name apotransducer #5/A:115-117 #5/A:122-125 #5/A:170-179 #5/A:455-464 #5/A:
> 244-266 #5/A:455-464 #5/A:666-674

> select clear

> name apoNter #5/A:1-169 #5/A:180-201 #5/A:675-707

> selct apo Nter

Unknown command: selct apo Nter  

> selct apoNter

Unknown command: selct apoNter  

> selct aponter

Unknown command: selct aponter  

> select Nter

3552 atoms, 3630 bonds, 444 residues, 2 models selected  

> view face

> select clear

> name apoU50 #5/A:214-243 #5/A:267-454 #5/A:600-630

> name apoL50 #5/A:465-599 #5/A:631-665

> name apoconverter #5/A:708-766

> name apoleverarm #5/A:767-808

> name apoELC #5/B

> name apoPO4 /Z:2

> name apoMG /Z:3

> name apoADP/Z:1

"apoADP/Z:1" is not defined  

> name apoADP/Z:1

"apoADP/Z:1" is not defined  

> name apoADP #5/Z:1

> name apoPO4 #5/Z:2

> name apoMG #5/Z:3

> name apoADP #5/Z:1

> name PO4 #1/Z:2

> name MG #1/Z:3

> name ADP #1/Z:1

> select add #5

7186 atoms, 7321 bonds, 7 pseudobonds, 896 residues, 2 models selected  

> hide sel atoms

> select clear

> select apoMG apoADP apoPO4

Expected a keyword  

> select (apoMG apoADP apoPO4)

Expected an objects specifier or a keyword  

> select (apoMG, apoADP, apoPO4)

Expected an objects specifier or a keyword  

> select apoMG, apoADP, apoPO4

Expected an objects specifier or a keyword  

> select apoMG apoADP apoPO4

Expected a keyword  

> select apoMG

1 atom, 1 residue, 1 model selected  

> select apoADP

27 atoms, 29 bonds, 1 residue, 1 model selected  

> select apoPO4

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

> select apoMG

1 atom, 1 residue, 1 model selected  

> show sel atoms

[Repeated 1 time(s)]

> select apoPO4

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

> show sel atoms

> select apoADP

27 atoms, 29 bonds, 1 residue, 1 model selected  

> show sel atoms

> select clear

> color apoNter burly wood

> color apotransducer forest green

> color apoU50 royal blue

> color apoL50 hot pink

> color apoconverter dark turquoise

> color apoleverarm purple

> color apoELC ghost white

> color apoADP orange red

> color apoMG orange red

> color apoPO4 orange red

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!4 models

> color zone #4 near #5 distance 5

> hide #!5 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-
> model/mapstomodels_Fig2_version2_withApoS1.cxs" includeMaps true

> move y -1 10

> view name faceApo

> turn y -1 170 center PO4

Invalid "center" argument: Center argument no objects specified  

> turn y -1 170 center apoPO4

> view name backApo

> view faceApo

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Map-to-
> model/mapstomodels_Fig2_version2_withApoS1.cxs" includeMaps true

——— End of log from Tue Mar 4 17:54:57 2025 ———

opened ChimeraX session  

> hide #!4 models

> show #!5 models

> show #!2 models

pyKVFinder module not installed; fetching from PyPi repository...  

Errors may have occurred when running pip:  

pip standard error:  
\---  
ERROR: pip's dependency resolver does not currently take into account all the
packages that are installed. This behaviour is the source of the following
dependency conflicts.  
chimerax-bundlebuilder 1.4.0 requires numpy==1.26.4, but you have numpy 2.2.4
which is incompatible.  
nptyping 2.5.0 requires numpy=1.20.0; python_version >= "3.8", but you
have numpy 2.2.4 which is incompatible.  
\---  

pip standard output:  
\---  
\---  

> kvfinder #2 volumeCutoff 200 gridSpacing 0.4 showTool true

4 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.2 |  | 6101.14 | 2353.33 | 28246  
2.3.3 |  | 2676.02 | 1346.16 | 12389  
2.3.4 |  | 2659.61 | 1468.27 | 12313  
2.3.1 |  | 1494.29 | 999.39 | 6918  
  

Populating font family aliases took 122 ms. Replace uses of missing font
family "Times" with one that exists to avoid this cost.  

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities.cxs" includeMaps true

> hide #!5 models

> hide #2.3.1 models

> show #2.3.1 models

> select add #2.3.1

6918 atoms, 1 residue, 1 model selected  

> surface (#2.3.1 & sel)

> hide #!2.3.1 models

> show #!2.3.1 models

> select add #2.3.2

35164 atoms, 2 residues, 3 models selected  

> select add #2.3.3

47553 atoms, 3 residues, 4 models selected  

> select add #2.3.4

59866 atoms, 4 residues, 5 models selected  

> surface (#2.3.2-4#!2.3.1 & sel)

> color select grey

Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero',
'byidentity', 'bymodel', 'bynucleotide', 'bypolymer', 'fromatoms',
'fromcartoons', 'fromribbons', or 'random' or a keyword  

> color (#!2.3.1-4 & sel) dark gray

> lighting soft

> color (#!2.3.1-4 & sel) gray

> color (#!2.3.1-4 & sel) light gray

> select clear

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> transparency (#!2.3.1-4 & sel) 70

> select clear

> hide #!2.3 models

> show #!2.3 models

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> surface hidePatches (#!2.3.1-4 & sel)

> select subtract #2.3

4 models selected  

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> surface style #2 mesh

> surface (#!2.3.1-4 & sel)

> select clear

> view #!2.3.1 @ zoom 0.75

moved plane near -31.986295190227267 [-0.46229887 0.78134191 -0.41926673]  
moved plane far -31.986295190227267 [-0.46229887 0.78134191 -0.41926673]  

> surface #2.3

> transparency #2.3 50

> ~surface #2.3

> surface #!2.3.1

"Nearby" atom/residue distance not valid  

> view #!2.3.4 @ zoom 0.75

moved plane near -33.64334166106904 [-0.46229887 0.78134191 -0.41926673]  
moved plane far -33.64334166106904 [-0.46229887 0.78134191 -0.41926673]  

> ~surface #2.3

> surface #!2.3.4

"Nearby" atom/residue distance not valid  

> view #!2.3.3 @ zoom 0.75

moved plane near -33.36188669542727 [-0.46229887 0.78134191 -0.41926673]  
moved plane far -33.36188669542727 [-0.46229887 0.78134191 -0.41926673]  

> ~surface #2.3

> surface #!2.3.3

"Nearby" atom/residue distance not valid  

> view #!2.3.2 @ zoom 0.75

moved plane near -48.447547217889394 [-0.46229887 0.78134191 -0.41926673]  
moved plane far -48.447547217889394 [-0.46229887 0.78134191 -0.41926673]  

> ~surface #2.3

> surface #!2.3.2

"Nearby" atom/residue distance not valid  

> hide #!2 models

> show #!4 models

> hide #!4 models

> show #!5 models

> kvfinder #5 volumeCutoff 200 gridSpacing 0.4 showTool true

3 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.2 |  | 4986.36 | 2060.36 | 23085  
5.2.3 |  | 2590.7 | 1552.12 | 11994  
5.2.1 |  | 2270.38 | 1111.95 | 10511  
  

> view #5.2.3 @ zoom 0.75

moved plane near -33.635657188096346 [-0.51053134 0.85310922 -0.10752879]  
moved plane far -33.635657188096346 [-0.51053134 0.85310922 -0.10752879]  

> surface #5.2

> transparency #5.2 50

> ~surface #5.2

> surface #5.2.3

"Nearby" atom/residue distance not valid  

> show #!2 models

> hide #!2.3.1 models

> hide #!2.3.2 models

> hide #!2.3.3 models

> hide #!2.3.4 models

> show #!2.3.4 models

> hide #!5.2 models

> hide #!5.2.1 models

> hide #!5.2.2 models

> hide #!5.2.3 models

> show #!5.2.3 models

> select add #2.3.4

12313 atoms, 1 residue, 1 model selected  

> surface style #2.3.4 mesh

> surface (#!2.3.4 & sel)

> select clear

> hide #!2.3.4 models

> show #!2.3.4 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5 models

> show #!5 models

> hide #!2,5#!2.3.4#!5.2.3 cartoons

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.3 models

> show #!5.2.3 models

> view #!2.3.4 @ zoom 0.75

moved plane near -25.439866408414925 [ 0.55579184 0.45617374 -0.69498271]  
moved plane far -25.439866408414925 [ 0.55579184 0.45617374 -0.69498271]  

> ~surface #2.3

> surface #!2.3.4

> select #!2 & (#!2.3.4 @ show #!2 & (#!2.3.4 : hide sel atoms

> hide #!5 models

> undo

[Repeated 1 time(s)]

> select clear

> select add #5

52776 atoms, 7321 bonds, 7 pseudobonds, 899 residues, 6 models selected  

> hide sel & #!5#!5.2.3 atoms

> undo

> hide #!2 & (#!2.3.4 : show #!2 & (#!2.3.4 : select all

119880 atoms, 14700 bonds, 18 pseudobonds, 1801 residues, 18 models selected  

> hide sel & #!2,5#!2.3.4#!5.2.3 atoms

> select clear

> hide #!2.3.4 models

> show #!2.3.4 models

> surface style #2.3.4#5.2.3 solid

> select add #2.2

7 pseudobonds, 1 model selected  
No visible atoms, bonds, or surfaces selected  

> show #!5.2.1 models

> show #!5.2.2 models

> hide #!5.2.2 models

> hide #!5.2.1 models

> show #!2.3.1 models

> show #!2.3.2 models

> show #!2.3.3 models

> select subtract #2.2

Nothing selected  

> select add #2.2

7 pseudobonds, 1 model selected  
No visible atoms, bonds, or surfaces selected  

> hide #!2 & (#!2.3.4 : ~select #!2 & (#!2.3.4 @ select add #2

67104 atoms, 7379 bonds, 11 pseudobonds, 902 residues, 8 models selected  

> select clear

> select add #2.2

7 pseudobonds, 1 model selected  

> select subtract #2.2

Nothing selected  

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> surface (#!2.3.1-4 & sel)

> select clear

> select add #2.2

7 pseudobonds, 1 model selected  
No visible Surface models selected  

> select clear

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> surface style #2 solid

> select clear

> ui tool show "Side View"

> show #!5.2.1 models

> show #!5.2.2 models

> select add #5.2

45590 atoms, 3 residues, 4 models selected  

> color (#!5.2.1-3 & sel) light sea green

> surface style #5 solid

> surface (#!5.2.1-3 & sel)

> select clear

> select add #2

67104 atoms, 7379 bonds, 11 pseudobonds, 902 residues, 8 models selected  

> select add #5

119880 atoms, 14700 bonds, 18 pseudobonds, 1801 residues, 18 models selected  

> show sel cartoons

> transparency 70 target c

> select clear

> select ADP

Nothing selected  

> show atoms

> undo

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show sel atoms

> select add #5.2

45615 atoms, 28 bonds, 4 residues, 5 models selected  

> transparency (#!2#!5.2.1-3 & sel) 60

> select clear

> select ::name="ADP"

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

> show sel atoms

> select clear

> select ::name="MG"

2 atoms, 2 residues, 2 models selected  

> show sel atoms

> select ::name="PO4"

10 atoms, 8 bonds, 2 residues, 2 models selected  

> show sel atoms

> select clear

> hide #5.2.3.1 models

> hide #5.2.2.1 models

> show #5.2.2.1 models

> show #5.2.3.1 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities.cxs" includeMaps true

> hide #!5 models

> select add #2.3.4

12313 atoms, 1 residue, 1 model selected  

> select #!2 & (#!2.3.4 @ surface sel

> select clear

> select add #2

67104 atoms, 7379 bonds, 11 pseudobonds, 902 residues, 8 models selected  

> select subtract #2.3

7238 atoms, 7379 bonds, 11 pseudobonds, 898 residues, 8 models selected  

> select subtract #2.2

7238 atoms, 7379 bonds, 4 pseudobonds, 898 residues, 3 models selected  

> select subtract #2.1

7238 atoms, 7379 bonds, 898 residues, 2 models selected  

> select subtract #2.4

1112 atoms, 1126 bonds, 138 residues, 2 models selected  

> undo

[Repeated 1 time(s)]

> surface hidePatches (#!2 & sel)

> select clear

> select add #2.3.4

12313 atoms, 1 residue, 1 model selected  

> select clear

> select add #2.3.4

12313 atoms, 1 residue, 1 model selected  

> select subtract #2.3.4

1 model selected  

> surface #2

> undo

[Repeated 1 time(s)]

> select add #2

67104 atoms, 7379 bonds, 11 pseudobonds, 902 residues, 8 models selected  

> surface hidePatches (#!2#!2.3.1-4 & sel)

> select clear

> select add #2.3

59866 atoms, 4 residues, 5 models selected  

> surface (#!2.3.1-4 & sel)

> select clear

> color #2.3.1 white

> color #2.3.2 white

> color #2.3.3 white

> color #2.3.4 white

> select add #2.3.4

12313 atoms, 1 residue, 1 model selected  

> show #!2 & (#!2.3.4 : ~select #!2 & (#!2.3.4 @ select #!2 & (#!2.3.4 @ selection name Afi_cavity_2A

Unknown command: selection name Afi_cavity_2A  

> name frozen Afi_cavity_2A sel

> surface (#!2 & sel)

> color (#!2 & sel) lime

> hide #!2.3.4 models

> transparency (#!2 & sel) 0

> undo

> surface hidePatches (#!2 & sel)

> select clear

> selectAfi_cavity_2A sel

Unknown command: selectAfi_cavity_2A sel  

> select Afi_cavity_2A sel

Expected a keyword  

> select name Afi_cavity_2A sel

Expected an objects specifier or a keyword  

> select Afi_cavity_2A

6152 atoms, 58 bonds, 762 residues, 1 model selected  

> undo

[Repeated 3 time(s)]

> hide sel atoms

> undo

> select clear

> hide #!2#!2.3.1-4 atoms

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show sel atoms

> select clear

> hide #!2 & (#!2.3.4 : ~select #!2 & (#!2.3.4 @ select #!2 & (#!2.3.4 @ surface (#!2 & sel)

> ui tool show "Color Actions"

> color sel lime target s

> hide #!2.3.4 models

> transparency (#!2 & sel) 60

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show sel atoms

> show #!2 & (#!2.3.4 : ~select #!2 & (#!2.3.4 @ select #!2 & (#!2.3.4 @ select name Afi_cavity_3A sel

Expected an objects specifier or a keyword  

> name frozen Afi_cavity_3A sel

> hide sel atoms

[Repeated 1 time(s)]

> hide #5.1 models

> show #5.1 models

> hide #5.1 models

> hide #!5 models

> show #5.1 models

> hide #!5 models

> surface hidePatches (#!2 & sel)

> select clear

> hide #!2#!2.3.1-3 atoms

> show #!2.3.4 models

> select ADP Afi PO4 MG

Expected a keyword  

> select ADP AFI PO4 MG

Expected a keyword  

> show #!2#!2.3.1-4 atoms

> undo

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show sel atoms

> select add #2.3.1.1

6943 atoms, 28 bonds, 2 residues, 2 models selected  

> select subtract #2.3.1

25 atoms, 28 bonds, 1 residue, 2 models selected  

> select add #2.3.1.1

6943 atoms, 28 bonds, 2 residues, 2 models selected  

> select subtract #2.3.1

25 atoms, 28 bonds, 1 residue, 2 models selected  

> select add #2.3

59891 atoms, 28 bonds, 5 residues, 6 models selected  

> color (#!2#!2.3.1-4 & sel) light gray

> view v1

Expected an objects specifier or a view name or a keyword  

> view face'

Expected an objects specifier or a view name or a keyword  

> view face

> ui tool show "Color Actions"

> color sel deep sky blue target s

> color sel dark turquoise target s

> color sel turquoise target s

> ui tool show "Color Actions"

> color sel pale turquoise target s

> color sel powder blue target s

> lighting soft

> select clear

> show #!5 models

> select add #5.2

45590 atoms, 3 residues, 4 models selected  

> select clear

> select add #5.2

45590 atoms, 3 residues, 4 models selected  

> ui tool show "Color Actions"

> color sel burly wood target s

> hide #!2 models

> select clear

> hide #!2.3 models

> show #!2.3 models

> transparency 90 target c

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!5.2 models

> show #!5.2 models

> hide cartoons

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!5 models

> hide #!5.2 models

> show #!5.2 models

> transparency #2,5 50

> color #5.2.1 white

> color #5.2.2 white

> undo

[Repeated 1 time(s)]

> select add #5.2.3

11994 atoms, 1 residue, 1 model selected  

> select subtract #5.2.3.1

1 model selected  

> color #5.2.3 white

> undo

> color #5.2.3 white

[Repeated 1 time(s)]

> color #5.2.2 white

> color #5.2.1 white

> hide #!5.2.3 models

> hide #!5.2.2 models

> hide #!5.2.1 models

> select add #5.2.1.1

10511 atoms, 1 residue, 1 model selected  

> select subtract #5.2.1

1 model selected  

> color #5.2.1 #ff9300ff

> undo

> show #!5.2.2 models

> show #!5.2.3 models

> hide #5.2.1.1 models

> hide #5.2.2.1 models

> hide #!5.2.3 models

> show #!5.2.3 models

> show #5.2.2.1 models

> show #5.2.1.1 models

> hide #!5.2.1 models

> hide #!5 models

> hide #5.1 models

> hide #2.5 models

> hide #2.4 models

> hide #2.3.4.1 models

> hide #!2.3.4 models

> hide #2.3.3.1 models

> hide #!2.3.3 models

> hide #2.3.2.1 models

> hide #!2.3.2 models

> hide #2.3.1.1 models

> hide #!2.3.1 models

> hide #!2.3 models

> hide #2.2 models

> hide #2.1 models

> hide #!2 models

> hide #!5.2 models

> show #!5.2 models

> show #!5.2.1 models

> color #5.2.3 white

> select add #5.2.3.1

11994 atoms, 1 residue, 1 model selected  

> color #5.2.3 white

> select subtract #5.2.3

1 model selected  

> select add #5.2.3.1

11994 atoms, 1 residue, 1 model selected  

> select add #5.2.2.1

35079 atoms, 2 residues, 3 models selected  

> select add #5.2.1.1

45590 atoms, 3 residues, 5 models selected  

> ui tool show "Color Actions"

> color sel burly wood target s

> transparency (#!5.2.1-3 & sel) 50

> color #5.2 white models

> ui tool show "Color Actions"

> undo

> show #!2.3 models

> show #!2.3.1 models

> show #2.3.1.1 models

> show #!2.3.2 models

> show #2.3.2.1 models

> show #!2.3.3 models

> show #2.3.3.1 models

> show #!2.3.4 models

> show #2.3.4.1 models

> hide #!2.3.4 models

> hide #!2.3.3 models

> hide #!2.3.2 models

> show #!2.3.2 models

> hide #2.3.4.1 models

> show #2.3.4.1 models

> hide #!2.3.4 models

> show #!2.3.4 models

> show #!2.3.3 models

> select clear

> hide #!5.2 models

> show #!5.2 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> show #!2.3 models

> hide #!5 models

> show #!5 models

> hide #!5 models

> show #!5 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try1.cxs" includeMaps true

> close #2.3

> close #5.2

> show cartoons

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> ui tool show "Color Actions"

> color sel gold target acpf

> select #5/A:600

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

> select clear

> ui tool show "Find Cavities"

> kvfinder #2

41 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.9 |  | 1786.54 | 1073.11 | 8271  
2.3.22 |  | 785.16 | 608.08 | 3635  
2.3.30 |  | 775.66 | 681.79 | 3591  
2.3.7 |  | 397.44 | 436.87 | 1840  
2.3.36 |  | 183.82 | 156.24 | 851  
2.3.12 |  | 174.53 | 148.25 | 808  
2.3.28 |  | 163.08 | 189.82 | 755  
2.3.34 |  | 136.08 | 130.64 | 630  
2.3.1 |  | 101.09 | 145.24 | 468  
2.3.18 |  | 95.9 | 94.02 | 444  
2.3.23 |  | 85.75 | 97.55 | 397  
2.3.26 |  | 81.22 | 86.01 | 376  
2.3.16 |  | 70.63 | 99.11 | 327  
2.3.33 |  | 66.1 | 68.33 | 306  
2.3.6 |  | 63.72 | 89.41 | 295  
2.3.10 |  | 55.73 | 54.1 | 258  
2.3.41 |  | 54.22 | 73.03 | 251  
2.3.4 |  | 51.84 | 86.87 | 240  
2.3.29 |  | 42.98 | 62.89 | 199  
2.3.31 |  | 41.9 | 70.62 | 194  
2.3.8 |  | 36.94 | 55.59 | 171  
2.3.3 |  | 36.5 | 55.31 | 169  
2.3.25 |  | 35.86 | 43.72 | 166  
2.3.19 |  | 31.97 | 51.23 | 148  
2.3.5 |  | 30.02 | 46.65 | 139  
2.3.24 |  | 28.94 | 45.17 | 134  
2.3.39 |  | 18.79 | 31.24 | 87  
2.3.35 |  | 16.85 | 32.3 | 78  
2.3.14 |  | 16.42 | 25.42 | 76  
2.3.20 |  | 16.42 | 27.53 | 76  
2.3.21 |  | 16.42 | 37.01 | 76  
2.3.37 |  | 16.42 | 25.04 | 76  
2.3.11 |  | 12.96 | 25.63 | 60  
2.3.2 |  | 12.31 | 29.54 | 57  
2.3.15 |  | 12.31 | 29.54 | 57  
2.3.17 |  | 12.31 | 29.54 | 57  
2.3.32 |  | 11.23 | 19.91 | 52  
2.3.27 |  | 11.02 | 19.4 | 51  
2.3.40 |  | 10.58 | 18.15 | 49  
2.3.13 |  | 9.94 | 22.16 | 46  
2.3.38 |  | 5.18 | 11.13 | 24  
  

> select add #2.3

25985 atoms, 41 residues, 42 models selected  

> ui tool show "Color Actions"

> color sel turquoise target s

[Repeated 1 time(s)]

> surface (#2.3.1-41 & sel)

> ui tool show "Color Actions"

> color sel pale turquoise target s

> select clear

> ui tool show "Find Cavities"

> kvfinder #5

54 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.27 |  | 1534.46 | 959.48 | 7104  
5.2.41 |  | 742.82 | 713.53 | 3439  
5.2.3 |  | 645.19 | 483.15 | 2987  
5.2.12 |  | 176.26 | 153.88 | 816  
5.2.34 |  | 168.48 | 186.14 | 780  
5.2.22 |  | 158.98 | 141.19 | 736  
5.2.26 |  | 131.11 | 128.4 | 607  
5.2.11 |  | 130.9 | 126.29 | 606  
5.2.4 |  | 93.1 | 103.81 | 431  
5.2.49 |  | 87.05 | 83.92 | 403  
5.2.53 |  | 86.18 | 101.89 | 399  
5.2.35 |  | 85.75 | 87.91 | 397  
5.2.6 |  | 74.52 | 97.44 | 345  
5.2.43 |  | 71.93 | 79.78 | 333  
5.2.36 |  | 67.39 | 80.18 | 312  
5.2.16 |  | 60.26 | 66.9 | 279  
5.2.42 |  | 56.38 | 79.46 | 261  
5.2.17 |  | 53.35 | 71.67 | 247  
5.2.51 |  | 52.06 | 65.77 | 241  
5.2.13 |  | 47.52 | 68.08 | 220  
5.2.44 |  | 45.58 | 61.52 | 211  
5.2.45 |  | 42.12 | 69.87 | 195  
5.2.15 |  | 41.47 | 55.43 | 192  
5.2.25 |  | 39.31 | 78.6 | 182  
5.2.39 |  | 38.66 | 40.23 | 179  
5.2.2 |  | 36.07 | 46.55 | 167  
5.2.46 |  | 35.42 | 69.38 | 164  
5.2.54 |  | 32.83 | 53.18 | 152  
5.2.32 |  | 31.97 | 49.73 | 148  
5.2.33 |  | 31.54 | 47.62 | 146  
5.2.21 |  | 29.16 | 35.73 | 135  
5.2.5 |  | 27.65 | 34.76 | 128  
5.2.9 |  | 25.49 | 33.52 | 118  
5.2.19 |  | 21.17 | 42.37 | 98  
5.2.8 |  | 17.28 | 27.61 | 80  
5.2.24 |  | 16.85 | 32.3 | 78  
5.2.50 |  | 14.69 | 25.48 | 68  
5.2.1 |  | 12.31 | 19.21 | 57  
5.2.28 |  | 12.31 | 29.54 | 57  
5.2.29 |  | 12.31 | 29.54 | 57  
5.2.30 |  | 12.31 | 29.54 | 57  
5.2.31 |  | 12.31 | 29.54 | 57  
5.2.37 |  | 12.31 | 29.54 | 57  
5.2.38 |  | 12.31 | 29.54 | 57  
5.2.48 |  | 12.31 | 29.54 | 57  
5.2.52 |  | 12.31 | 29.54 | 57  
5.2.7 |  | 11.45 | 14.98 | 53  
5.2.20 |  | 11.23 | 25.38 | 52  
5.2.14 |  | 8.64 | 15.27 | 40  
5.2.18 |  | 8.21 | 15.63 | 38  
5.2.40 |  | 7.13 | 13.22 | 33  
5.2.47 |  | 6.7 | 15.73 | 31  
5.2.10 |  | 5.83 | 13.67 | 27  
5.2.23 |  | 5.62 | 9.46 | 26  
  

> select add #5.2

24197 atoms, 54 residues, 55 models selected  

> undo

[Repeated 1 time(s)]

> select clear

> hide #!2.3 models

> show #!2.3 models

> select add #2.3

25985 atoms, 41 residues, 42 models selected  

> surface (#!2.3.1-41 & sel)

> select clear

> select add #5.2

24197 atoms, 54 residues, 55 models selected  

> surface (#5.2.1-54 & sel)

> ui tool show "Color Actions"

> color sel burly wood target s

> select clear

> hide #!5.2 models

> show #!5.2 models

> hide #!5.2 models

> show #!5.2 models

> hide #!5.2 models

> show #!5.2 models

> move #5 x -1 100

Missing or invalid "axis" argument: Axis argument requires 2 atoms, got 31383
atoms  

> move x -1 100 models #5

> move x -1 10 models #5

[Repeated 1 time(s)]

> turn y -1 360 models #2 center#2 model#5 center#5

Expected a keyword  

> turn y -1 360 models #2 center #2 models #5 center #5

Repeated keyword argument "models"  

> turn y -1 360 models #2 center #2

> turn y -1 360 models #5 center #5

> transparency #2.3#5.2#!2,5 0

> transparency 90 target c

> transparency 100 target c

> transparency 90 target c

> move x 1 10 models #5

> movie record

> turn y -1 360 models #2 center #2

> turn y -1 360 models #5 center #5

> wait 360

> encode movie cavities_trial2.mp4

Unknown command: encode movie cavities_trial2.mp4  

> movie encode cavities_trial2.mp4

Movie saved to cavities_trial2.mp4  
  

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try2.cxs" includeMaps true

> ui tool show "Side View"

> transparency 0 target c

> select add #5.2

24197 atoms, 54 residues, 55 models selected  

> ui tool show "Color Actions"

> color sel thistle target s

> select clear

> dssp

> cartoon style width 1.5

> ui tool show Matchmaker

> matchmaker #!2 to #5

Specify a single 'to' model only  

> ui tool show "Render/Select by Attribute"

> ui tool show Matchmaker

> matchmaker #!2 to #5

Specify a single 'to' model only  

> hide #!5.2 models

> hide #!2.3 models

> ui tool show Matchmaker

> matchmaker #!2 to #5

Specify a single 'to' model only  

> select ::name="ADP"

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

> show sel atoms

> select clear

> show #!2.3 models

> show #!5.2 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try2.cxs" includeMaps true

> movie record

> turn y -1 360 models #2 center #2

> turn y -1 360 models #5 center #5

> wait 360

> movie encode cavities_trial2.mp4

Movie saved to cavities_trial2.mp4  
  

> close #2.3

> close #5.2

> kvfinder

41 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.9 |  | 1786.54 | 1073.11 | 8271  
2.3.22 |  | 785.16 | 608.08 | 3635  
2.3.30 |  | 775.66 | 681.79 | 3591  
2.3.7 |  | 397.44 | 436.87 | 1840  
2.3.36 |  | 183.82 | 156.24 | 851  
2.3.12 |  | 174.53 | 148.25 | 808  
2.3.28 |  | 163.08 | 189.82 | 755  
2.3.34 |  | 136.08 | 130.64 | 630  
2.3.1 |  | 101.09 | 145.24 | 468  
2.3.18 |  | 95.9 | 94.02 | 444  
2.3.23 |  | 85.75 | 97.55 | 397  
2.3.26 |  | 81.22 | 86.01 | 376  
2.3.16 |  | 70.63 | 99.11 | 327  
2.3.33 |  | 66.1 | 68.33 | 306  
2.3.6 |  | 63.72 | 89.41 | 295  
2.3.10 |  | 55.73 | 54.1 | 258  
2.3.41 |  | 54.22 | 73.03 | 251  
2.3.4 |  | 51.84 | 86.87 | 240  
2.3.29 |  | 42.98 | 62.89 | 199  
2.3.31 |  | 41.9 | 70.62 | 194  
2.3.8 |  | 36.94 | 55.59 | 171  
2.3.3 |  | 36.5 | 55.31 | 169  
2.3.25 |  | 35.86 | 43.72 | 166  
2.3.19 |  | 31.97 | 51.23 | 148  
2.3.5 |  | 30.02 | 46.65 | 139  
2.3.24 |  | 28.94 | 45.17 | 134  
2.3.39 |  | 18.79 | 31.24 | 87  
2.3.35 |  | 16.85 | 32.3 | 78  
2.3.14 |  | 16.42 | 25.42 | 76  
2.3.20 |  | 16.42 | 27.53 | 76  
2.3.21 |  | 16.42 | 37.01 | 76  
2.3.37 |  | 16.42 | 25.04 | 76  
2.3.11 |  | 12.96 | 25.63 | 60  
2.3.2 |  | 12.31 | 29.54 | 57  
2.3.15 |  | 12.31 | 29.54 | 57  
2.3.17 |  | 12.31 | 29.54 | 57  
2.3.32 |  | 11.23 | 19.91 | 52  
2.3.27 |  | 11.02 | 19.4 | 51  
2.3.40 |  | 10.58 | 18.15 | 49  
2.3.13 |  | 9.94 | 22.16 | 46  
2.3.38 |  | 5.18 | 11.13 | 24  
  
54 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.27 |  | 1534.46 | 959.48 | 7104  
5.2.41 |  | 742.82 | 713.53 | 3439  
5.2.3 |  | 645.19 | 483.15 | 2987  
5.2.12 |  | 176.26 | 153.88 | 816  
5.2.34 |  | 168.48 | 186.14 | 780  
5.2.22 |  | 158.98 | 141.19 | 736  
5.2.26 |  | 131.11 | 128.4 | 607  
5.2.11 |  | 130.9 | 126.29 | 606  
5.2.4 |  | 93.1 | 103.81 | 431  
5.2.49 |  | 87.05 | 83.92 | 403  
5.2.53 |  | 86.18 | 101.89 | 399  
5.2.35 |  | 85.75 | 87.91 | 397  
5.2.6 |  | 74.52 | 97.44 | 345  
5.2.43 |  | 71.93 | 79.78 | 333  
5.2.36 |  | 67.39 | 80.18 | 312  
5.2.16 |  | 60.26 | 66.9 | 279  
5.2.42 |  | 56.38 | 79.46 | 261  
5.2.17 |  | 53.35 | 71.67 | 247  
5.2.51 |  | 52.06 | 65.77 | 241  
5.2.13 |  | 47.52 | 68.08 | 220  
5.2.44 |  | 45.58 | 61.52 | 211  
5.2.45 |  | 42.12 | 69.87 | 195  
5.2.15 |  | 41.47 | 55.43 | 192  
5.2.25 |  | 39.31 | 78.6 | 182  
5.2.39 |  | 38.66 | 40.23 | 179  
5.2.2 |  | 36.07 | 46.55 | 167  
5.2.46 |  | 35.42 | 69.38 | 164  
5.2.54 |  | 32.83 | 53.18 | 152  
5.2.32 |  | 31.97 | 49.73 | 148  
5.2.33 |  | 31.54 | 47.62 | 146  
5.2.21 |  | 29.16 | 35.73 | 135  
5.2.5 |  | 27.65 | 34.76 | 128  
5.2.9 |  | 25.49 | 33.52 | 118  
5.2.19 |  | 21.17 | 42.37 | 98  
5.2.8 |  | 17.28 | 27.61 | 80  
5.2.24 |  | 16.85 | 32.3 | 78  
5.2.50 |  | 14.69 | 25.48 | 68  
5.2.1 |  | 12.31 | 19.21 | 57  
5.2.28 |  | 12.31 | 29.54 | 57  
5.2.29 |  | 12.31 | 29.54 | 57  
5.2.30 |  | 12.31 | 29.54 | 57  
5.2.31 |  | 12.31 | 29.54 | 57  
5.2.37 |  | 12.31 | 29.54 | 57  
5.2.38 |  | 12.31 | 29.54 | 57  
5.2.48 |  | 12.31 | 29.54 | 57  
5.2.52 |  | 12.31 | 29.54 | 57  
5.2.7 |  | 11.45 | 14.98 | 53  
5.2.20 |  | 11.23 | 25.38 | 52  
5.2.14 |  | 8.64 | 15.27 | 40  
5.2.18 |  | 8.21 | 15.63 | 38  
5.2.40 |  | 7.13 | 13.22 | 33  
5.2.47 |  | 6.7 | 15.73 | 31  
5.2.10 |  | 5.83 | 13.67 | 27  
5.2.23 |  | 5.62 | 9.46 | 26  
  

> close #2.3

> close #5.2

> kvfinder #2 volumeCutoff 100 gridSpacing 0.4 showTool truekvfinder

Invalid "showTool" argument: Expected true or false (or 1 or 0)  

> kvfinder #2 volumeCutoff 100 gridSpacing 0.4 showTool true

8 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.2 |  | 6101.14 | 2353.33 | 28246  
2.3.4 |  | 2676.02 | 1346.16 | 12389  
2.3.6 |  | 2659.61 | 1468.27 | 12313  
2.3.1 |  | 1494.29 | 999.39 | 6918  
2.3.3 |  | 628.34 | 346.36 | 2909  
2.3.8 |  | 624.24 | 337.45 | 2890  
2.3.5 |  | 602.42 | 424.14 | 2789  
2.3.7 |  | 444.74 | 271.69 | 2059  
  

> close #2.3

> kvfinder #2 volumeCutoff 50 gridSpacing 0.4 showTool true

21 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.7 |  | 6101.14 | 2353.33 | 28246  
2.3.12 |  | 2676.02 | 1346.16 | 12389  
2.3.17 |  | 2659.61 | 1468.27 | 12313  
2.3.5 |  | 1494.29 | 999.39 | 6918  
2.3.9 |  | 628.34 | 346.36 | 2909  
2.3.20 |  | 624.24 | 337.45 | 2890  
2.3.15 |  | 602.42 | 424.14 | 2789  
2.3.19 |  | 444.74 | 271.69 | 2059  
2.3.1 |  | 318.38 | 279.11 | 1474  
2.3.11 |  | 308.02 | 193.38 | 1426  
2.3.13 |  | 288.36 | 215.33 | 1335  
2.3.14 |  | 287.5 | 202.46 | 1331  
2.3.2 |  | 275.62 | 242.26 | 1276  
2.3.10 |  | 245.16 | 205.35 | 1135  
2.3.18 |  | 230.69 | 152.37 | 1068  
2.3.4 |  | 211.68 | 187.13 | 980  
2.3.3 |  | 198.72 | 194.45 | 920  
2.3.21 |  | 186.84 | 153.83 | 865  
2.3.8 |  | 184.25 | 122.54 | 853  
2.3.6 |  | 180.79 | 148.41 | 837  
2.3.16 |  | 170.86 | 146.72 | 791  
  

> kvfinder #5 volumeCutoff 50 gridSpacing 0.4 showTool true

21 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.11 |  | 4986.36 | 2060.36 | 23085  
5.2.16 |  | 2590.7 | 1552.12 | 11994  
5.2.2 |  | 2270.38 | 1111.95 | 10511  
5.2.13 |  | 647.35 | 448.38 | 2997  
5.2.5 |  | 625.1 | 343.43 | 2894  
5.2.10 |  | 534.17 | 291.91 | 2473  
5.2.12 |  | 444.96 | 282.3 | 2060  
5.2.4 |  | 435.67 | 286.33 | 2017  
5.2.1 |  | 354.24 | 246.77 | 1640  
5.2.19 |  | 353.38 | 234.26 | 1636  
5.2.3 |  | 279.72 | 226.2 | 1295  
5.2.18 |  | 279.72 | 189.61 | 1295  
5.2.21 |  | 272.38 | 204.64 | 1261  
5.2.14 |  | 266.54 | 172.53 | 1234  
5.2.15 |  | 240.41 | 178.67 | 1113  
5.2.9 |  | 232.63 | 226.41 | 1077  
5.2.17 |  | 220.97 | 178.51 | 1023  
5.2.7 |  | 206.06 | 147.66 | 954  
5.2.8 |  | 206.06 | 163.21 | 954  
5.2.20 |  | 178.63 | 156.35 | 827  
5.2.6 |  | 174.53 | 154.92 | 808  
  

> select add #2.3

84804 atoms, 21 residues, 22 models selected  

> ui tool show "Color Actions"

> color sel pale turquoise target s

> select clear

> ui tool show "Color Actions"

> surface #2.3#5.2#!2,5

> undo

> surface hidePatches (#2.3.1-21 & sel)

[Repeated 1 time(s)]

> select clear

> surface hidePatches #2.3-5#5.2-4#!2,5

> select add #5.2

73148 atoms, 21 residues, 22 models selected  

> surface (#5.2.1-21 & sel)

> ui tool show "Color Actions"

> color sel burly wood target s

> color sel thistle target s

> select clear

> select add #2.3

84804 atoms, 21 residues, 22 models selected  

> surface (#2.3.1-21 & sel)

> ui tool show "Color Actions"

> color sel pale turquoise target s

> select clear

> hide #!2.3 models

> select add #2.4

6126 atoms, 760 residues, 1 model selected  

> select subtract #2.4

1 model selected  

> show #!2.3 models

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try3.cxs" includeMaps true

——— End of log from Wed Apr 2 12:52:32 2025 ———

opened ChimeraX session  

> select #2.3.7/cavity:1@Z7995

1 atom, 1 residue, 1 model selected  

> select clear

> view #!2.3.7 @ zoom 0.75

moved plane near -47.18135583686975 [-0.3870066 0.79477412 -0.46750399]  
moved plane far -47.18135583686975 [-0.3870066 0.79477412 -0.46750399]  

> surface #2.3

> transparency #2.3 50

> ~surface #2.3

> surface #!2.3.7

"Nearby" atom/residue distance not valid  

> close #1

> close #4

> close #2.3

> close #2.4

> close #2.5

> close #5.2

> close #5.3

> close #5.4

> ui tool show "Side View"

> ui tool show Matchmaker

> matchmaker #!2 to #5

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 20241107-HsS1_real_space_refined_010.pdb, chain A (#5) with
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb, chain A
(#2), sequence alignment score = 3889.1  
RMSD between 758 pruned atom pairs is 0.461 angstroms; (across all 758 pairs:
0.461)  
  

> move #2 x 100

Missing or invalid "axis" argument: Axis argument requires 2 atoms, got 7238
atoms  

> move x 100 models #2

> move x 10 models #2

> ui mousemode right distance

> select clear

> select add #5/A:561

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

> select add #5/A:43

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

> ui mousemode right distance

> select clear

> undo

> ui tool show Matchmaker

> matchmaker #!2 to #5

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 20241107-HsS1_real_space_refined_010.pdb, chain A (#5) with
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb, chain A
(#2), sequence alignment score = 3889.1  
RMSD between 758 pruned atom pairs is 0.461 angstroms; (across all 758 pairs:
0.461)  
  

> select clear

> hide #!5 models

> kvfinder #2 volumeCutoff 100 gridSpacing 0.4 showTool true

8 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.3.2 |  | 6101.14 | 2353.33 | 28246  
2.3.4 |  | 2676.02 | 1346.16 | 12389  
2.3.6 |  | 2659.61 | 1468.27 | 12313  
2.3.1 |  | 1494.29 | 999.39 | 6918  
2.3.3 |  | 628.34 | 346.36 | 2909  
2.3.8 |  | 624.24 | 337.45 | 2890  
2.3.5 |  | 602.42 | 424.14 | 2789  
2.3.7 |  | 444.74 | 271.69 | 2059  
  

> kvfinder #2 removalDistance 5 volumeCutoff 100 gridSpacing 0.4 showTool true

5 cavities found for Hswt-S1_Afi20241204_J143-isolde-
coot-0_real_space_refined_043.pdb #!2  
Hswt-S1_Afi20241204_J143-isolde-coot-0_real_space_refined_043.pdb Cavities  
---  
ID |  | Volume | Area | Points  
2.4.2 |  | 1554.77 | 721.21 | 7198  
2.4.5 |  | 1277.86 | 623.53 | 5916  
2.4.3 |  | 780.62 | 510.46 | 3614  
2.4.1 |  | 592.92 | 348.7 | 2745  
2.4.4 |  | 452.95 | 318.72 | 2097  
  

> color #2.3 #00fdffff models

> color #2.4 #00f900ff models

> select add #2.3

70513 atoms, 8 residues, 9 models selected  

> select add #2.4

92083 atoms, 13 residues, 15 models selected  

> surface (#2.3.1-8#2.4.1-5 & sel)

> hide #!2.3 models

> show #!2.3 models

> hide #!2.3 models

> hide #!2.4 models

> show #!2.3 models

> select clear

> select #2.3.2/cavity:1@Z14003

1 atom, 1 residue, 1 model selected  

> select #2.3.2/cavity:1@Z14008

1 atom, 1 residue, 1 model selected  

> select clear

> select add #2.3.2

28246 atoms, 1 residue, 1 model selected  

> ui tool show "Color Actions"

> color sel lime green

> color sel pale turquoise

> view #!2.3.2 @ zoom 0.75

moved plane near -45.43006955524033 [-0.54400353 0.69673527 -0.4675683 ]  
moved plane far -45.43006955524033 [-0.54400353 0.69673527 -0.4675683 ]  

> surface #2.3

> transparency #2.3 50

> ~surface #2.3

> surface #!2.3.2

"Nearby" atom/residue distance not valid  

> surface (#!2.3.2 & sel)

> select clear

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ surface sel

> select clear

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ surface (#!2 & sel)

> hide #!2.3.2 models

> show #!2.3.2 models

> hide #!2.3.2 models

> show #!2.3.2 models

> hide #2.5 models

> show #2.5 models

> hide #2.6 models

> show #2.6 models

> select clear

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ surface (#!2 & sel)

> hide #2.6 models

> show #2.6 models

> hide #2.5 models

> show #2.5 models

> hide #!2.3.2 models

> show #!2.3.2 models

> hide #!2.3.2 models

> select clear

> select add #2

99321 atoms, 7379 bonds, 11 pseudobonds, 911 residues, 18 models selected  

> surface (#!2#!2.3.1,3-8 & sel)

> ui tool show "Side View"

> surface hidePatches (#!2#!2.3.1,3-8 & sel)

> select clear

> select add #2

99321 atoms, 7379 bonds, 11 pseudobonds, 911 residues, 18 models selected  

> surface hidePatches (#!2#!2.3.1,3-8 & sel)

> surface (#!2#!2.3.1,3-8 & sel)

> surface hidePatches (#!2#!2.3.1,3-8 & sel)

> select clear

> show #!2.3.2 models

> hide #2.5 models

> hide #2.6 models

> show #2.5 models

> show #2.6 models

> select add #2.5

6126 atoms, 760 residues, 1 model selected  

> select add #2.6

7177 atoms, 891 residues, 2 models selected  

> surface (#!2 & sel)

> select clear

> hide #!2.3.2 models

> show #!2.3.2 models

> surface hidePatches #2.3,5-6#!2

> select add #2.3.2

28246 atoms, 1 residue, 1 model selected  

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ surface (#!2 & sel)

> select clear

> color #2.3.2 #ff9300ff

> hide #!2.3.2 models

> hide #!2 models

> kvfinder #5 removalDistance 5 volumeCutoff 100 gridSpacing 0.4 showTool true

4 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.4 |  | 1217.81 | 579.31 | 5638  
5.2.3 |  | 1162.73 | 653.96 | 5383  
5.2.1 |  | 933.77 | 575.52 | 4323  
5.2.2 |  | 515.38 | 344.89 | 2386  
  

> show #!2 models

> hide #!2 models

> hide #!2.3 models

> hide #!2.3.1 models

> hide #2.5 models

> hide #2.6 models

> show #!5 models

> close #5.2

> kvfinder #5 volumeCutoff 100 gridSpacing 0.4 showTool true

10 cavities found for 20241107-HsS1_real_space_refined_010.pdb #5  
20241107-HsS1_real_space_refined_010.pdb Cavities  
---  
ID |  | Volume | Area | Points  
5.2.6 |  | 4986.36 | 2060.36 | 23085  
5.2.9 |  | 2590.7 | 1552.12 | 11994  
5.2.2 |  | 2270.38 | 1111.95 | 10511  
5.2.8 |  | 647.35 | 448.38 | 2997  
5.2.4 |  | 625.1 | 343.43 | 2894  
5.2.5 |  | 534.17 | 291.91 | 2473  
5.2.7 |  | 444.96 | 282.3 | 2060  
5.2.3 |  | 435.67 | 286.33 | 2017  
5.2.1 |  | 354.24 | 246.77 | 1640  
5.2.10 |  | 353.38 | 234.26 | 1636  
  

> view #5.2.6 @ zoom 0.75

moved plane near -52.54646125574768 [-0.4159806 0.65439321 -0.63145045]  
moved plane far -52.54646125574768 [-0.4159806 0.65439321 -0.63145045]  

> surface #5.2

> transparency #5.2 50

> ~surface #5.2

> surface #5.2.6

"Nearby" atom/residue distance not valid  

> hide #!5.2.6 models

> show #!5.2.6 models

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ select clear

> ~select #!2 & (#!2.3.2 @ select #!2 & (#!2.3.2 @ ~select #!2 & (#!2.3.2 @ ~select #!5 & (#!5.2.6 @ select #!2 & (#!2.3.2 @ select #!5 & (#!5.2.6 @ ~select #!2 & (#!2.3.2 @ ~select #!5 & (#!5.2.6 @ surface #5.2#!5

> ui tool show "Side View"

> surface hidePatches #5.2-4#!5

> select #!2 & (#!2.3.2 @ select #!5 & (#!5.2.6 @ surface (#!5 & sel)

> select clear

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!5 models

> show #!5 models

> hide #!5 models

> hide #!2 models

> show #!2 models

> show #2.5 models

> show #2.6 models

> select add #5.2.6

23085 atoms, 1 residue, 1 model selected  

> select subtract #5.2.6

1 model selected  

> hide #!5.2.6 models

> show #!5.2.6 models

> hide #!5 models

> show #!2.3 models

> show #!2.3.1 models

> show #!2.3.2 models

> hide #!2 models

> show #!5 models

> hide #5 show #

Expected a collection of one of 'atoms', 'bonds', 'cartoons', 'models',
'pbonds', 'pseudobonds', 'ribbons', or 'surfaces' or a keyword  

> hide #!5 models

> show #!2 models

> show #!5 models

> ui mousemode right translate

> move x 110 models #5

> move x 110 models #2

> move x -10 models #2

> hide #5.4 models

> hide #5.3 models

> show #5.3 models

> show #5.4 models

> hide #2.6 models

> hide #!5.2.7 models

> show #!5.2.7 models

> hide #!5.2.3 models

> show #!5.2.3 models

> hide #!5.2.10 models

> show #!5.2.10 models

> hide #!5.2.10 models

> hide #!5.2.6 models

> hide #!2.3.2 models

> hide #!2.3.1 models

> select apoELC

1040 atoms, 1053 bonds, 3 pseudobonds, 130 residues, 2 models selected  

> hide sel cartoons

> select /B

2091 atoms, 2118 bonds, 6 pseudobonds, 261 residues, 4 models selected  

> hide sel cartoons

> show #!2.3.2 models

> show #!5.2.6 models

> show #2.6 models

> select clear

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try5_back cavity.cxs"
> includeMaps true

> close #2.4

> save "/Users/Work/OneDrive - INSTITUT CURIE/Cardiac myosin/Manuscript - Hum-
> Bt-HMM-Afi/Afi-paper_figures/Cavities/Cavities_try5_back cavity.cxs"
> includeMaps true

> hide #5.4 models

> hide #5.3 models

> hide #!2 models

> select add #5.2.9

11994 atoms, 1 residue, 1 model selected  

> surface (#!5.2.9 & sel)

> ui tool show "Color Actions"

> color sel pale turquoise

> view #!5.2.9 @ zoom 0.75

moved plane near -46.779385474026974 [-0.20535304 0.96217664 -0.17901479]  
moved plane far -46.779385474026974 [-0.20535304 0.96217664 -0.17901479]  

> ~surface #5.2

> surface #!5.2.9

> select #!5 & (#!5.2.9 @ surface (#!5 & sel)

> hide #!5.2.6 models

> show #!5.2.6 models

> hide #!5.2.9 models

> show #!5.2.9 models

> hide #!5.2.9 models

> transparency (#!5 & sel) 80

> transparency (#!5 & sel) 0

> select ::name="274"

25 atoms, 28 bonds, 1 residue, 1 model selected  

> show #!5#!5.2.1-8 atoms

> hide #!5#!5.2.1-8 atoms

> show #!5.2.9 models

> show #!2 models

> hide #!5 models

> show #2.1 models

> hide #2.1 models

> show #2.2 models

> hide #2.2 models

> ui tool show "Side View"

> view #2

> view #5

Error processing trigger "setting changed":  
No displayed objects specified.  

> select clear

> select add #2.3.6

12313 atoms, 1 residue, 1 model selected  

> surface (#!2.3.6 & sel)

> ~select #!2 & (#!2.3.2 @ ~select #!5 & (#!5.2.9 @ select #!2 & (#!2.3.2 @ select #!5 & (#!5.2.9 @ ~select #!2 & (#!2.3.2 @ ~select #!5 & (#!5.2.9 @ select #!2 & (#!2.3.2 @ select #!5 & (#!5.2.9 @ ~select #!2 & (#!2.3.2 @ ~select #!5 & (#!5.2.9 @ select #!2 & (#!2.3.2 @ select #!5 & (#!5.2.9 @ surface #2.5-6#2.3.2-8#!2#!2.3

> surface hidePatches #2.5-6#2.3.2-8#!2#!2.3

> surface #2.5-6#2.3.2-8#!2#!2.3

> surface hidePatches #2.5-6#2.3.2-8#!2#!2.3

> select add #2.3.6

12694 atoms, 358 bonds, 71 residues, 3 models selected  

> surface (#!2.3.6 & sel)

> ui tool show "Color Actions"

> color sel pale turquoise

> select clear

> ~surface #2.3

> surface #!2.3.6

> select #!2 & (#!2.3.6 @ ~surface #2.3

> surface #!2.3.4

> select #!2 & (#!2.3.4 @ ~surface #2.3

> surface #!2.3.6

> select #!2 & (#!2.3.6 @ surface (#!2 & sel)

> select clear

> show #!5 models

> ~select #!2 & (#!2.3.6 @ ~select #!5 & (#!5.2.9 @ select #!2 & (#!2.3.6 @ select #!5 & (#!5.2.9 @ surface (#!5 & sel)

> ui tool show "Color Actions"

> color sel thistle

> color sel lavender

> color sel thistle


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

Log:
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
UCSF ChimeraX version: 1.9rc202411150349 (2024-11-15)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  




OpenGL version: 4.1 Metal - 89.3
OpenGL renderer: Apple M1
OpenGL vendor: Apple

Python: 3.11.4
Locale: UTF-8
Qt version: PyQt6 6.7.1, Qt 6.7.1
Qt runtime version: 6.7.3
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Air
      Model Identifier: MacBookAir10,1
      Model Number: MGND3LL/A
      Chip: Apple M1
      Total Number of Cores: 8 (4 performance and 4 efficiency)
      Memory: 8 GB
      System Firmware Version: 11881.81.4
      OS Loader Version: 11881.81.4

Software:

    System Software Overview:

      System Version: macOS 15.3.2 (24D81)
      Kernel Version: Darwin 24.3.0
      Time since boot: 6 days, 4 hours, 38 minutes

Graphics/Displays:

    Apple M1:

      Chipset Model: Apple M1
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 7
      Vendor: Apple (0x106b)
      Metal Support: Metal 3
      Displays:
        Color LCD:
          Display Type: Built-In Retina LCD
          Resolution: 2560 x 1600 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: 2.4.1
    auditwheel: 6.1.0
    autocommand: 2.2.2
    babel: 2.16.0
    backports.tarfile: 1.2.0
    beautifulsoup4: 4.12.3
    blockdiag: 3.0.0
    blosc2: 2.7.1
    build: 1.2.1
    certifi: 2023.11.17
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.0
    ChimeraX-AddCharge: 1.5.17
    ChimeraX-AddH: 2.2.6
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.5
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.16.1
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.58.7
    ChimeraX-AtomicLibrary: 14.1.11
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.4.7
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.4.0
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.4
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.3
    ChimeraX-Clipper: 0.23.0
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.6
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.9rc202411150349
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.4
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2.6
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.3
    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
    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-ISOLDE: 1.8.dev0
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.2.1
    ChimeraX-Label: 1.1.11
    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: 2.1.6
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.7.2
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.14.2
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.17
    ChimeraX-ModelPanel: 1.5
    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
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.6
    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: 1.1.2
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.1
    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: 2.0.2
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.3.0
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.14
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.0
    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: 1.18.1
    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
    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: 1.41
    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: 1.1.4
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.3.1
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.10
    debugpy: 1.8.8
    decorator: 5.1.1
    docutils: 0.21.2
    executing: 2.1.0
    filelock: 3.15.4
    fonttools: 4.55.0
    funcparserlib: 2.0.0a0
    glfw: 2.7.0
    grako: 3.16.5
    h5py: 3.12.1
    html2text: 2024.2.26
    idna: 3.10
    ihm: 1.3
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    importlib_metadata: 8.0.0
    importlib_resources: 6.4.0
    inflect: 7.3.1
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.5
    jaraco.context: 5.3.0
    jaraco.functools: 4.0.1
    jaraco.text: 3.12.1
    jedi: 0.19.1
    Jinja2: 3.1.4
    jupyter_client: 8.6.2
    jupyter_core: 5.7.2
    jupyterlab_widgets: 3.0.13
    kiwisolver: 1.4.7
    line_profiler: 4.1.3
    lxml: 5.2.2
    lz4: 4.3.3
    MarkupSafe: 3.0.2
    matplotlib: 3.10.1
    matplotlib: 3.9.2
    matplotlib-inline: 0.1.7
    more-itertools: 10.3.0
    msgpack: 1.0.8
    narwhals: 1.33.0
    ndindex: 1.9.2
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.10.1
    numpy: 2.2.4
    numpy: 1.26.4
    openvr: 1.26.701
    ordered-set: 4.1.0
    packaging: 23.2
    packaging: 24.1
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pillow: 10.4.0
    pip: 24.2
    pkginfo: 1.11.1
    platformdirs: 4.3.6
    platformdirs: 4.2.2
    plotly: 6.0.1
    prompt_toolkit: 3.0.48
    psutil: 6.0.0
    ptyprocess: 0.7.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.31
    Pygments: 2.18.0
    pyKVFinder: 0.7.3
    pynmrstar: 3.3.4
    pynrrd: 1.0.0
    PyOpenGL: 3.1.7
    PyOpenGL-accelerate: 3.1.7
    pyopenxr: 1.0.3401
    pyparsing: 3.2.0
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.7.1
    PyQt6-Qt6: 6.7.3
    PyQt6-WebEngine-commercial: 6.7.0
    PyQt6-WebEngine-Qt6: 6.7.3
    PyQt6-WebEngineSubwheel-Qt6: 6.7.3
    PyQt6_sip: 13.8.0
    python-dateutil: 2.9.0.post0
    pytz: 2024.2
    pyzmq: 26.2.0
    qtconsole: 5.5.2
    QtPy: 2.4.2
    qtshim: 1.0
    RandomWords: 0.4.0
    requests: 2.32.3
    scipy: 1.14.0
    setuptools: 72.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.6
    Sphinx: 8.0.2
    sphinx-autodoc-typehints: 2.2.3
    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: 0.6.3
    tables: 3.10.1
    tcia_utils: 1.5.1
    tifffile: 2024.7.24
    tinyarray: 1.2.4
    toml: 0.10.2
    tomli: 2.0.1
    tornado: 6.4.1
    traitlets: 5.14.3
    typeguard: 4.3.0
    typing_extensions: 4.12.2
    typing_extensions: 4.12.2
    tzdata: 2024.2
    urllib3: 2.2.3
    wcwidth: 0.2.13
    webcolors: 24.6.0
    wheel: 0.43.0
    wheel: 0.43.0
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.13
    zipp: 3.19.2

Change History (2)

comment:1 by Eric Pettersen, 7 months ago

Component: UnassignedThird Party
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionRegular PDB file opened in MD Viewer

comment:2 by Eric Pettersen, 7 months ago

Resolution: duplicate
Status: acceptedclosed
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