Opened 8 months ago
Closed 8 months ago
#17172 closed defect (duplicate)
Crash on Mac waking from sleep
| Reported by: | Owned by: | Tom Goddard | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Window Toolkit | 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-x86_64-i386-64bit
ChimeraX Version: 1.8 (2024-06-10 23:15:52 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 0x00007ff8481e7b00 (most recent call first):
File "/Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 315 in event_loop
File "/Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1003 in init
File "/Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1166 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.surface._surface, lxml._elementpath, lxml.etree, chimerax.map._map, charset_normalizer.md, PIL._imaging, matplotlib._c_internal_utils, matplotlib._path, kiwisolver._cext, matplotlib._image, chimerax.pdb_lib._load_libs, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.pdb._pdbio, PIL._imagingmath, psutil._psutil_osx, psutil._psutil_posix, chimerax.alignment_algs._sw, chimerax.dssp._dssp, chimerax.alignment_algs._nw, PIL._webp, chimerax.atom_search.ast, chimerax.chem_group._chem_group, lz4._version, lz4.frame._frame, msgpack._cmsgpack, chimerax.core._serialize (total: 65)
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{
"uptime" : 240000,
"procRole" : "Foreground",
"version" : 2,
"userID" : 501,
"deployVersion" : 210,
"modelCode" : "MacBookPro16,1",
"coalitionID" : 1003,
"osVersion" : {
"train" : "macOS 15.3.2",
"build" : "24D81",
"releaseType" : "User"
},
"captureTime" : "2025-03-24 09:41:52.6629 +0100",
"codeSigningMonitor" : 0,
"incident" : "A085D66B-232F-4CF6-9DDA-1889DCAAB909",
"pid" : 9415,
"cpuType" : "X86-64",
"roots_installed" : 0,
"bug_type" : "309",
"procLaunch" : "2025-03-23 11:35:14.0950 +0100",
"procStartAbsTime" : 194046510541388,
"procExitAbsTime" : 241616368391841,
"procName" : "ChimeraX",
"procPath" : "\/Applications\/ChimeraX-1.8.app\/Contents\/MacOS\/ChimeraX",
"bundleInfo" : {"CFBundleShortVersionString":"1.8.0","CFBundleVersion":"1.8.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
"storeInfo" : {"deviceIdentifierForVendor":"C4027B15-248B-5659-BACC-6FB29543A4B7","thirdParty":true},
"parentProc" : "launchd",
"parentPid" : 1,
"coalitionName" : "edu.ucsf.cgl.ChimeraX",
"crashReporterKey" : "8D528D7E-5C72-169F-357F-E09EC31F9564",
"codeSigningID" : "edu.ucsf.cgl.ChimeraX",
"codeSigningTeamID" : "LWV8X224YF",
"codeSigningFlags" : 570491649,
"codeSigningValidationCategory" : 6,
"codeSigningTrustLevel" : 4294967295,
"bootSessionUUID" : "ECAC3F3E-CD7E-4414-A068-42C10232CC05",
"wakeTime" : 14,
"bridgeVersion" : {"build":"22P3060","train":"9.3"},
"sleepWakeUUID" : "BAD323D9-2941-45B6-94F8-A43071712230",
"sip" : "enabled",
"vmRegionInfo" : "0 is not in any region. Bytes before following region: 4390133760\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n UNUSED SPACE AT START\n---> \n __TEXT 105ac2000-105ac6000 [ 16K] r-x\/r-x SM=COW \/Applications\/ChimeraX-1.8.app\/Contents\/MacOS\/ChimeraX",
"exception" : {"codes":"0x0000000000000001, 0x0000000000000000","rawCodes":[1,0],"type":"EXC_BAD_ACCESS","signal":"SIGSEGV","subtype":"KERN_INVALID_ADDRESS at 0x0000000000000000"},
"termination" : {"flags":0,"code":11,"namespace":"SIGNAL","indicator":"Segmentation fault: 11","byProc":"ChimeraX","byPid":9415},
"ktriageinfo" : "VM - (arg = 0x3) mach_vm_allocate_kernel failed within call to vm_map_enter\nVM - (arg = 0x3) mach_vm_allocate_kernel failed within call to vm_map_enter\nVM - (arg = 0x3) mach_vm_allocate_kernel failed within call to vm_map_enter\nVM - (arg = 0x3) mach_vm_allocate_kernel failed within call to vm_map_enter\nVM - (arg = 0x3) mach_vm_allocate_kernel failed within call to vm_map_enter\n",
"vmregioninfo" : "0 is not in any region. Bytes before following region: 4390133760\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n UNUSED SPACE AT START\n---> \n __TEXT 105ac2000-105ac6000 [ 16K] r-x\/r-x SM=COW \/Applications\/ChimeraX-1.8.app\/Contents\/MacOS\/ChimeraX",
"extMods" : {"caller":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"system":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"targeted":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"warnings":0},
"faultingThread" : 0,
"threads" : 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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/PIL\/.dylibs\/libwebpdemux.2.dylib",
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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/PIL\/.dylibs\/libsharpyuv.0.dylib",
"name" : "libsharpyuv.0.dylib"
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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/atom_search\/ast.cpython-311-darwin.so",
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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/chem_group\/_chem_group.cpython-311-darwin.so",
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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/core\/_serialize.cpython-311-darwin.so",
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"path" : "\/Applications\/ChimeraX-1.8.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/msgpack\/_cmsgpack.cpython-311-darwin.so",
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===== Log before crash start =====
Startup Messages
---
note | available bundle cache has not been initialized yet
UCSF ChimeraX version: 1.8 (2024-06-10)
© 2016-2024 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open 1imp
Summary of feedback from opening 1imp fetched from pdb
---
note | Fetching compressed mmCIF 1imp from http://files.rcsb.org/download/1imp.cif
1imp title:
Colicin E9 immunity protein IM9, NMR, 21 structures [more info...]
Chain information for 1imp
---
Chain | Description | UniProt
1.1/A 1.2/A 1.3/A 1.4/A 1.5/A 1.6/A 1.7/A 1.8/A 1.9/A 1.10/A 1.11/A 1.12/A 1.13/A 1.14/A 1.15/A 1.16/A 1.17/A 1.18/A 1.19/A 1.20/A 1.21/A | IM9 | IMM9_ECOLI 1-86
> hide #1.1 models
> show #1.1 models
> hide models
> show #1.1 models
> open 1fsj
Summary of feedback from opening 1fsj fetched from pdb
---
note | Fetching compressed mmCIF 1fsj from http://files.rcsb.org/download/1fsj.cif
1fsj title:
Crystal structure of the E9 DNAse domain [more info...]
Chain information for 1fsj #2
---
Chain | Description | UniProt
B C D E | COLICIN E9 | CEA9_ECOLI 2-134 202-334 402-434 602-734
Non-standard residues in 1fsj #2
---
PO4 — phosphate ion
ZN — zinc ion
1fsj mmCIF Assemblies
---
1| author_defined_assembly
2| author_defined_assembly
3| author_defined_assembly
4| author_defined_assembly
> hide #!1 models
Drag select of 49 atoms, 132 residues, 4 pseudobonds, 43 bonds
> hide #2 cartoons
> show sel cartoons
Drag select of 60 atoms, 4 pseudobonds, 55 bonds
> hide sel atoms
Drag select of 141 atoms, 8 pseudobonds, 127 bonds
> hide sel atoms
> select clear
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/IFhnh_Manuscript/maps_and_models/NTS_cleaved/halfcleaved_HNH_center_main_model_refined2.pdb"
Chain information for halfcleaved_HNH_center_main_model_refined2.pdb #3
---
Chain | Description
Aa | No description available
Ba | No description available
Ca | No description available
DA | No description available
Da | No description available
Db | No description available
Dc | No description available
Dd | No description available
De | No description available
Df | No description available
EA | No description available
FA | No description available
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/IFhnh_Manuscript/maps_and_models/NTS_cleaved/halfcleaved_HNH_center_main_map_2p4Å.mrc"
Opened halfcleaved_HNH_center_main_map_2p4Å.mrc as #4, grid size 420,420,420,
pixel 0.725, shown at level 0.0319, step 2, values float32
> volume #4 level 0.07
> volume #4 step 1
> hide #!4 models
> style stick
Changed 56061 atom styles
> color #3/DA light gray
> color #3/EA dim gray
> color #3/FA dark red
> color #3/Ca rebecca purple
> color #3/Ba forest green
> color #3/Da,Db,Dc,Dd,De,Df khaki
> color #3/Aa steel blue
> color #3/Aa:232-350 dark turquoise
> hide #3 atoms
> show #3 cartoons
Drag select of 49 atoms, 132 residues, 4 pseudobonds, 43 bonds
> ui mousemode right "rotate selected models"
> view matrix models #2,1,0,0,82.662,0,1,0,181.25,0,0,1,114.9
> view matrix models
> #2,1,0.0013443,-0.0025868,85.9,-0.0013444,1,-6.0428e-05,181.66,0.0025868,6.3905e-05,1,96.743
> mmaker sel to #3/Aa:230-350
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 halfcleaved_HNH_center_main_model_refined2.pdb, chain Aa (#3) with
1fsj, chain E (#2), sequence alignment score = 97
RMSD between 11 pruned atom pairs is 1.284 angstroms; (across all 97 pairs:
16.295)
> color #2 yellow
> color #2 byhetero
> hide #!3 models
> select subtract #2/E:700
1046 atoms, 43 bonds, 4 pseudobonds, 135 residues, 2 models selected
> select subtract #2/E:701
1038 atoms, 39 bonds, 4 pseudobonds, 134 residues, 2 models selected
> select subtract #2/E:702
1028 atoms, 32 bonds, 3 pseudobonds, 133 residues, 2 models selected
> select subtract #2/E:703
1018 atoms, 25 bonds, 3 pseudobonds, 132 residues, 2 models selected
> select subtract #2/E:719
1010 atoms, 25 bonds, 3 pseudobonds, 131 residues, 2 models selected
> select subtract #2/E:720
999 atoms, 25 bonds, 3 pseudobonds, 130 residues, 2 models selected
> select subtract #2/E:721
992 atoms, 25 bonds, 3 pseudobonds, 129 residues, 2 models selected
> select subtract #2/E:722
985 atoms, 25 bonds, 3 pseudobonds, 128 residues, 2 models selected
> select clear
> select add #2/E:700
9 atoms, 8 bonds, 1 residue, 1 model selected
> select add #2/E:701
17 atoms, 15 bonds, 2 residues, 1 model selected
> select add #2/E:702
27 atoms, 25 bonds, 3 residues, 1 model selected
> select add #2/E:703
37 atoms, 35 bonds, 4 residues, 1 model selected
> select add #2/E:719
45 atoms, 43 bonds, 5 residues, 1 model selected
> select add #2/E:720
56 atoms, 53 bonds, 6 residues, 1 model selected
> select add #2/E:721
63 atoms, 59 bonds, 7 residues, 1 model selected
> select add #2/E:722
70 atoms, 65 bonds, 8 residues, 1 model selected
> hide #!2 models
> show #!3 models
> mmaker sel to #3/Aa:300-325
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 halfcleaved_HNH_center_main_model_refined2.pdb, chain Aa (#3) with
1fsj, chain E (#2), sequence alignment score = 33.3
RMSD between 6 pruned atom pairs is 0.986 angstroms; (across all 8 pairs:
2.082)
> show #!2 models
> view matrix models
> #2,0.97297,-0.22873,-0.031935,103.66,0.22967,0.94372,0.23802,167.46,-0.024305,-0.23892,0.97073,110.17
> view matrix models
> #2,0.97551,-0.19874,-0.094297,106.33,0.21196,0.96388,0.16128,171.49,0.058839,-0.17731,0.98239,106.64
> view matrix models
> #2,0.97749,-0.14562,0.15266,94.724,0.17631,0.96123,-0.21202,189.82,-0.11586,0.23416,0.96527,111.65
> select clear
> select #2/E:702
10 atoms, 10 bonds, 1 residue, 1 model selected
> view matrix models
> #2,0.98567,-0.047376,0.16189,94.269,0.055707,0.99733,-0.047316,185.39,-0.15921,0.055656,0.98567,112.54
> select #2/E:700
9 atoms, 8 bonds, 1 residue, 1 model selected
> select add #2/E:701
17 atoms, 15 bonds, 2 residues, 1 model selected
> select add #2/E:702
27 atoms, 25 bonds, 3 residues, 1 model selected
> select add #2/E:703
37 atoms, 35 bonds, 4 residues, 1 model selected
> select add #2/E:704
45 atoms, 42 bonds, 5 residues, 1 model selected
> select add #2/E:706
52 atoms, 49 bonds, 6 residues, 1 model selected
> select add #2/E:707
60 atoms, 56 bonds, 7 residues, 1 model selected
> select add #2/E:708
66 atoms, 61 bonds, 8 residues, 1 model selected
> select add #2/E:709
75 atoms, 69 bonds, 9 residues, 1 model selected
> select add #2/E:710
79 atoms, 72 bonds, 10 residues, 1 model selected
> mmaker sel to #3/Aa:300-314
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 halfcleaved_HNH_center_main_model_refined2.pdb, chain Aa (#3) with
1fsj, chain E (#2), sequence alignment score = 46.3
RMSD between 10 pruned atom pairs is 0.499 angstroms; (across all 10 pairs:
0.499)
> show #!4 models
> hide #!4 models
> show #!4 models
> hide #!4 models
> select #3/Aa:280
11 atoms, 10 bonds, 1 residue, 1 model selected
> show #3/Aa:305,280,328,304
> select #3/Aa:332
7 atoms, 6 bonds, 1 residue, 1 model selected
> show sel atoms
> show #!4 models
> transparency 50
> hide #!4 models
> hide #!3 models
> hide #!2 models
> select clear
> show #!3 models
> show #!2 models
> combine #2
> hide #!2 models
> hide #!3 models
> show #5 cartoons
> select #5/C:273
7 atoms, 7 bonds, 1 residue, 1 model selected
> select up
72 atoms, 72 bonds, 10 residues, 1 model selected
> select up
1047 atoms, 1071 bonds, 132 residues, 1 model selected
> delete sel
> select #5/D:407
9 atoms, 8 bonds, 1 residue, 1 model selected
> select add #5/B:6
17 atoms, 15 bonds, 2 residues, 1 model selected
> select up
86 atoms, 84 bonds, 10 residues, 1 model selected
> select up
2111 atoms, 2159 bonds, 266 residues, 1 model selected
> delete sel
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Structure/1fsj_E9_nuclease_HNH_like.pdb" models #5
> select #5/E:904@ZN
1 atom, 1 residue, 1 model selected
> select up
3 atoms, 1 bond, 2 residues, 1 model selected
> select up
6 atoms, 4 bonds, 2 residues, 1 model selected
> select #5
1388 atoms, 1087 bonds, 7 pseudobonds, 457 residues, 2 models selected
> select subtract #5/E:804@P
1387 atoms, 1083 bonds, 7 pseudobonds, 457 residues, 2 models selected
> select subtract #5/E:804@O2
1386 atoms, 1083 bonds, 7 pseudobonds, 457 residues, 2 models selected
> select subtract #5/E:804@O3
1385 atoms, 1083 bonds, 6 pseudobonds, 457 residues, 2 models selected
> select subtract #5/E:804@O1
1384 atoms, 1083 bonds, 6 pseudobonds, 457 residues, 2 models selected
> select subtract #5/E:804@O4
1383 atoms, 1083 bonds, 6 pseudobonds, 456 residues, 2 models selected
> select subtract #5/E:904@ZN
1382 atoms, 1083 bonds, 3 pseudobonds, 455 residues, 2 models selected
> delete sel
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Structure/zn_phosphate_from_1fsj.pdb" models #5
> hide #!5 models
> show #!3 models
> hide #!3 models
> show #!4 models
> hide #!4 models
> show #!2 models
> hide #!2 models
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/IFhnh_Manuscript/maps_and_models/NTS_cleaved/halfcleaved_HNH_center_main_model_refined_with_water.pdb"
Chain information for halfcleaved_HNH_center_main_model_refined_with_water.pdb
#6
---
Chain | Description
Aa | No description available
Ba | No description available
Ca | No description available
DA | No description available
Da | No description available
Db | No description available
Dc | No description available
Dd | No description available
De | No description available
Df | No description available
EA | No description available
FA | No description available
> style stick
Changed 80248 atom styles
> hide #6 atoms
> show #6 cartoons
> show #6/B atoms
> show #6/D atoms
> show #6/C atoms
> show #6/A atoms
> color #6/DA light gray
> color #6/EA dim gray
> color #6/FA dark red
> color #6/Ca rebecca purple
> color #6/Ba forest green
> color #6/Da,Db,Dc,Dd,De,Df khaki
> color #6/Aa steel blue
> color #6/Aa:232-350 dark turquoise
> color #6 byhetero
> show #6/Aa:305,280,328
> show #6/Aa:304,280,328
> show #!5 models
> hide #!5 models
> show #!2 models
> select #6/Aa:303
7 atoms, 6 bonds, 1 residue, 1 model selected
> show #!3 models
> hide #!3 models
> show #!4 models
> volume #4 level 0.09
> hide #!2 models
> show #!2 models
> hide #!4 models
> select #6/Aa:332
7 atoms, 6 bonds, 1 residue, 1 model selected
> show sel atoms
> lighting soft
> lighting simple
> lighting full
> lighting soft
> lighting simple
> lighting soft
> lighting simple
> select #6/Aa:302
9 atoms, 8 bonds, 1 residue, 1 model selected
> select add #2/E:700
18 atoms, 16 bonds, 2 residues, 2 models selected
> show sel atoms
> select #2/E:723
7 atoms, 6 bonds, 1 residue, 1 model selected
> select add #6/Aa:324
13 atoms, 11 bonds, 2 residues, 2 models selected
> show sel atoms
> open 1v14
Summary of feedback from opening 1v14 fetched from pdb
---
note | Fetching compressed mmCIF 1v14 from http://files.rcsb.org/download/1v14.cif
1v14 title:
Crystal Structure of the Colicin E9, mutant His103Ala, in complex with Mg+2
and dsDNA (resolution 2.9A) [more info...]
Chain information for 1v14 #7
---
Chain | Description | UniProt
A B C D | COLICIN E9 | CEA9_ECOLI 2-134
E F G H I J K L | 5'-D(*GP*CP*GP*AP*TP*CP*GP*CP)-3' |
Non-standard residues in 1v14 #7
---
MG — magnesium ion
1v14 mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> hide #!2 models
> hide #!6 models
> view
> select add #7
5341 atoms, 5524 bonds, 73 pseudobonds, 623 residues, 5 models selected
> select clear
> select add #7
5328 atoms, 5513 bonds, 73 pseudobonds, 621 residues, 3 models selected
> hide sel atoms
> show sel cartoons
> select clear
> select add #7/G:8
19 atoms, 20 bonds, 1 residue, 1 model selected
> select add #7/H:12
40 atoms, 43 bonds, 2 residues, 1 model selected
> select add #7/J:11
62 atoms, 67 bonds, 3 residues, 1 model selected
> select add #7/I:8
81 atoms, 87 bonds, 4 residues, 1 model selected
> select add #7/C:80
87 atoms, 92 bonds, 5 residues, 1 model selected
> select add #7/B:123
94 atoms, 98 bonds, 6 residues, 1 model selected
> select add #7/E:5
114 atoms, 119 bonds, 7 residues, 1 model selected
> select add #7/F:12
135 atoms, 142 bonds, 8 residues, 1 model selected
> select add #7/A:53
146 atoms, 153 bonds, 9 residues, 1 model selected
> select up
1143 atoms, 1247 bonds, 77 residues, 1 model selected
> select up
3979 atoms, 4147 bonds, 438 residues, 1 model selected
> hide sel cartoons
> select clear
> select #7/D:100
9 atoms, 8 bonds, 1 residue, 1 model selected
> select add #7/D:101
17 atoms, 15 bonds, 2 residues, 1 model selected
> select add #7/D:102
27 atoms, 25 bonds, 3 residues, 1 model selected
> select add #7/D:103
32 atoms, 29 bonds, 4 residues, 1 model selected
> select add #7/D:104
40 atoms, 36 bonds, 5 residues, 1 model selected
> select add #7/D:105
49 atoms, 44 bonds, 6 residues, 1 model selected
> select add #7/D:106
56 atoms, 51 bonds, 7 residues, 1 model selected
> select add #7/D:107
64 atoms, 58 bonds, 8 residues, 1 model selected
> show #!6 models
> mmaker sel to #6/Aa:300-310
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 halfcleaved_HNH_center_main_model_refined_with_water.pdb, chain Aa
(#6) with 1v14, chain D (#7), sequence alignment score = 23.8
RMSD between 8 pruned atom pairs is 0.406 angstroms; (across all 8 pairs:
0.406)
> color #7 yellow
> color #7 byhetero
> select clear
> select #7/K:6
19 atoms, 20 bonds, 1 residue, 1 model selected
> show #!4 models
> hide #!4 models
> show #!4 models
> show sel atoms
> select #7/K:5
20 atoms, 21 bonds, 1 residue, 1 model selected
> show sel atoms
> view sel
> select #7/D:5
11 atoms, 10 bonds, 1 residue, 1 model selected
> hide #!4 models
> select #7/D:102
10 atoms, 10 bonds, 1 residue, 1 model selected
> select add #7/D:6
18 atoms, 17 bonds, 2 residues, 1 model selected
> select subtract #7/D:6
10 atoms, 10 bonds, 1 residue, 1 model selected
> select add #7/D:5
21 atoms, 20 bonds, 2 residues, 1 model selected
> select add #7/D:103
26 atoms, 24 bonds, 3 residues, 1 model selected
> select add #7/D:100
35 atoms, 32 bonds, 4 residues, 1 model selected
> select add #7/D:127
45 atoms, 42 bonds, 5 residues, 1 model selected
> show sel atoms
> style stick
Changed 85576 atom styles
> select add #7/K:4
66 atoms, 65 bonds, 6 residues, 1 model selected
> select #7/K:5
20 atoms, 21 bonds, 1 residue, 1 model selected
> select add #7/K:6
39 atoms, 41 bonds, 2 residues, 1 model selected
> hide sel cartoons
> select clear
> show #!4 models
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Structure/1v14_E9_nuclease_his103_mut_with_dsDNA.pdb" models #7
> hide #!4 models
> hide #!6 models
> hide #!7 models
> show #!7 models
> show #7 cartoons
> view
> select #7/H:12
21 atoms, 23 bonds, 1 residue, 1 model selected
> select add #7/G:8
40 atoms, 43 bonds, 2 residues, 1 model selected
> select add #7/F:13
60 atoms, 64 bonds, 3 residues, 1 model selected
> select add #7/E:7
82 atoms, 88 bonds, 4 residues, 1 model selected
> select add #7/A:102
92 atoms, 98 bonds, 5 residues, 1 model selected
> select add #7/J:12
113 atoms, 121 bonds, 6 residues, 1 model selected
> select add #7/I:7
135 atoms, 145 bonds, 7 residues, 1 model selected
> select add #7/C:78
141 atoms, 150 bonds, 8 residues, 1 model selected
> select up
956 atoms, 1055 bonds, 56 residues, 1 model selected
> select up
2934 atoms, 3079 bonds, 306 residues, 1 model selected
> select up
2956 atoms, 3079 bonds, 328 residues, 1 model selected
> select up
5328 atoms, 5513 bonds, 621 residues, 1 model selected
> select down
2956 atoms, 3079 bonds, 328 residues, 1 model selected
> delete sel
> select #7/B:89
9 atoms, 8 bonds, 1 residue, 1 model selected
> select up
42 atoms, 42 bonds, 5 residues, 1 model selected
> select up
1045 atoms, 1068 bonds, 132 residues, 1 model selected
> delete sel
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Structure/1v14_E9_nuclease_his103_mut_with_dsDNA.pdb" models #7
> hide #!7 models
> open 1emv
Summary of feedback from opening 1emv fetched from pdb
---
note | Fetching compressed mmCIF 1emv from http://files.rcsb.org/download/1emv.cif
1emv title:
Crystal structure of colicin E9 DNAse domain with its cognate immunity protein
IM9 (1.7 angstroms) [more info...]
Chain information for 1emv #8
---
Chain | Description | UniProt
A | IMMUNITY PROTEIN IM9 | IMM9_ECOLI 1-86
B | COLICIN E9 | CEA9_ECOLI 2-134
Non-standard residues in 1emv #8
---
PO4 — phosphate ion
> view
> select #8/A:71
7 atoms, 6 bonds, 1 residue, 1 model selected
> select up
121 atoms, 123 bonds, 16 residues, 1 model selected
> select up
651 atoms, 664 bonds, 83 residues, 1 model selected
> delete sel
> mmaker #8/B:100-110 to #6/Aa:300-310
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 halfcleaved_HNH_center_main_model_refined_with_water.pdb, chain Aa
(#6) with 1emv, chain B (#8), sequence alignment score = 35.4
RMSD between 9 pruned atom pairs is 0.264 angstroms; (across all 9 pairs:
0.264)
> view
> show #!6 models
> hide #!6 models
> show #!6 models
> hide #8 models
> show #8 models
> hide #!6 models
> show #!6 models
> hide #!6 models
> show #!6 models
> hide #!6 models
> select #8/B:127
10 atoms, 10 bonds, 1 residue, 1 model selected
> show sel atoms
> show #!6 models
> hide #!6 models
> show #!6 models
> select #8/B:100
9 atoms, 8 bonds, 1 residue, 1 model selected
> show sel atoms
> hide #8 models
> hide #!6 models
> show #!5 models
> hide #!5 models
> show #!2 models
> show #!6 models
> select #6/Aa:303
7 atoms, 6 bonds, 1 residue, 1 model selected
> show sel atoms
> select #2/E:704
8 atoms, 7 bonds, 1 residue, 1 model selected
> select #6/Aa:306
8 atoms, 7 bonds, 1 residue, 1 model selected
> select #2/E:706
7 atoms, 7 bonds, 1 residue, 1 model selected
> select #6/Ba:128
7 atoms, 6 bonds, 1 residue, 1 model selected
> select clear
> hide #!2 models
> 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 #!2 models
> show #!4 models
> lighting simple
> lighting soft
> lighting simple
> hide #!4 models
> hide #!2 models
> hide #!6 models
> show #8 models
> set chain
Expected a keyword
> set chain #8/B A
Expected a keyword
> set chain #8/B to A
Expected a keyword
> set chain A #8/B
Expected a keyword
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/halfcleaved_HNH_center_main_model_refined2.pdb"
Chain information for halfcleaved_HNH_center_main_model_refined2.pdb #9
---
Chain | Description
A | No description available
B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
G | No description available
H | No description available
I | No description available
J | No description available
K | No description available
L | No description available
> color #9/L light gray
> color #9/K dim gray
> color #9/J dark red
> color #9/I rebecca purple
> color #9/B forest green
> color #9/C,D,E,F,G,H khaki
> color #9/A steel blue
> color #9/A:232-350 dark turquoise
> style stick
Changed 106889 atom styles
> hide #9 atoms
> show #9 cartoons
> hide #!9 models
> show #!3 models
> hide #!3 models
> show #!6 models
> hide #!6 models
> show #!9 models
> hide #!9 models
> show #!9 models
> hide #!9 models
> show #!9 models
> hide #8 models
> show #8 models
> hide #8 models
> show #8 models
> hide #8 models
> show #8 models
> show #9/M atoms
> show #9/N atoms
> hide #!9 models
> show #!9 models
> hide #8 models
> show #8 models
> hide #8 models
> hide #!9 models
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/halfcleaved_HNH_center_main_model_temp2.pdb"
Chain information for halfcleaved_HNH_center_main_model_temp2.pdb #10
---
Chain | Description
A | No description available
B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
G | No description available
H | No description available
I | No description available
J | No description available
K | No description available
L | No description available
> hide #10 atoms
> show #10 cartoons
> cartoon style nucleic xsection oval width 1.6 thickness 1.6
> color #10/L light gray
> color #10/K dim gray
> color #10/J dark red
> color #10/I rebecca purple
> color #10/B forest green
> color #10/C,D,E,F,G,H khaki
> color #10/A steel blue
> color #10/A:232-350 dark turquoise
> show #10/K atoms
> style stick
Changed 131055 atom styles
> show #10 & nucleic atoms
> select #10
24166 atoms, 24925 bonds, 3 pseudobonds, 2803 residues, 2 models selected
> nucleotides sel ladder
> select clear
> show #!4 models
> volume #4 level 0.06
> show #10/M,N,O atoms
> select clear
> select #10/K:4
4 atoms, 3 bonds, 1 residue, 1 model selected
> select add #10/K:3
25 atoms, 26 bonds, 2 residues, 1 model selected
> select add #10/K:2
45 atoms, 47 bonds, 3 residues, 1 model selected
> select add #10/K:1
54 atoms, 56 bonds, 4 residues, 1 model selected
> hide sel cartoons
> nucleotides sel atoms
> style nucleic & sel stick
Changed 54 atom styles
> select clear
> color zone #4 near #10 distance 10
> transparency 50
> volume #4 level 0.05
> cartoon style nucleic xsection oval width 1 thickness 1
> color #10/L light gray
> color #10/K dim gray
> color #10/J dark red
> color #10/I rebecca purple
> color #10/B forest green
> color #10/C,D,E,F,G,H khaki
> color #10/A steel blue
> color #10/A:232-350 dark turquoise
> color zone #4 near #10 distance 10
> hide #!10 models
> hide #!4 models
> show #!10 models
> select #10/M:1@MG
1 atom, 1 residue, 1 model selected
> color sel red
> select #10/O:1@O
1 atom, 1 residue, 1 model selected
> color sel blue
> select clear
> color zone #4 near #10 distance 10
> show #!4 models
> hide #!10 models
> color zone #4 near #10 distance 5
> volume #4 level 0.09
> lighting soft
> lighting full
> lighting soft
> color zone #4 near #10 distance 4
> color zone #4 near #10 distance 3
> volume #4 level 0.07
> surface zone #4 nearAtoms #10 distance 2.5
> surface zone #4 nearAtoms #10 distance 3
> select add #4
2 models selected
> ui tool show "Color Actions"
> color sel navajo white
> set bgColor white
> lighting simple
> transparency sel 50
> show #!10 models
> volume #4 level 0.05
> volume #4 level 0.09
> volume #4 level 0.08
> color #10 byhetero
> select clear
> select #10/K:1@N9
1 atom, 1 residue, 1 model selected
> select up
9 atoms, 9 bonds, 1 residue, 1 model selected
> select add #10/K:2@OP2
10 atoms, 9 bonds, 2 residues, 1 model selected
> select up
29 atoms, 31 bonds, 2 residues, 1 model selected
> select down
10 atoms, 9 bonds, 2 residues, 1 model selected
> select add #10/K:2@OP1
11 atoms, 12 bonds, 2 residues, 1 model selected
> select add #10/K:2@O2
12 atoms, 17 bonds, 2 residues, 1 model selected
> select add #10/K:2@O4
13 atoms, 20 bonds, 2 residues, 1 model selected
> select add #10/K:2@C5
14 atoms, 21 bonds, 2 residues, 1 model selected
> select add #10/K:2@C7
15 atoms, 24 bonds, 2 residues, 1 model selected
> select add #10/K:3@N6
16 atoms, 25 bonds, 3 residues, 1 model selected
> select up
28 atoms, 27 bonds, 3 residues, 1 model selected
> select up
50 atoms, 55 bonds, 3 residues, 1 model selected
> hide #!4 models
> select subtract #10/K:3@OP1
49 atoms, 53 bonds, 3 residues, 1 model selected
> select subtract #10/K:3@P
48 atoms, 51 bonds, 3 residues, 1 model selected
> select subtract #10/K:3@OP2
47 atoms, 51 bonds, 3 residues, 1 model selected
> select add #10/K:4@P
48 atoms, 51 bonds, 4 residues, 1 model selected
> select add #10/K:4@OP1
49 atoms, 52 bonds, 4 residues, 1 model selected
> select add #10/K:4@OP2
50 atoms, 54 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@O3'
49 atoms, 53 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@C4'
48 atoms, 50 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@O4'
47 atoms, 48 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@C3'
46 atoms, 48 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@C2'
45 atoms, 47 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@C1'
44 atoms, 46 bonds, 4 residues, 1 model selected
> select subtract #10/K:2@C5'
43 atoms, 46 bonds, 4 residues, 1 model selected
> hide sel atoms
> show #10/K:3 atoms
> hide sel atoms
> select #10/K:3@C5'
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #10/K:3@C4'
1 atom, 1 residue, 1 model selected
> select add #10/K:3@O3'
2 atoms, 1 residue, 1 model selected
> select add #10/K:3@C2'
3 atoms, 1 residue, 1 model selected
> select add #10/K:3@O4'
4 atoms, 1 residue, 1 model selected
> hide sel atoms
> select #10/K:3@C3'
1 atom, 1 residue, 1 model selected
> select add #10/K:3@C1'
2 atoms, 1 residue, 1 model selected
> select add #10/K:3@C8
3 atoms, 1 residue, 1 model selected
> select up
21 atoms, 23 bonds, 1 residue, 1 model selected
> select down
3 atoms, 1 residue, 1 model selected
> select add #10/K:3@N3
4 atoms, 1 residue, 1 model selected
> select add #10/K:3@C4
5 atoms, 1 residue, 1 model selected
> select add #10/K:3@C5
6 atoms, 1 residue, 1 model selected
> select add #10/K:3@N7
7 atoms, 1 residue, 1 model selected
> select add #10/K:3@C6
8 atoms, 1 residue, 1 model selected
> select add #10/K:3@N6
9 atoms, 1 residue, 1 model selected
> select add #10/K:3@N1
10 atoms, 1 residue, 1 model selected
> select add #10/K:3@C2
11 atoms, 1 residue, 1 model selected
> hide sel atoms
> select #10/K:3@N9
1 atom, 1 residue, 1 model selected
> hide sel atoms
> show #!4 models
> select #10/K:2@C5'
1 atom, 1 residue, 1 model selected
> hide sel atoms
> volume #4 level 0.07
> show #10/A:305,304,280,328
> volume #4 level 0.09
> select #10/K:4@O5'
1 atom, 1 residue, 1 model selected
> hide sel atoms
> color #10/M red
> color #10/O blue
> color #10/O dark blue
> color #10/O blue
> volume #4 level 0.07
> show #10/K:2 atoms
> volume #4 level 0.06
> show #10/K:1-2 atoms
> show #!5 models
> hide #!5 models
> show #!2 models
> hide #!2 models
> hide #!4 models
> hide #!10 models
> show #!10 models
> select #10/K:1@O5'
1 atom, 1 residue, 1 model selected
> select add #10/K:1@C5'
2 atoms, 1 residue, 1 model selected
> select add #10/K:1@C4'
3 atoms, 1 residue, 1 model selected
> select add #10/K:1@O4'
4 atoms, 1 residue, 1 model selected
> select add #10/K:1@C1'
5 atoms, 1 residue, 1 model selected
> select add #10/K:1@N9
6 atoms, 1 residue, 1 model selected
> select add #10/K:1@C2'
7 atoms, 1 residue, 1 model selected
> select add #10/K:1@C3'
8 atoms, 1 residue, 1 model selected
> select add #10/K:1@O3'
9 atoms, 1 residue, 1 model selected
> select add #10/K:2@P
10 atoms, 2 residues, 1 model selected
> select add #10/K:2@OP2
11 atoms, 2 residues, 1 model selected
> select add #10/K:2@OP1
12 atoms, 2 residues, 1 model selected
> select add #10/K:2@O5'
13 atoms, 2 residues, 1 model selected
> select add #10/K:2@C5'
14 atoms, 2 residues, 1 model selected
> hide sel atoms
> show #!4 models
> hide #!4 models
> ui tool show Distances
> select #10/O:1@O
1 atom, 1 residue, 1 model selected
> select #10/K:3@OP2
1 atom, 1 residue, 1 model selected
> select add #10/O:1@O
2 atoms, 2 residues, 1 model selected
> distance #10/K:3@OP2 #10/O:1@O
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/K DA 3 OP2
and /O HOH 1 O: 2.479Å
> select #10/A:304@ND1
1 atom, 1 residue, 1 model selected
> select add #10/M:1@MG
2 atoms, 2 residues, 1 model selected
> distance #10/A:304@ND1 #10/M:1@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A HIS 304 ND1
and /M MG 1 MG: 2.377Å
> select #10/A:328@NE2
1 atom, 1 residue, 1 model selected
> select add #10/M:1@MG
2 atoms, 2 residues, 1 model selected
> distance #10/A:328@NE2 #10/M:1@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A HIS 328 NE2
and /M MG 1 MG: 2.352Å
> select #10/M:1@MG
1 atom, 1 residue, 1 model selected
> select add #10/K:3@OP1
2 atoms, 2 residues, 1 model selected
> distance #10/M:1@MG #10/K:3@OP1
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/M MG 1 MG and
/K DA 3 OP1: 3.166Å
> select #10/A:280@NH2
1 atom, 1 residue, 1 model selected
> select add #10/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #10/A:280@NH2 #10/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A ARG 280 NH2
and /K DA 3 OP2: 2.389Å
> select #10/A:280@NH1
1 atom, 1 residue, 1 model selected
> select add #10/K:3@O5'
2 atoms, 2 residues, 1 model selected
> distance #10/A:280@NH1 #10/K:3@O5'
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A ARG 280 NH1
and /K DA 3 O5': 2.765Å
> select #10/A:238
8 atoms, 7 bonds, 1 residue, 1 model selected
> select #10/A:319
8 atoms, 7 bonds, 1 residue, 1 model selected
> show sel atoms
> select clear
> select #10/A:305@ND1
1 atom, 1 residue, 1 model selected
> select add #10/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #10/A:305@ND1 #10/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A HIS 305 ND1
and /K DA 3 OP2: 3.592Å
> select #10/A:309
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel cartoons
> show sel atoms
> select #10/A:309@N
1 atom, 1 residue, 1 model selected
> select add #10/O:1@O
2 atoms, 2 residues, 1 model selected
> distance #10/A:309@N #10/O:1@O
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A LEU 309 N
and /O HOH 1 O: 3.104Å
> select #10/A:309@N
1 atom, 1 residue, 1 model selected
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> show sel cartoons
> select clear
> view
> select #10/A:305@ND1
1 atom, 1 residue, 1 model selected
> select add #10/K:3@OP1
2 atoms, 2 residues, 1 model selected
> distance #10/A:305@ND1 #10/K:3@OP1
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #10/A HIS 305 ND1
and /K DA 3 OP1: 3.734Å
> delete sel
> ~distance #10/A:305@ND1 #10/K:3@OP1
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/halfcleaved_HNH_center_main_model_temp2.pdb"
Chain information for halfcleaved_HNH_center_main_model_temp2.pdb #12
---
Chain | Description
A | No description available
B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
G | No description available
H | No description available
I | No description available
J | No description available
K | No description available
L | No description available
> style stick
Changed 155221 atom styles
> hide #12 atoms
> color #12/L light gray
> color #12/K dim gray
> color #12/J dark red
> color #12/I rebecca purple
> color #12/B forest green
> color #12/C,D,E,F,G,H khaki
> color #12/A steel blue
> color #12/A:232-350 dark turquoise
> hide #!11 models
> show #!11 models
> close #11
> show #12 cartoons
> cartoon style nucleic xsection oval width 1 thickness 1
> show #12/K:2-3 atoms
> hide #12/K:1-3 cartoons
> select clear
> select #12/K:2@OP1
1 atom, 1 residue, 1 model selected
> select add #12/K:2@OP2
2 atoms, 1 residue, 1 model selected
> select add #12/K:2@P
3 atoms, 1 residue, 1 model selected
> select add #12/K:2@C5'
4 atoms, 1 residue, 1 model selected
> select add #12/K:3@C5'
5 atoms, 2 residues, 1 model selected
> select add #12/K:3@C4'
6 atoms, 2 residues, 1 model selected
> select add #12/K:3@C3'
7 atoms, 2 residues, 1 model selected
> select add #12/K:4
11 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@O4'
12 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C2'
13 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C1'
14 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@N9
15 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C8
16 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C4
17 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C5
18 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@N7
19 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C6
20 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@N6
21 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@N1
22 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@C2
23 atoms, 3 bonds, 3 residues, 1 model selected
> select add #12/K:3@N3
24 atoms, 3 bonds, 3 residues, 1 model selected
> hide sel atoms
> hide sel cartoons
> select #12/K:3@O3'
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select clear
> hide #!10 models
> show #!10 models
> hide #!10 models
> show #!10 models
> hide #!10 models
> select #12/K:2@O5'
1 atom, 1 residue, 1 model selected
> hide sel atoms
> show #12/M,O atoms
> select #12/O:1@O
1 atom, 1 residue, 1 model selected
> color sel blue
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> color sel red
> select clear
> show #12/A:304-305,328,280
> select #12/A:319
8 atoms, 7 bonds, 1 residue, 1 model selected
> select ~sel & ##selected
24158 atoms, 24918 bonds, 3 pseudobonds, 2802 residues, 2 models selected
> show #12/A:304-305,328,280,319
> color #12 byhetero
> select #12/O:1@O
1 atom, 1 residue, 1 model selected
> select add #12/M:1@MG
2 atoms, 2 residues, 1 model selected
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> select #12/O:1@O
1 atom, 1 residue, 1 model selected
> color sel blue
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> color sel red
> select clear
> select #12/A:305@ND1
1 atom, 1 residue, 1 model selected
> select add #12/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #12/A:305@ND1 #12/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/A HIS 305 ND1
and /K DA 3 OP2: 3.159Å
> select #12/A:280@NH2
1 atom, 1 residue, 1 model selected
> select add #12/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #12/A:280@NH2 #12/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/A ARG 280 NH2
and /K DA 3 OP2: 2.389Å
> select #12/A:280@NH1
1 atom, 1 residue, 1 model selected
> select add #12/K:3@O5'
2 atoms, 2 residues, 1 model selected
> distance #12/A:280@NH1 #12/K:3@O5'
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/A ARG 280 NH1
and /K DA 3 O5': 2.765Å
> view
> select #12/K:3@OP1
1 atom, 1 residue, 1 model selected
> select add #12/M:1@MG
2 atoms, 2 residues, 1 model selected
> distance #12/K:3@OP1 #12/M:1@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/K DA 3 OP1
and /M MG 1 MG: 3.166Å
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> select add #12/A:304@ND1
2 atoms, 2 residues, 1 model selected
> distance #12/M:1@MG #12/A:304@ND1
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/M MG 1 MG and
/A HIS 304 ND1: 2.377Å
> select #12/A:328@NE2
1 atom, 1 residue, 1 model selected
> select add #12/M:1@MG
2 atoms, 2 residues, 1 model selected
> distance #12/A:328@NE2 #12/M:1@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/A HIS 328 NE2
and /M MG 1 MG: 2.352Å
> select clear
> color sel maroon
> color sel teal
> color sel cornflower blue
> color sel dark salmon
> color sel dark khaki
> color sel peru
> select #12/O:1@O
1 atom, 1 residue, 1 model selected
> select add #12/K:3@OP2
2 atoms, 2 residues, 1 model selected
> color sel indigo
> color sel red
> select #12/O:1@O
1 atom, 1 residue, 1 model selected
> color sel blue
> select #12/K:3@OP2
1 atom, 1 residue, 1 model selected
> select add #12/O:1@O
2 atoms, 2 residues, 1 model selected
> distance #12/K:3@OP2 #12/O:1@O
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/K DA 3 OP2
and /O HOH 1 O: 2.479Å
> color sel indigo
> select clear
> color sel dark blue
> select clear
> select #12/A:309
8 atoms, 7 bonds, 1 residue, 1 model selected
> select add #12/O:1@O
9 atoms, 7 bonds, 2 residues, 1 model selected
Exactly two atoms must be selected!
> select clear
> select #12/A LEU 309 N
Expected a keyword
> select #12/A:309
8 atoms, 7 bonds, 1 residue, 1 model selected
> show sel atoms
> hide sel cartoons
> select #12/A:309@N
1 atom, 1 residue, 1 model selected
> select add #12/O:1@O
2 atoms, 2 residues, 1 model selected
> distance #12/A:309@N #12/O:1@O
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #12/A LEU 309 N
and /O HOH 1 O: 3.104Å
> distance style decimalPlaces 2
> distance style decimalPlaces 1
> select subtract #12/O:1@O
1 atom, 1 residue, 1 model selected
> select ~sel & ##selected
24165 atoms, 24925 bonds, 11 pseudobonds, 2803 residues, 3 models selected
> hide #12/A:309 atoms
> show #12/A:309 cartoons
> select clear
> show #!4 models
> volume #4 level 0.07
> volume #4 level 0.08
> select #12/K:2@N3
1 atom, 1 residue, 1 model selected
> select up
20 atoms, 21 bonds, 1 residue, 1 model selected
> select up
886 atoms, 986 bonds, 45 residues, 1 model selected
> select down
20 atoms, 21 bonds, 1 residue, 1 model selected
> hide sel atoms
> surface dust #4 size 7.25
> surface dust #4 1
Expected a keyword
> surface dust #4 size 1
> show (sel-residues & sidechain) target ab
> hide sel atoms
> select clear
> select #12/K:3@O5'
1 atom, 1 residue, 1 model selected
> select up
21 atoms, 23 bonds, 1 residue, 1 model selected
> show #12/K:2 atoms
> select #12/K:2@C2
1 atom, 1 residue, 1 model selected
> select up
20 atoms, 21 bonds, 1 residue, 1 model selected
> hide #!4 models
> select subtract #12/K:2@O3'
19 atoms, 20 bonds, 1 residue, 1 model selected
> hide sel atoms
> show #!4 models
> volume #4 level 0.06
> volume #4 level 0.08
> volume #4 level 0.09
> volume #4 level 0.08
> view matrix models
> #12,0.95038,0.072866,-0.30245,40.949,-0.29386,-0.10887,-0.94963,361.72,-0.10212,0.99138,-0.082056,19.143
> show #!10 models
> hide #!10 models
> mmaker #12 to #10
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 halfcleaved_HNH_center_main_model_temp2.pdb, chain A (#10) with
halfcleaved_HNH_center_main_model_temp2.pdb, chain A (#12), sequence alignment
score = 1753
RMSD between 340 pruned atom pairs is 0.001 angstroms; (across all 340 pairs:
0.001)
> ui tool show "Side View"
> hide #11.1 models
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_0p8.tif" width 1984 height
> 1210 supersample 3 transparentBackground true
> 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 #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!4 models
> select #2/E:804@O1
1 atom, 1 residue, 1 model selected
> select up
5 atoms, 4 bonds, 1 residue, 1 model selected
> select add #2/E:731@CG
6 atoms, 4 bonds, 2 residues, 1 model selected
> select up
15 atoms, 14 bonds, 2 residues, 1 model selected
> select up
17 atoms, 15 bonds, 3 residues, 1 model selected
> select up
19 atoms, 16 bonds, 4 residues, 1 model selected
> select add #12/A:319@OD1
20 atoms, 16 bonds, 5 residues, 2 models selected
> select up
39 atoms, 35 bonds, 5 residues, 2 models selected
> select add #2/E:31@O
40 atoms, 35 bonds, 6 residues, 2 models selected
> select add #2/E:298@O
41 atoms, 35 bonds, 7 residues, 2 models selected
> select subtract #2/E:298@O
40 atoms, 35 bonds, 6 residues, 2 models selected
> hide #2.1 models
> show #2.1 models
> hide #2.1 models
> show #2.1 models
> hide #2.1 models
> show #2.1 models
> hide #2.1 models
> show #2.1 models
> hide #2.1 models
> show #2.1 models
> hide #2.1 models
> select add #12
24198 atoms, 24953 bonds, 11 pseudobonds, 2808 residues, 4 models selected
> select subtract #12
32 atoms, 28 bonds, 5 residues, 1 model selected
> hide sel atoms
> select #2/E:701@CB
1 atom, 1 residue, 1 model selected
> select up
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> select #12/A:319@OD1
1 atom, 1 residue, 1 model selected
> select up
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> select #2/E:298@O
1 atom, 1 residue, 1 model selected
> hide sel atoms
> color sel dark blue
> select clear
> show #!4 models
> hide #!2 models
> 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 #!2 models
> hide #!2 models
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_0p8.tif" width 1984 height
> 1210 supersample 3
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> hide #!12 models
> hide #!4 models
> show #!2 models
> select #2/E:904@ZN
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select clear
> hide #!2 models
> show #!12 models
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> color sel silver
> color sel metallic
Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero',
'byidentity', 'bymodel', 'bynucleotide', 'bypolymer', 'fromatoms',
'fromcartoons', 'fromribbons', or 'random' or a keyword
> color sel dark gray
> color sel dim gray
> select clear
> color sel red
> select #12/M:1@MG
1 atom, 1 residue, 1 model selected
> color sel red
> color sel dim gray
> select clear
> show #!2 models
> hide #!2 models
> show #!4 models
> color sel red
> color #12/M red
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_0p8.tif" width 1984 height
> 1210 supersample 3
> 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 #!2 models
> hide #!4 models
> color sel tan
> color sel dim gray
> show #!4 models
> select clear
> hide #!2 models
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_0p8.tif" width 1984 height
> 1210 supersample 3
> hide #!4 models
> show #!2 models
> hide #!11 models
> color #2 yellow
> sle #2/E
Unknown command: sle #2/E
> select #2/E
1109 atoms, 1075 bonds, 4 pseudobonds, 190 residues, 2 models selected
> select clear
> ui tool show "Show Sequence Viewer"
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> hide #!2 models
> open "/Users/zxc755/Library/CloudStorage/OneDrive-
> UniversityofCopenhagen/Type
> I-F_HNH/Manuscript/halfcleaved_HNH_center_main_model_temp2.pdb"
Chain information for halfcleaved_HNH_center_main_model_temp2.pdb #13
---
Chain | Description
A | No description available
B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
G | No description available
H | No description available
I | No description available
J | No description available
K | No description available
L | No description available
> hide #13 atoms
> show #13 cartoons
> cartoon style nucleic xsection oval width 1 thickness 1
> color #13/DA light gray
> color #13/EA dim gray
> color #13/FA dark red
> color #13/Ca rebecca purple
> color #13/Ba forest green
> color #13/Da,Db,Dc,Dd,De,Df khaki
> color #13/Aa steel blue
> color #13/Aa:232-350 dark turquoise
> hide #!12 models
> show #!12 models
> hide #!13 models
> show #!13 models
> hide #!13 models
> show #!13 models
> color #13/L light gray
> color #13/K dim gray
> color #13/J dark red
> color #13/I rebecca purple
> color #13/B forest green
> color #13/C,D,E,F,G,H khaki
> color #13/A steel blue
> color #13/A:232-350 dark turquoise
> color #13 byhetero
> hide #!12 models
> color #13/M red
> show #13/K:2 atoms
> style stick
Changed 179387 atom styles
> select #13/K:3
21 atoms, 23 bonds, 1 residue, 1 model selected
> select add #13/K:4
25 atoms, 26 bonds, 2 residues, 1 model selected
> select add #13/K:2
45 atoms, 47 bonds, 3 residues, 1 model selected
> hide sel cartoons
> show #13/K:3 atoms
> select subtract #13/K:3@O5'
44 atoms, 45 bonds, 3 residues, 1 model selected
> select subtract #13/K:3@OP2
43 atoms, 44 bonds, 3 residues, 1 model selected
> select subtract #13/K:3@OP1
42 atoms, 43 bonds, 3 residues, 1 model selected
> select subtract #13/K:2@O3'
41 atoms, 42 bonds, 3 residues, 1 model selected
> select subtract #13/K:2@C3'
40 atoms, 40 bonds, 3 residues, 1 model selected
> select add #13/K:2@C3'
41 atoms, 40 bonds, 3 residues, 1 model selected
> select subtract #13/K:2@C3'
40 atoms, 40 bonds, 3 residues, 1 model selected
> select add #13/K:2@C3'
41 atoms, 40 bonds, 3 residues, 1 model selected
> hide sel atoms
> select #13/K:2@O3'
1 atom, 1 residue, 1 model selected
> select up
20 atoms, 21 bonds, 1 residue, 1 model selected
> select up
886 atoms, 986 bonds, 45 residues, 1 model selected
> show sel atoms
> select #13/K:4@O5'
1 atom, 1 residue, 1 model selected
> select add #13/K:4@OP1
2 atoms, 1 residue, 1 model selected
> select add #13/K:3@O3'
3 atoms, 2 residues, 1 model selected
> select up
25 atoms, 27 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@O5'
24 atoms, 25 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@P
23 atoms, 23 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@OP1
22 atoms, 23 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@OP2
21 atoms, 23 bonds, 2 residues, 1 model selected
> hide sel atoms
> select up
23 atoms, 24 bonds, 3 residues, 1 model selected
> select up
45 atoms, 49 bonds, 3 residues, 1 model selected
> select down
23 atoms, 24 bonds, 3 residues, 1 model selected
> select #13/K:2@N1
1 atom, 1 residue, 1 model selected
> select up
20 atoms, 21 bonds, 1 residue, 1 model selected
> select subtract #13/K:2@O3'
19 atoms, 20 bonds, 1 residue, 1 model selected
> hide sel atoms
> show #13/A:304-305,328,280
> show #13/M,O
> select #13/O:1@O
1 atom, 1 residue, 1 model selected
> color sel blue
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!12 models
> hide #!12 models
> show #!4 models
> show #!12 models
> hide #!12 models
> select #13/K:1
9 atoms, 9 bonds, 1 residue, 1 model selected
> hide sel cartoons
> select #13/K:1@O5'
1 atom, 1 residue, 1 model selected
> select add #13/K:1@C5'
2 atoms, 1 residue, 1 model selected
> hide sel atoms
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> select Mg
6 atoms, 6 residues, 6 models selected
> select Zn
5 atoms, 5 residues, 2 models selected
> show #!5 models
> hide #!5 models
> show #!5 models
> hide #!5 models
> show #!5 models
> select add #2
4547 atoms, 4317 bonds, 16 pseudobonds, 856 residues, 3 models selected
> select subtract #2
1 atom, 1 residue, 1 model selected
> hide #!4 models
> select add #5
6 atoms, 4 bonds, 1 pseudobond, 2 residues, 2 models selected
> select subtract #5
Nothing selected
> select add #5
6 atoms, 4 bonds, 1 pseudobond, 2 residues, 2 models selected
> select subtract #5
Nothing selected
> hide #!5 models
> 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 #!2 models
> hide #!2 models
> show #!2 models
> hide #!2 models
> select Zn
5 atoms, 5 residues, 2 models selected
> select add #5
10 atoms, 4 bonds, 1 pseudobond, 6 residues, 3 models selected
> select subtract #5
4 atoms, 4 residues, 1 model selected
> show sel atoms
> show #!2 models
> select water
Expected an objects specifier or a keyword
> ui tool show "Check Waters"
> hbonds #13/O interModel false reveal true restrict any name "water H-bonds"
The following atoms were skipped as donors/acceptors due to missing heavy-atom
bond partners: halfcleaved_HNH_center_main_model_temp2.pdb #13/K DG 1 N9
2 hydrogen bonds found
> show #4 models
> select #13/O
1 atom, 1 residue, 1 model selected
> display #13/O : view #13/O @ select add #13/K:3@N7
2 atoms, 2 residues, 1 model selected
> select up
22 atoms, 23 bonds, 2 residues, 1 model selected
> hide #!2 models
> hide #!4 models
> select subtract #13/K:3@O5'
21 atoms, 21 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@OP2
20 atoms, 20 bonds, 2 residues, 1 model selected
> select subtract #13/K:3@OP1
19 atoms, 19 bonds, 2 residues, 1 model selected
> hide sel atoms
> select #13/K:3@O5'
1 atom, 1 residue, 1 model selected
> select up
21 atoms, 23 bonds, 1 residue, 1 model selected
> show sel atoms
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
21 atoms, 23 bonds, 1 residue, 1 model selected
> select subtract #13/K:3@P
20 atoms, 20 bonds, 1 residue, 1 model selected
> select subtract #13/K:3@OP1
19 atoms, 20 bonds, 1 residue, 1 model selected
> select subtract #13/K:3@OP2
18 atoms, 20 bonds, 1 residue, 1 model selected
> select subtract #13/K:3@O5'
17 atoms, 19 bonds, 1 residue, 1 model selected
> hide sel atoms
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
20 atoms, 21 bonds, 1 residue, 1 model selected
> select subtract #13/K:2@O3'
19 atoms, 20 bonds, 1 residue, 1 model selected
> hide sel atoms
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
9 atoms, 9 bonds, 1 residue, 1 model selected
> hide sel atoms
> select #13/A:308@CD
1 atom, 1 residue, 1 model selected
> select up
7 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> hide sel cartoons
> select #13/A:309@N
1 atom, 1 residue, 1 model selected
> show #13/O atoms
> show #!11 models
> hide #!11 models
> close #11
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> show sel cartoons
> hide sel
> select #13/O:1@O
1 atom, 1 residue, 1 model selected
> select add #13/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #13/O:1@O #13/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/O HOH 1 O and
/K DA 3 OP2: 2.5Å
> select #13/A:309
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> hide sel cartoons
> show sel atoms
> select #13/A:309@N
1 atom, 1 residue, 1 model selected
> select add #13/O:1@O
2 atoms, 2 residues, 1 model selected
> distance #13/A:309@N #13/O:1@O
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/A LEU 309 N
and /O HOH 1 O: 3.1Å
> select up
2 atoms, 1 bond, 1 residue, 1 model selected
> select up
8 atoms, 7 bonds, 1 residue, 1 model selected
> hide sel atoms
> show sel cartoons
> hide #11.1 models
> select #13/M:2@MG
1 atom, 1 residue, 1 model selected
> select add #13/K:2@O3'
2 atoms, 2 residues, 1 model selected
> distance #13/M:2@MG #13/K:2@O3'
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/M MG 2 MG and
/K DT 2 O3': 2.9Å
> select #13/A:304@ND1
1 atom, 1 residue, 1 model selected
> select add #13/M:2@MG
2 atoms, 2 residues, 1 model selected
> distance #13/A:304@ND1 #13/M:2@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/A HIS 304 ND1
and /M MG 2 MG: 2.6Å
> select #13/A:328@NE2
1 atom, 1 residue, 1 model selected
> select add #13/M:2@MG
2 atoms, 2 residues, 1 model selected
> distance #13/A:328@NE2 #13/M:2@MG
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/A HIS 328 NE2
and /M MG 2 MG: 2.0Å
> select clear
> select #13/A:305@ND1
1 atom, 1 residue, 1 model selected
> select add #13/K:3@OP2
2 atoms, 2 residues, 1 model selected
> distance #13/A:305@ND1 #13/K:3@OP2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/A HIS 305 ND1
and /K DA 3 OP2: 3.2Å
> select #13/K:3@O5'
1 atom, 1 residue, 1 model selected
> select add #13/A:280@NH1
2 atoms, 2 residues, 1 model selected
> distance #13/K:3@O5' #13/A:280@NH1
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/K DA 3 O5'
and /A ARG 280 NH1: 2.8Å
> select #13/K:3@OP2
1 atom, 1 residue, 1 model selected
> select add #13/A:280@NH2
2 atoms, 2 residues, 1 model selected
> distance #13/K:3@OP2 #13/A:280@NH2
Distance between halfcleaved_HNH_center_main_model_temp2.pdb #13/K DA 3 OP2
and /A ARG 280 NH2: 2.4Å
> select add #11
8 pseudobonds, 2 models selected
> color sel dim gray
> show #!2 models
> hide #!2 models
> show #!4 models
> unsel
Unknown command: unsel
> select
179387 atoms, 183813 bonds, 57 pseudobonds, 19979 residues, 49 models selected
> select clear
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_0p8.tif" width 1984 height
> 1210 supersample 3
> show #!2 models
> hide #!4 models
> hide #!11 models
> select #2/E:31@O
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select clear
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_1fsj.tif" width 1984 height
> 1210 supersample 3
> lighting soft
> show #!4 models
> hide #!2 models
> lighting full
> lighting simple
> lighting full
> lighting simple
> lighting soft
> lighting simple
> lighting soft
> lighting simple
> lighting soft
> lighting simple
> show #!2 models
> hide #!4 models
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/structure/HNH/HNH_cat_1fsj.tif" width 1984 height
> 1210 supersample 3
> hide #!2 models
> show #!4 models
> hide #!4 models
> show #!4 models
> volume #4 level 0.09
> volume #4 level 0.1
> volume #4 level 0.95
> volume #4 level 0.095
> volume #4 level 0.09
> volume #4 level 0.08
> volume #4 level 0.09
> select #13/K:6
22 atoms, 24 bonds, 1 residue, 1 model selected
> show #13/L atoms
> select clear
> show #13/L,J atoms
> select clear
> save "/Users/zxc755/OneDrive - University of Copenhagen/Type
> I-F_HNH/Manuscript/figures/chimera_session.cxs"
===== Log before crash end =====
OpenGL version: 4.1 ATI-6.1.13
OpenGL renderer: AMD Radeon Pro 5500M OpenGL Engine
OpenGL vendor: ATI Technologies Inc.
Python: 3.11.4
Locale: UTF-8
Qt version: PyQt6 6.6.1, Qt 6.6.1
Qt runtime version: 6.6.3
Qt platform: cocoa
Hardware:
Hardware Overview:
Model Name: MacBook Pro
Model Identifier: MacBookPro16,1
Processor Name: 8-Core Intel Core i9
Processor Speed: 2.3 GHz
Number of Processors: 1
Total Number of Cores: 8
L2 Cache (per Core): 256 KB
L3 Cache: 16 MB
Hyper-Threading Technology: Enabled
Memory: 16 GB
System Firmware Version: 2069.80.3.0.0 (iBridge: 22.16.13060.0.0,0)
OS Loader Version: 582~3311
Software:
System Software Overview:
System Version: macOS 15.3.2 (24D81)
Kernel Version: Darwin 24.3.0
Time since boot: 6 days, 20 hours, 9 minutes
Graphics/Displays:
Intel UHD Graphics 630:
Chipset Model: Intel UHD Graphics 630
Type: GPU
Bus: Built-In
VRAM (Dynamic, Max): 1536 MB
Vendor: Intel
Device ID: 0x3e9b
Revision ID: 0x0002
Automatic Graphics Switching: Supported
gMux Version: 5.0.0
Metal Support: Metal 3
AMD Radeon Pro 5500M:
Chipset Model: AMD Radeon Pro 5500M
Type: GPU
Bus: PCIe
PCIe Lane Width: x16
VRAM (Total): 4 GB
Vendor: AMD (0x1002)
Device ID: 0x7340
Revision ID: 0x0040
ROM Revision: 113-D3220E-190
VBIOS Version: 113-D32206U1-019
Option ROM Version: 113-D32206U1-019
EFI Driver Version: 01.A1.190
Automatic Graphics Switching: Supported
gMux Version: 5.0.0
Metal Support: Metal 3
Displays:
Color LCD:
Display Type: Built-In Retina LCD
Resolution: 3072 x 1920 Retina
Framebuffer Depth: 30-Bit Color (ARGB2101010)
Main Display: Yes
Mirror: Off
Online: Yes
Automatically Adjust Brightness: Yes
Connection Type: Internal
Odyssey G70B:
Resolution: 5120 x 2880 (5K/UHD+ - Ultra High Definition Plus)
UI Looks like: 2560 x 1440 @ 60.00Hz
Framebuffer Depth: 30-Bit Color (ARGB2101010)
Display Serial Number: H1AK500000
Mirror: Off
Online: Yes
Rotation: Supported
Connection Type: Thunderbolt/DisplayPort
Installed Packages:
alabaster: 0.7.16
appdirs: 1.4.4
appnope: 0.1.4
asttokens: 2.4.1
Babel: 2.15.0
beautifulsoup4: 4.12.3
biopython: 1.84
blockdiag: 3.0.0
blosc2: 2.0.0
build: 1.2.1
certifi: 2023.11.17
cftime: 1.6.4
charset-normalizer: 3.3.2
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: 2.12.7
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.1.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.57.1
ChimeraX-AtomicLibrary: 14.0.6
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.2
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.4.6
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.12.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.2.7
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: 2.2.4
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: 1.8
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.3
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.3
ChimeraX-Dicom: 1.2.4
ChimeraX-DiffPlot: 1.0
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: 1.1.1
ChimeraX-Hbonds: 2.4
ChimeraX-Help: 1.2.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-Label: 1.1.10
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.1.6
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.2
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: 2.1.3
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.7.1
ChimeraX-MedicalToolbar: 1.0.3
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.14.1
ChimeraX-MMTF: 2.2
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-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.13.5
ChimeraX-PDB: 2.7.5
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: 1.1.1
ChimeraX-PubChem: 2.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.4.1
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.2
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: 3.0.15
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.11.2
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.1.1
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.16.5
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: 1.1.2
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.39.1
ChimeraX-uniprot: 2.3
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.3
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: 1.2.1
cxservices: 1.2.2
cycler: 0.12.1
Cython: 3.0.10
debugpy: 1.8.1
decorator: 5.1.1
DiffFit: 0.2
docutils: 0.20.1
executing: 2.0.1
filelock: 3.13.4
fonttools: 4.53.0
fsspec: 2024.6.1
funcparserlib: 2.0.0a0
glfw: 2.7.0
grako: 3.16.5
h5py: 3.11.0
html2text: 2024.2.26
idna: 3.7
ihm: 1.0
imagecodecs: 2024.1.1
imagesize: 1.4.1
ipykernel: 6.29.2
ipython: 8.21.0
ipywidgets: 8.1.3
jedi: 0.19.1
jinja2: 3.1.4
joblib: 1.4.2
jupyter-client: 8.6.0
jupyter-core: 5.7.2
jupyterlab-widgets: 3.0.11
kiwisolver: 1.4.5
line-profiler: 4.1.2
lxml: 5.2.1
lz4: 4.3.3
MarkupSafe: 2.1.5
matplotlib: 3.8.4
matplotlib-inline: 0.1.7
mpmath: 1.3.0
mrcfile: 1.5.1
msgpack: 1.0.8
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.10.0
numpy: 1.26.4
openvr: 1.26.701
packaging: 23.2
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pexpect: 4.9.0
pillow: 10.3.0
pip: 24.0
pkginfo: 1.10.0
platformdirs: 4.2.2
prompt-toolkit: 3.0.47
psutil: 5.9.8
ptyprocess: 0.7.0
pure-eval: 0.2.2
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
pygments: 2.17.2
pynmrstar: 3.3.4
pynrrd: 1.0.0
PyOpenGL: 3.1.7
PyOpenGL-accelerate: 3.1.7
pyopenxr: 1.0.3401
pyparsing: 3.1.2
pyproject-hooks: 1.1.0
PyQt6-commercial: 6.6.1
PyQt6-Qt6: 6.6.3
PyQt6-sip: 13.6.0
PyQt6-WebEngine-commercial: 6.6.0
PyQt6-WebEngine-Qt6: 6.6.3
python-dateutil: 2.9.0.post0
pytz: 2024.1
pyzmq: 26.0.3
qtconsole: 5.5.1
QtPy: 2.4.1
RandomWords: 0.4.0
requests: 2.31.0
scikit-learn: 1.5.1
scipy: 1.13.0
setuptools: 69.5.1
setuptools-scm: 8.0.4
sfftk-rw: 0.8.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.5
sphinx: 7.2.6
sphinx-autodoc-typehints: 2.0.1
sphinxcontrib-applehelp: 1.0.8
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 1.0.6
sphinxcontrib-htmlhelp: 2.0.5
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.7
sphinxcontrib-serializinghtml: 1.1.10
stack-data: 0.6.3
superqt: 0.6.3
sympy: 1.13.0
tables: 3.8.0
tcia-utils: 1.5.1
threadpoolctl: 3.5.0
tifffile: 2024.1.30
tinyarray: 1.2.4
torch: 2.2.2
tornado: 6.4.1
traitlets: 5.14.2
typing-extensions: 4.12.2
tzdata: 2024.1
urllib3: 2.2.1
wcwidth: 0.2.13
webcolors: 1.13
wheel: 0.43.0
wheel-filename: 1.4.1
widgetsnbextension: 4.0.11
Change History (2)
comment:1 by , 8 months ago
| Component: | Unassigned → Window Toolkit |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → Crash on Mac waking from sleep |
comment:2 by , 8 months ago
| Resolution: | → duplicate |
|---|---|
| Status: | assigned → closed |
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