Opened 101 minutes ago
#20080 new defect
ChimeraX bug report submission
| Reported by: | Owned by: | ||
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Unassigned | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | ||
| Project: |
Description
The following bug report has been submitted:
Platform: macOS-15.7.1-arm64-arm-64bit
ChimeraX Version: 1.10.1 (2025-07-24 20:15:27 UTC)
Description
Last time you used ChimeraX it crashed.
This is a known crash that we are unable to fix. Here is information that may help you avoid this crash. The Qt window toolkit crashed due to a display configuration change, typically when waking from sleep or when an external display is disconnected or connected. This has only been seen on Mac computers. We hope a newer version of Qt will fix it. We update ChimeraX daily builds whenever a new Qt is released. You can check here https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#macdisplay to see if it has been fixed in a newer ChimeraX.
Fatal Python error: Segmentation fault
Current thread 0x00000001f34f2140 (most recent call first):
File "/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 368 in event_loop
File "/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1057 in init
File "/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1220 in
File "", line 88 in _run_code
File "", line 198 in _run_module_as_main
Extension modules: chimerax.arrays._arrays, numpy.core._multiarray_umath, numpy.core._multiarray_tests, numpy.linalg._umath_linalg, numpy.fft._pocketfft_internal, numpy.random._common, numpy.random.bit_generator, numpy.random._bounded_integers, numpy.random._mt19937, numpy.random.mtrand, numpy.random._philox, numpy.random._pcg64, numpy.random._sfc64, numpy.random._generator, chimerax.geometry._geometry, PyQt6.QtCore, PyQt6.QtGui, PyQt6.QtWidgets, PyQt6.QtNetwork, PyQt6.QtPrintSupport, PyQt6.QtWebChannel, PyQt6.QtWebEngineCore, PyQt6.QtWebEngineWidgets, psutil._psutil_osx, psutil._psutil_posix, chimerax.atomic_lib._load_libs, tinyarray, chimerax.atomic.cymol, chimerax.atomic.cytmpl, chimerax.map._map, chimerax.surface._surface, chimerax.pdb_lib._load_libs, openmm._openmm, openmm.app.internal.xtc_utils, openmm.app.internal.compiled, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, lz4._version, lz4.frame._frame, msgpack._cmsgpack, PIL._imaging, chimerax.core._serialize, PyQt6.QtOpenGL, PyQt6.QtOpenGLWidgets, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, chimerax.pdb._pdbio, lxml._elementpath, lxml.etree, cython.cimports.libc.math, scipy._lib._ccallback_c, scipy.linalg._fblas, scipy.linalg._flapack, scipy.linalg.cython_lapack, scipy.linalg._cythonized_array_utils, scipy.linalg._solve_toeplitz, scipy.linalg._decomp_lu_cython, scipy.linalg._matfuncs_sqrtm_triu, scipy.linalg.cython_blas, scipy.linalg._matfuncs_expm, scipy.linalg._decomp_update, scipy.sparse._sparsetools, _csparsetools, scipy.sparse._csparsetools, scipy.sparse.linalg._dsolve._superlu, scipy.sparse.linalg._eigen.arpack._arpack, scipy.sparse.linalg._propack._spropack, scipy.sparse.linalg._propack._dpropack, scipy.sparse.linalg._propack._cpropack, scipy.sparse.linalg._propack._zpropack, scipy.sparse.csgraph._tools, scipy.sparse.csgraph._shortest_path, scipy.sparse.csgraph._traversal, scipy.sparse.csgraph._min_spanning_tree, scipy.sparse.csgraph._flow, scipy.sparse.csgraph._matching, scipy.sparse.csgraph._reordering, scipy.optimize._group_columns, scipy._lib.messagestream, scipy.optimize._trlib._trlib, scipy.optimize._lbfgsb, _moduleTNC, scipy.optimize._moduleTNC, scipy.optimize._cobyla, scipy.optimize._slsqp, scipy.optimize._minpack, scipy.optimize._lsq.givens_elimination, scipy.optimize._zeros, scipy.optimize._highs.cython.src._highs_wrapper, scipy.optimize._highs._highs_wrapper, scipy.optimize._highs.cython.src._highs_constants, scipy.optimize._highs._highs_constants, scipy.linalg._interpolative, scipy.optimize._bglu_dense, scipy.optimize._lsap, scipy.spatial._ckdtree, scipy.spatial._qhull, scipy.spatial._voronoi, scipy.spatial._distance_wrap, scipy.spatial._hausdorff, scipy.special._ufuncs_cxx, scipy.special._ufuncs, scipy.special._specfun, scipy.special._comb, scipy.special._ellip_harm_2, scipy.spatial.transform._rotation, scipy.optimize._direct, PIL._imagingmath, chimerax.alignment_algs._sw, chimerax.atom_search.ast, chimerax.chem_group._chem_group, chimerax.dssp._dssp, chimerax.alignment_algs._nw, chimerax.coulombic._esp, chimerax.mlp._mlp (total: 124)
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{
"uptime" : 1300000,
"procRole" : "Foreground",
"version" : 2,
"userID" : 501,
"deployVersion" : 210,
"modelCode" : "Mac16,8",
"coalitionID" : 219738,
"osVersion" : {
"train" : "macOS 15.7.1",
"build" : "24G231",
"releaseType" : "User"
},
"captureTime" : "2026-03-26 19:49:27.0319 -0400",
"codeSigningMonitor" : 2,
"incident" : "E27A4A44-74D1-43EE-A13F-82F85D2E0921",
"pid" : 38919,
"translated" : false,
"cpuType" : "ARM-64",
"roots_installed" : 0,
"bug_type" : "309",
"procLaunch" : "2026-03-23 13:42:14.4861 -0400",
"procStartAbsTime" : 30068395193075,
"procExitAbsTime" : 33501214860224,
"procName" : "ChimeraX",
"procPath" : "\/Applications\/ChimeraX-1.10.1.app\/Contents\/MacOS\/ChimeraX",
"bundleInfo" : {"CFBundleShortVersionString":"1.10.1","CFBundleVersion":"1.10.1.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
"storeInfo" : {"deviceIdentifierForVendor":"45C6C2F8-FEA3-5E9F-AA41-851CC3F46675","thirdParty":true},
"parentProc" : "launchd",
"parentPid" : 1,
"coalitionName" : "edu.ucsf.cgl.ChimeraX",
"crashReporterKey" : "3A1BD925-77FE-D183-A038-62AF98F614B1",
"appleIntelligenceStatus" : {"state":"unavailable","reasons":["countryBillingIneligible","selectedLanguageDoesNotMatchSelectedSiriLanguage"]},
"codeSigningID" : "edu.ucsf.cgl.ChimeraX",
"codeSigningTeamID" : "LWV8X224YF",
"codeSigningFlags" : 570491649,
"codeSigningValidationCategory" : 6,
"codeSigningTrustLevel" : 4294967295,
"codeSigningAuxiliaryInfo" : 0,
"instructionByteStream" : {"beforePC":"fyMD1f17v6n9AwCRm+D\/l78DAJH9e8Go\/w9f1sADX9YQKYDSARAA1A==","atPC":"AwEAVH8jA9X9e7+p\/QMAkZDg\/5e\/AwCR\/XvBqP8PX9bAA1\/WcAqA0g=="},
"bootSessionUUID" : "FCB3379B-1F69-4E5E-AC19-6721ED631BC9",
"wakeTime" : 36745,
"sleepWakeUUID" : "CA757823-63B7-4897-997D-9876CBB49E97",
"sip" : "enabled",
"vmRegionInfo" : "0x2c678913b230 is not in any region. Bytes after previous region: 48342156685873 Bytes before following region: 56729923243472\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n commpage (reserved) 1000000000-7000000000 [384.0G] ---\/--- SM=NUL reserved VM address space (unallocated)\n---> GAP OF 0x5f9000000000 BYTES\n MALLOC_NANO 600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV ",
"exception" : {"codes":"0x0000000000000001, 0x0000ac678913b230","rawCodes":[1,189560681378352],"type":"EXC_BAD_ACCESS","signal":"SIGSEGV","subtype":"KERN_INVALID_ADDRESS at 0x0000ac678913b230 -> 0x00002c678913b230 (possible pointer authentication failure)"},
"termination" : {"flags":0,"code":11,"namespace":"SIGNAL","indicator":"Segmentation fault: 11","byProc":"ChimeraX","byPid":38919},
"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" : "0x2c678913b230 is not in any region. Bytes after previous region: 48342156685873 Bytes before following region: 56729923243472\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n commpage (reserved) 1000000000-7000000000 [384.0G] ---\/--- SM=NUL reserved VM address space (unallocated)\n---> GAP OF 0x5f9000000000 BYTES\n MALLOC_NANO 600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV ",
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"faultingThread" : 0,
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===== Log before crash start =====
UCSF ChimeraX version: 1.10.1 (2025-07-24)
© 2016-2025 Regents of the University of California. All rights reserved.
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
Log from Mon Mar 2 20:22:33 2026UCSF ChimeraX version: 1.10.1 (2025-07-24)
© 2016-2025 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open "/Users/xuchengtao/Documents/Building models undergoing/20250505 I-E
> apo/RealSpaceRefine_2/MERGE_real_space_refined_002.pdb"
Chain information for MERGE_real_space_refined_002.pdb #1
---
Chain | Description
A | No description available
B | No description available
C D E F G | No description available
H | No description available
I | No description available
J | No description available
K | No description available
L | No description available
> show atoms
> save /Users/xuchengtao/Desktop/image477.png supersample 3
> coulombic
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for MERGE_real_space_refined_002.pdb_A SES surface #1.1:
minimum, -13.00, mean -0.41, maximum 14.96
Coulombic values for MERGE_real_space_refined_002.pdb_B SES surface #1.2:
minimum, -22.09, mean -10.50, maximum -0.21
Coulombic values for MERGE_real_space_refined_002.pdb_C SES surface #1.3:
minimum, -18.27, mean -1.74, maximum 15.13
Coulombic values for MERGE_real_space_refined_002.pdb_D SES surface #1.4:
minimum, -19.65, mean -1.75, maximum 13.73
Coulombic values for MERGE_real_space_refined_002.pdb_E SES surface #1.5:
minimum, -29.28, mean -1.67, maximum 27.70
Coulombic values for MERGE_real_space_refined_002.pdb_F SES surface #1.6:
minimum, -20.31, mean -1.66, maximum 19.52
Coulombic values for MERGE_real_space_refined_002.pdb_G SES surface #1.7:
minimum, -19.25, mean -1.74, maximum 16.40
Coulombic values for MERGE_real_space_refined_002.pdb_H SES surface #1.8:
minimum, -15.94, mean -1.67, maximum 15.97
Coulombic values for MERGE_real_space_refined_002.pdb_I SES surface #1.9:
minimum, -23.17, mean -1.54, maximum 15.21
Coulombic values for MERGE_real_space_refined_002.pdb_J SES surface #1.10:
minimum, -20.01, mean 0.54, maximum 12.18
Coulombic values for MERGE_real_space_refined_002.pdb_K SES surface #1.11:
minimum, -19.21, mean 0.51, maximum 12.49
Coulombic values for MERGE_real_space_refined_002.pdb_L SES surface #1.12:
minimum, -21.10, mean 2.18, maximum 14.79
To also show corresponding color key, enter the above coulombic command and
add key true
> hide atoms
> hide #!1 models
> open "/Users/xuchengtao/Documents/Building models undergoing/20250830 I-E
> STAND/merged_251009_real_space_refined_006_real_space_refined_002_best.pdb"
Chain information for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb #2
---
Chain | Description
A | No description available
B | No description available
C 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
M | No description available
N | No description available
> mmaker #2 to #1
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 MERGE_real_space_refined_002.pdb, chain H (#1) with
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain J
(#2), sequence alignment score = 2446.3
RMSD between 329 pruned atom pairs is 0.567 angstroms; (across all 500 pairs:
4.870)
> coulombic #!2
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_A SES
surface #2.2: minimum, -22.89, mean -2.13, maximum 12.44
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_B SES
surface #2.3: minimum, -19.22, mean -1.57, maximum 17.26
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_C SES
surface #2.4: minimum, -17.81, mean -1.38, maximum 17.52
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_D SES
surface #2.5: minimum, -19.84, mean -1.44, maximum 17.37
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_E SES
surface #2.6: minimum, -25.54, mean -1.07, maximum 15.87
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_F SES
surface #2.7: minimum, -30.85, mean -1.04, maximum 16.78
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_G SES
surface #2.8: minimum, -12.95, mean 1.67, maximum 12.27
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_H SES
surface #2.9: minimum, -11.77, mean 2.20, maximum 12.43
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_I SES
surface #2.10: minimum, -16.36, mean -0.43, maximum 13.84
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_J SES
surface #2.11: minimum, -18.88, mean -1.15, maximum 12.85
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_K SES
surface #2.12: minimum, -13.74, mean 2.48, maximum 15.14
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_L SES
surface #2.13: minimum, -15.05, mean -7.76, maximum -0.49
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_M SES
surface #2.14: minimum, -22.56, mean -10.24, maximum -1.10
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_N SES
surface #2.15: minimum, -23.46, mean -11.85, maximum -2.57
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #!2 atoms
> show #!1 models
> hide #!2 models
> hide #!1 models
> show #!2 models
> hide #!2 models
> show #!1 models
> hide #!1 models
> show #!2 models
> show #!1 models
> hide #!2 models
> hide #!1 models
> show #!2 models
> hide #!2 models
> show #!1 models
> hide #!1 models
> show #!2 models
> hide #!2 models
> show #!1 models
> hide #!1 models
> show #!2 models
> set bgColor white
> hide #!2 models
> open 5u0a
5u0a title:
CRISPR RNA-guided surveillance complex [more info...]
Chain information for 5u0a #3
---
Chain | Description | UniProt
A | CRISPR-associated protein, Cse3 family | Q47PJ5_THEFY 1-232
C | CRISPR-associated protein, Cse1 family | Q47PJ1_THEFY 1-549
D E F G H I | CRISPR-associated protein, Cse4 family | Q47PJ3_THEFY 1-373
J L | Cse2 | Q47PJ2_THEFY 1-244
K | crRNA |
M | Target Strand |
N | CRISPR-associated protein, Cas5e family | Q47PJ4_THEFY 1-254
O | Nontarget Strand |
> open 5u07
Summary of feedback from opening 5u07 fetched from pdb
---
note | Fetching compressed mmCIF 5u07 from http://files.rcsb.org/download/5u07.cif
5u07 title:
CRISPR RNA-guided surveillance complex [more info...]
Chain information for 5u07 #4
---
Chain | Description | UniProt
A | CRISPR-associated protein, Cse3 family | Q47PJ5_THEFY 1-232
B J | Cse2 | Q47PJ2_THEFY 1-244
C | CRISPR-associated protein, Cse1 family | Q47PJ1_THEFY 1-549
D E F G H I | CRISPR-associated protein, Cse4 family | Q47PJ3_THEFY 1-373
K | crRNA |
M | Target Strand |
N | CRISPR-associated protein, Cas5e family | Q47PJ4_THEFY 1-254
O | Nontarget Strand |
> close #3-4
> open 6c66
6c66 title:
CRISPR RNA-guided surveillance complex, pre-nicking [more info...]
Chain information for 6c66 #3
---
Chain | Description | UniProt
A | CRISPR-associated protein, Cse1 family | Q47PJ1_THEFY 1-549
B C D E F H | CRISPR-associated protein, Cse4 family | Q47PJ3_THEFY 1-373
G | CRISPR-associated helicase, Cas3 family | Q47PJ0_THEFY 1-944
I K | Uncharacterized protein | Q47PJ2_THEFY 1-244
J | crRNA |
L | Target strand |
M | CRISPR-associated protein, Cas5e family | Q47PJ4_THEFY 1-254
N | Nontarget strand |
O | CRISPR-associated protein, Cse3 family | Q47PJ5_THEFY 1-232
Non-standard residues in 6c66 #3
---
FE — Fe (III) ion
> hide #!3 atoms
> show #!3 cartoons
> open 5u0a
5u0a title:
CRISPR RNA-guided surveillance complex [more info...]
Chain information for 5u0a #4
---
Chain | Description | UniProt
A | CRISPR-associated protein, Cse3 family | Q47PJ5_THEFY 1-232
C | CRISPR-associated protein, Cse1 family | Q47PJ1_THEFY 1-549
D E F G H I | CRISPR-associated protein, Cse4 family | Q47PJ3_THEFY 1-373
J L | Cse2 | Q47PJ2_THEFY 1-244
K | crRNA |
M | Target Strand |
N | CRISPR-associated protein, Cas5e family | Q47PJ4_THEFY 1-254
O | Nontarget Strand |
> mmaker #4 to #3
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 6c66, chain A (#3) with 5u0a, chain C (#4), sequence alignment
score = 2681.6
RMSD between 494 pruned atom pairs is 0.680 angstroms; (across all 503 pairs:
0.759)
> hide #!3-4 atoms
> show #!3-4 cartoons
> color #3 #aea7d9ff
> color #3 #9a7fd9ff
> color #4 #d99b26ff
> open 5u07
5u07 title:
CRISPR RNA-guided surveillance complex [more info...]
Chain information for 5u07 #5
---
Chain | Description | UniProt
A | CRISPR-associated protein, Cse3 family | Q47PJ5_THEFY 1-232
B J | Cse2 | Q47PJ2_THEFY 1-244
C | CRISPR-associated protein, Cse1 family | Q47PJ1_THEFY 1-549
D E F G H I | CRISPR-associated protein, Cse4 family | Q47PJ3_THEFY 1-373
K | crRNA |
M | Target Strand |
N | CRISPR-associated protein, Cas5e family | Q47PJ4_THEFY 1-254
O | Nontarget Strand |
> mmaker #5 to #3
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 6c66, chain A (#3) with 5u07, chain C (#5), sequence alignment
score = 2643.2
RMSD between 346 pruned atom pairs is 0.711 angstroms; (across all 493 pairs:
4.435)
> hide #!3-5 atoms
> show #!3-5 cartoons
> color #5 #daef4fff
> color #5 #e2ef3dff
> hide #!3 models
> hide #!4 models
> hide #!5 models
> show #!3 models
> show #!4 models
> hide #3.3 models
> select add #3
36255 atoms, 37323 bonds, 154 pseudobonds, 4419 residues, 4 models selected
> cartoon style (#!3 & sel) modeHelix tube sides 20
> select subtract #3
Nothing selected
> hide #!4 models
> show #!5 models
> hide #!5 models
> show #!4 models
> hide #!4 models
> show #!5 models
> hide #!3 models
> show #!1 models
> mmaker #2 to #3
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 6c66, chain D (#3) with
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain A
(#2), sequence alignment score = 642.7
RMSD between 188 pruned atom pairs is 0.867 angstroms; (across all 346 pairs:
12.930)
> mmaker #1 to #3
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 6c66, chain E (#3) with MERGE_real_space_refined_002.pdb, chain D
(#1), sequence alignment score = 606.6
RMSD between 185 pruned atom pairs is 0.990 angstroms; (across all 346 pairs:
12.902)
> hide #!1,5 surfaces
> show #!1,5 cartoons
> color #1 #6dd704ff
> hide #!1 models
> show #!2 models
> hide #!2,5 surfaces
> show #!2,5 cartoons
> ui mousemode right "translate selected models"
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 2 models selected
> view matrix models
> #2,-0.48483,0.11946,0.86641,124.78,-0.80986,-0.43537,-0.39316,399.14,0.33024,-0.89229,0.30783,199.59
> view matrix models
> #2,-0.68354,0.34322,0.64419,152.49,-0.50999,-0.85596,-0.085086,373.16,0.5222,-0.38669,0.76012,34.977
> view matrix models
> #2,-0.8264,0.032948,0.56212,229.58,0.38482,-0.69574,0.60652,123.1,0.41107,0.71754,0.56228,-80.726
> view matrix models
> #2,-0.67696,-0.21964,0.70248,224.71,0.73486,-0.25516,0.62838,5.6857,0.041232,0.94162,0.33414,-27.481
> view matrix models
> #2,-0.67696,-0.21964,0.70248,201.56,0.73486,-0.25516,0.62838,5.095,0.041232,0.94162,0.33414,-35.053
> view matrix models
> #2,-0.76144,0.21092,0.61296,164.15,0.60086,-0.12518,0.78949,-17.024,0.24326,0.96945,-0.031416,-16.775
> view matrix models
> #2,-0.76144,0.21092,0.61296,155.29,0.60086,-0.12518,0.78949,-14.55,0.24326,0.96945,-0.031416,-10.835
> view matrix models
> #2,-0.76144,0.21092,0.61296,148.4,0.60086,-0.12518,0.78949,-20.284,0.24326,0.96945,-0.031416,-14.737
> select up
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 16 models selected
> select up
156107 atoms, 160499 bonds, 12 pseudobonds, 19239 residues, 20 models selected
> mmaker #2/j to #5/c
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 5u07, chain C (#5) with
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain J
(#2), sequence alignment score = 461.8
RMSD between 136 pruned atom pairs is 1.168 angstroms; (across all 444 pairs:
6.173)
> hide #!2 models
> select subtract #2
124229 atoms, 127708 bonds, 15296 residues, 30 models selected
> select add #3
124229 atoms, 127708 bonds, 154 pseudobonds, 15296 residues, 19 models
selected
> select add #4
124229 atoms, 127708 bonds, 287 pseudobonds, 15296 residues, 21 models
selected
> select subtract #4
95306 atoms, 97896 bonds, 154 pseudobonds, 11823 residues, 18 models selected
> select subtract #3
59051 atoms, 60573 bonds, 7404 residues, 14 models selected
> select add #5
59051 atoms, 60573 bonds, 83 pseudobonds, 7404 residues, 16 models selected
> select subtract #5
31370 atoms, 32136 bonds, 4001 residues, 13 models selected
> select subtract #1
12 models selected
> show #!1 models
> mmaker #1/H to #5/c
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 5u07, chain C (#5) with MERGE_real_space_refined_002.pdb, chain H
(#1), sequence alignment score = 501.2
RMSD between 130 pruned atom pairs is 1.203 angstroms; (across all 431 pairs:
5.956)
> hide #!1 models
> show #!4 models
> hide #!5 models
> hide #!4 models
> show #!1 models
> hide #!1 models
> show #!5 models
> hide #!5 models
> show #!4 models
> hide #!4 models
> show #!5 models
> show #!4 models
> hide #!4 models
> show #!1 models
> cartoon style #1,5 modeHelix tube sides 20
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 2 models selected
> select subtract #2
14 models selected
> select add #1
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> view matrix models
> #1,-0.68389,0.14022,0.71598,145.54,0.65296,-0.32016,0.6864,30.077,0.32548,0.93693,0.1274,-24.34
> view matrix models
> #1,-0.68322,0.076069,0.72624,152.85,0.67328,-0.31937,0.66686,29.637,0.28266,0.94457,0.16698,-24.476
> view matrix models
> #1,-0.66129,0.07846,0.74601,147.11,0.69996,-0.29304,0.65129,24.392,0.26971,0.95288,0.13886,-20.369
> view matrix models
> #1,-0.66129,0.07846,0.74601,144.95,0.69996,-0.29304,0.65129,19.609,0.26971,0.95288,0.13886,-19.863
> mmaker #1/H to #5/c
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 5u07, chain C (#5) with MERGE_real_space_refined_002.pdb, chain H
(#1), sequence alignment score = 501.2
RMSD between 130 pruned atom pairs is 1.203 angstroms; (across all 431 pairs:
5.956)
> hide #!5 models
> mmaker #1/H:365-400 to #5/c:412-445
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 5u07, chain C (#5) with MERGE_real_space_refined_002.pdb, chain H
(#1), sequence alignment score = 74.8
RMSD between 30 pruned atom pairs is 0.880 angstroms; (across all 33 pairs:
1.238)
> select up
31370 atoms, 32136 bonds, 4001 residues, 13 models selected
> select up
31370 atoms, 32136 bonds, 4001 residues, 13 models selected
> select up
31370 atoms, 32136 bonds, 4001 residues, 13 models selected
> mmaker #1/H to #5/c
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 5u07, chain C (#5) with MERGE_real_space_refined_002.pdb, chain H
(#1), sequence alignment score = 501.2
RMSD between 130 pruned atom pairs is 1.203 angstroms; (across all 431 pairs:
5.956)
> hide #!5 models
> show #!4 models
> select subtract #1
12 models selected
> hide #!1 models
> show #!2 models
> mmaker #2 to #4
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 5u0a, chain H (#4) with
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain B
(#2), sequence alignment score = 663.9
RMSD between 249 pruned atom pairs is 0.899 angstroms; (across all 345 pairs:
5.423)
> hide #!2 models
> show #!3 models
> show #!5 models
> hide #!4 models
> hide #!5 models
> show #!1 models
> show #!2 models
> cartoon style #1-2#3.1-2#!3 modeHelix tube sides 20
> hide #!1 models
> hide #!2 models
> show #!2 models
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20250113 AF predictions/stand.pdb"
Chain information for stand.pdb #6
---
Chain | Description
A | No description available
Computing secondary structure
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> cartoon style sel modeHelix tube sides 20
> select subtract #6
Nothing selected
> hide #6 models
> hide #!2 models
> hide #!3 models
> show #!4 models
> coulombic #!4
The following residues are missing heavy (non-hydrogen) atoms, which may
result in inaccurate electrostatics:
5u0a #4/A VAL 8
5u0a #4/A ARG 41
5u0a #4/A GLU 57
5u0a #4/A GLU 61
5u0a #4/A LEU 62
5u0a #4/A GLN 67
5u0a #4/A ARG 73
5u0a #4/A LEU 96
5u0a #4/A TYR 104
5u0a #4/A ILE 106
5u0a #4/A THR 111
5u0a #4/A LEU 114
5u0a #4/A LEU 140
5u0a #4/A TRP 149
5u0a #4/A GLU 159
5u0a #4/A LEU 160
5u0a #4/A LEU 161
5u0a #4/A SER 162
5u0a #4/A ILE 183
5u0a #4/A ARG 189
5u0a #4/A PHE 190
5u0a #4/A GLU 193
5u0a #4/A ILE 196
5u0a #4/A ASP 198
5u0a #4/C GLN 84
5u0a #4/C LYS 93
5u0a #4/C HIS 127
5u0a #4/C ILE 233
5u0a #4/C LEU 234
5u0a #4/C ILE 236
5u0a #4/C LEU 254
5u0a #4/C THR 359
5u0a #4/C VAL 364
5u0a #4/C THR 420
5u0a #4/C ASP 487
5u0a #4/I TYR 14
5u0a #4/I ASP 248
5u0a #4/L ASP 216
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for 5u0a_A SES surface #4.3: minimum, -11.24, mean 2.59,
maximum 19.50
Coulombic values for 5u0a_C SES surface #4.4: minimum, -22.80, mean -1.09,
maximum 14.95
Coulombic values for 5u0a_D SES surface #4.5: minimum, -14.41, mean -2.25,
maximum 14.14
Coulombic values for 5u0a_E SES surface #4.6: minimum, -16.21, mean -1.22,
maximum 17.68
Coulombic values for 5u0a_F SES surface #4.7: minimum, -16.74, mean -1.28,
maximum 14.64
Coulombic values for 5u0a_G SES surface #4.8: minimum, -16.31, mean -1.25,
maximum 15.05
Coulombic values for 5u0a_H SES surface #4.9: minimum, -23.69, mean -1.26,
maximum 15.79
Coulombic values for 5u0a_I SES surface #4.10: minimum, -18.58, mean -0.60,
maximum 15.32
Coulombic values for 5u0a_J SES surface #4.11: minimum, -15.75, mean 1.75,
maximum 14.73
Coulombic values for 5u0a_K SES surface #4.12: minimum, -23.18, mean -11.48,
maximum -2.36
Coulombic values for 5u0a_L SES surface #4.13: minimum, -10.27, mean 2.38,
maximum 17.74
Coulombic values for 5u0a_M SES surface #4.14: minimum, -21.24, mean -10.53,
maximum -1.03
Coulombic values for 5u0a_N SES surface #4.15: minimum, -13.34, mean 1.07,
maximum 15.94
Coulombic values for 5u0a_O SES surface #4.16: minimum, -19.08, mean -9.14,
maximum -1.26
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #!4 models
> show #!5 models
> coulombic #!5
The following residues are missing heavy (non-hydrogen) atoms, which may
result in inaccurate electrostatics:
5u07 #5/A THR 5
5u07 #5/A LEU 11
5u07 #5/A TYR 104
5u07 #5/A ILE 106
5u07 #5/A GLU 118
5u07 #5/A THR 121
5u07 #5/A GLN 122
5u07 #5/A TRP 149
5u07 #5/A GLU 159
5u07 #5/A LEU 161
5u07 #5/A ILE 183
5u07 #5/A LEU 223
5u07 #5/B SER 18
5u07 #5/B ARG 28
5u07 #5/B GLN 159
5u07 #5/C ASP 21
5u07 #5/C ASN 89
5u07 #5/C LEU 246
5u07 #5/C ASN 304
5u07 #5/C ASP 337
5u07 #5/C HIS 343
5u07 #5/C TYR 344
5u07 #5/C GLU 346
5u07 #5/C ARG 351
5u07 #5/C THR 359
5u07 #5/C GLN 363
5u07 #5/E GLU 141
5u07 #5/E HIS 220
5u07 #5/E ASP 331
5u07 #5/F ASP 331
5u07 #5/F LEU 346
5u07 #5/G ARG 289
5u07 #5/I TRP 43
5u07 #5/J ARG 16
5u07 #5/J SER 18
5u07 #5/J LYS 19
5u07 #5/J LEU 20
5u07 #5/J ILE 21
5u07 #5/J VAL 22
5u07 #5/J ASN 23
5u07 #5/J GLU 24
5u07 #5/J ARG 28
5u07 #5/J VAL 84
5u07 #5/J GLN 159
5u07 #5/J GLN 167
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for 5u07_A SES surface #5.3: minimum, -10.89, mean 4.41,
maximum 23.10
Coulombic values for 5u07_B SES surface #5.4: minimum, -11.50, mean 2.14,
maximum 12.93
Coulombic values for 5u07_C SES surface #5.5: minimum, -24.66, mean -1.35,
maximum 13.42
Coulombic values for 5u07_D SES surface #5.6: minimum, -17.90, mean -1.85,
maximum 12.61
Coulombic values for 5u07_E SES surface #5.7: minimum, -16.00, mean -0.79,
maximum 17.13
Coulombic values for 5u07_F SES surface #5.8: minimum, -17.86, mean -1.16,
maximum 15.32
Coulombic values for 5u07_G SES surface #5.9: minimum, -17.10, mean -1.41,
maximum 15.89
Coulombic values for 5u07_H SES surface #5.10: minimum, -18.26, mean -1.19,
maximum 14.41
Coulombic values for 5u07_I SES surface #5.11: minimum, -18.03, mean -0.37,
maximum 14.81
Coulombic values for 5u07_J SES surface #5.12: minimum, -11.18, mean 1.17,
maximum 12.29
Coulombic values for 5u07_K SES surface #5.13: minimum, -23.10, mean -11.41,
maximum -2.29
Coulombic values for 5u07_M SES surface #5.14: minimum, -20.42, mean -10.05,
maximum -0.97
Coulombic values for 5u07_N SES surface #5.15: minimum, -12.62, mean 0.72,
maximum 13.88
Coulombic values for 5u07_O SES surface #5.16: minimum, -18.75, mean -9.22,
maximum -0.59
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #!5 models
> show #!3 models
> coulombic #!3
The following residues are missing heavy (non-hydrogen) atoms, which may
result in inaccurate electrostatics:
6c66 #3/A THR 80
6c66 #3/A LYS 88
6c66 #3/A LYS 93
6c66 #3/A ARG 97
6c66 #3/A GLN 100
6c66 #3/A ASP 356
6c66 #3/A LYS 543
6c66 #3/B THR 62
6c66 #3/B ARG 63
6c66 #3/B ILE 66
6c66 #3/B ILE 69
6c66 #3/B LYS 71
6c66 #3/B ARG 72
6c66 #3/B GLU 75
6c66 #3/B ASP 79
6c66 #3/B ASP 81
6c66 #3/B ARG 88
6c66 #3/B LEU 119
6c66 #3/B ILE 124
6c66 #3/B LEU 127
6c66 #3/B ASP 132
6c66 #3/B ARG 135
6c66 #3/B ASP 136
6c66 #3/B ILE 150
6c66 #3/B LEU 151
6c66 #3/B THR 157
6c66 #3/B ARG 163
6c66 #3/B ASN 164
6c66 #3/B GLU 176
6c66 #3/B LEU 177
6c66 #3/B SER 218
6c66 #3/B ARG 233
6c66 #3/B ASP 240
6c66 #3/B ARG 241
6c66 #3/D THR 157
6c66 #3/D ASN 236
6c66 #3/E GLU 105
6c66 #3/G SER 219
6c66 #3/G THR 629
6c66 #3/G PHE 944
6c66 #3/I GLU 158
6c66 #3/N DA 21
6c66 #3/O GLN 47
6c66 #3/O ARG 59
6c66 #3/O ARG 113
6c66 #3/O ARG 123
6c66 #3/O ARG 141
6c66 #3/O SER 151
6c66 #3/O ASN 156
6c66 #3/O ILE 183
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for 6c66_A SES surface #3.4: minimum, -19.83, mean -1.72,
maximum 13.57
Coulombic values for 6c66_B SES surface #3.5: minimum, -22.52, mean -2.41,
maximum 13.13
Coulombic values for 6c66_C SES surface #3.6: minimum, -15.96, mean -1.16,
maximum 15.98
Coulombic values for 6c66_D SES surface #3.7: minimum, -16.61, mean -0.99,
maximum 15.30
Coulombic values for 6c66_E SES surface #3.8: minimum, -15.78, mean -0.82,
maximum 16.29
Coulombic values for 6c66_F SES surface #3.9: minimum, -15.28, mean -1.13,
maximum 15.29
Coulombic values for 6c66_G SES surface #3.10: minimum, -21.54, mean -2.52,
maximum 15.14
Coulombic values for 6c66_H SES surface #3.11: minimum, -15.59, mean -0.67,
maximum 14.48
Coulombic values for 6c66_I SES surface #3.12: minimum, -19.93, mean 1.56,
maximum 15.48
Coulombic values for 6c66_J SES surface #3.13: minimum, -22.95, mean -11.34,
maximum -2.12
Coulombic values for 6c66_K SES surface #3.14: minimum, -14.43, mean 1.67,
maximum 15.87
Coulombic values for 6c66_L SES surface #3.15: minimum, -21.32, mean -10.47,
maximum -1.18
Coulombic values for 6c66_M SES surface #3.16: minimum, -14.78, mean 0.86,
maximum 15.12
Coulombic values for 6c66_N SES surface #3.17: minimum, -20.28, mean -9.24,
maximum -1.60
Coulombic values for 6c66_O SES surface #3.18: minimum, -16.26, mean 1.89,
maximum 18.57
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #3.4 models
> show #3.4 models
> hide #3.5 models
> hide #3.7 models
> hide #3.6 models
> hide #3.8 models
> hide #3.9 models
> hide #3.10 models
> show #3.10 models
> hide #3.11 models
> hide #3.12 models
> hide #3.13 models
> hide #3.14 models
> hide #3.15 models
> hide #3.16 models
> hide #3.17 models
> hide #3.18 models
> close #3.5-9
> close #3.11-18
> hide #!3 models
> show #!4 models
> hide #4.3 models
> hide #4.4 models
> show #4.4 models
> hide #4.5 models
> hide #4.6 models
> hide #4.7 models
> hide #4.8 models
> hide #4.9 models
> hide #4.10 models
> hide #4.11 models
> hide #4.12 models
> hide #4.14 models
> hide #4.16 models
> hide #4.15 models
> show #4.15 models
> hide #4.13 models
> hide #4.15 models
> close #4.5-16
> close #4.3
> hide #!4 models
> show #!5 models
> hide #5.3 models
> hide #5.4 models
> hide #5.5 models
> show #5.5 models
> hide #5.6 models
> close #5.6-16
> show #!4 models
> hide #!5 models
> hide #!4 models
> show #!3 models
> hide #3.4 models
> show #3.4 models
> hide #3.10 models
> show #3.10 models
> hide #3.10 models
> hide #3.4 models
> show #3.10 models
> hide #!3 models
> show #!2 models
> hide #!2 models
> show #!3 models
> hide #3.10 models
> show #3.10 models
> hide #!3 models
> show #!2 models
> show #6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models #6,1,0,0,122.96,0,1,0,117.82,0,0,1,91.796
> view matrix models #6,1,0,0,103.22,0,1,0,140.29,0,0,1,119.36
> view matrix models
> #6,0.77583,-0.39524,0.49181,103.4,-0.020375,-0.79477,-0.60657,151.89,0.63061,0.46057,-0.62466,123.15
> view matrix models
> #6,0.77547,0.20699,0.59649,99.89,0.59313,-0.56266,-0.57585,150.47,0.21642,0.80035,-0.5591,121.21
> view matrix models
> #6,0.85592,0.49119,-0.16167,101.34,0.50171,-0.86454,0.029505,149.71,-0.12528,-0.10636,-0.9864,127.6
> view matrix models
> #6,0.075994,0.93407,0.3489,97.217,0.96773,0.015218,-0.25152,146.17,-0.24025,0.35676,-0.90278,124.91
> view matrix models
> #6,0.67367,0.46645,0.57323,98.659,0.25505,0.58126,-0.77272,145.39,-0.69363,0.66676,0.27261,118.85
> view matrix models
> #6,0.67559,-0.72601,-0.12842,107.52,0.70374,0.68694,-0.18129,142.48,0.21983,0.0321,0.97501,119.25
> view matrix models
> #6,0.64957,-0.51832,0.55624,103.81,0.66033,0.74723,-0.074844,141.77,-0.37685,0.41592,0.82764,117.95
> view matrix models
> #6,0.64957,-0.51832,0.55624,85.554,0.66033,0.74723,-0.074844,140.09,-0.37685,0.41592,0.82764,100.82
> show sel atoms
> view matrix models
> #6,0.65539,-0.58731,0.47491,86.102,0.62852,0.77277,0.088278,139.4,-0.41884,0.24063,0.8756,101.28
> hide sel atoms
> view matrix models
> #6,0.62232,-0.61919,0.47888,86.257,0.69823,0.71565,0.017952,139.95,-0.35382,0.3232,0.8777,100.83
> view matrix models
> #6,0.62232,-0.61919,0.47888,83.162,0.69823,0.71565,0.017952,124.7,-0.35382,0.3232,0.8777,129.61
> view matrix models
> #6,0.62232,-0.61919,0.47888,83.754,0.69823,0.71565,0.017952,129.48,-0.35382,0.3232,0.8777,154.51
> view matrix models
> #6,0.64671,-0.63996,0.41499,79.366,0.66796,0.73786,0.096923,137.28,-0.36824,0.21452,0.90465,150.09
> view matrix models
> #6,0.5968,-0.61071,0.52044,78.817,0.73801,0.67236,-0.057314,138.2,-0.31492,0.41829,0.85197,149.23
> view matrix models
> #6,0.5968,-0.61071,0.52044,78.369,0.73801,0.67236,-0.057314,141.93,-0.31492,0.41829,0.85197,146.23
> hide #6 models
> select subtract #6
Nothing selected
> hide #!2 models
> show #!3 models
> hide #3.10 models
> select #3/G
6469 atoms, 6620 bonds, 15 pseudobonds, 834 residues, 3 models selected
> color (#!3 & sel) cyan
> color (#!3 & sel) light sea green
> select add #3
36255 atoms, 37323 bonds, 154 pseudobonds, 4419 residues, 5 models selected
> select subtract #3
2 models selected
> show #6 models
> hide #6 models
> show #!2 models
> color #2 #bab71bff
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 2 models selected
> view matrix models
> #2,-0.71597,0.25826,0.64861,136.83,0.51165,-0.43798,0.73918,46.435,0.47498,0.86109,0.18144,-56.76
> view matrix models
> #2,-0.71597,0.25826,0.64861,128.98,0.51165,-0.43798,0.73918,50.86,0.47498,0.86109,0.18144,-63.181
> view matrix models
> #2,-0.71597,0.25826,0.64861,131.81,0.51165,-0.43798,0.73918,48.752,0.47498,0.86109,0.18144,-60.289
> view matrix models
> #2,-0.65814,0.15681,0.73639,125.74,0.68127,-0.29233,0.67113,12.828,0.32051,0.94337,0.085562,-36.359
> view matrix models
> #2,-0.65814,0.15681,0.73639,126.35,0.68127,-0.29233,0.67113,11.849,0.32051,0.94337,0.085562,-32.971
> hide #!2 models
> select subtract #2
14 models selected
> show #!4 models
> hide #!3 models
> show #!2 models
> hide #4.4 models
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 2 models selected
> view matrix models
> #2,-0.65814,0.15681,0.73639,125.51,0.68127,-0.29233,0.67113,9.7539,0.32051,0.94337,0.085562,-33.909
> view matrix models
> #2,-0.64817,0.13471,0.74949,125.42,0.70471,-0.26684,0.6574,4.6243,0.28855,0.95428,0.078026,-29.809
> view matrix models
> #2,-0.64817,0.13471,0.74949,126.8,0.70471,-0.26684,0.6574,3.3912,0.28855,0.95428,0.078026,-25.751
> view matrix models
> #2,-0.64817,0.13471,0.74949,127.71,0.70471,-0.26684,0.6574,1.5303,0.28855,0.95428,0.078026,-29.323
> view matrix models
> #2,-0.67296,0.059034,0.73732,143.94,0.70786,-0.23783,0.66511,-4.1983,0.21462,0.96951,0.11826,-26.521
> view matrix models
> #2,-0.67296,0.059034,0.73732,147.22,0.70786,-0.23783,0.66511,-3.687,0.21462,0.96951,0.11826,-21.742
> view matrix models
> #2,-0.62718,0.090911,0.77355,130.9,0.72148,-0.30636,0.62097,10.462,0.29344,0.94756,0.12655,-31.119
> view matrix models
> #2,-0.64068,-0.093598,0.76208,161.1,0.72549,-0.39877,0.56093,31.688,0.2514,0.91226,0.32339,-47.695
> view matrix models
> #2,-0.67864,-0.0098439,0.7344,158.39,0.62806,-0.52616,0.57332,62.399,0.38077,0.85033,0.36326,-63.047
> undo
[Repeated 1 time(s)]
> view matrix models
> #2,-0.62718,0.090911,0.77355,129.54,0.72148,-0.30636,0.62097,9.708,0.29344,0.94756,0.12655,-31.121
> view matrix models
> #2,-0.62718,0.090911,0.77355,128.71,0.72148,-0.30636,0.62097,8.562,0.29344,0.94756,0.12655,-32.588
> view matrix models
> #2,-0.62718,0.090911,0.77355,128.69,0.72148,-0.30636,0.62097,8.3743,0.29344,0.94756,0.12655,-32.921
> view matrix models
> #2,-0.62718,0.090911,0.77355,130.02,0.72148,-0.30636,0.62097,7.7485,0.29344,0.94756,0.12655,-33.783
> view matrix models
> #2,-0.61954,0.096077,0.77907,127.39,0.73021,-0.29364,0.6169,5.2248,0.28803,0.95108,0.11176,-31.425
> view matrix models
> #2,-0.61954,0.096077,0.77907,127.53,0.73021,-0.29364,0.6169,4.9436,0.28803,0.95108,0.11176,-31.982
> view matrix models
> #2,-0.60169,0.10709,0.79152,121.61,0.72969,-0.32934,0.59924,12.663,0.32485,0.93812,0.12002,-36.59
> hide #!4 models
> select subtract #2
14 models selected
> hide #!2 models
> show #!3 models
> select add #3
36255 atoms, 37323 bonds, 154 pseudobonds, 4419 residues, 4 models selected
> select subtract #3
2 models selected
> show #6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.5968,-0.61071,0.52044,78.442,0.73801,0.67236,-0.057314,140.17,-0.31492,0.41829,0.85197,147.86
> view matrix models
> #6,0.56985,-0.6304,0.52713,82.896,0.76488,0.64139,-0.059811,147.2,-0.30039,0.43727,0.84768,147.14
> view matrix models
> #6,0.56985,-0.6304,0.52713,82.385,0.76488,0.64139,-0.059811,147.09,-0.30039,0.43727,0.84768,147.55
> view matrix models
> #6,0.53453,-0.67432,0.50948,82.686,0.80238,0.59425,-0.055329,147.31,-0.26545,0.43837,0.8587,147.49
> view matrix models
> #6,0.53453,-0.67432,0.50948,82.286,0.80238,0.59425,-0.055329,149.71,-0.26545,0.43837,0.8587,146.37
> hide #6 models
> show #6 models
> view matrix models
> #6,0.53453,-0.67432,0.50948,81.89,0.80238,0.59425,-0.055329,150.06,-0.26545,0.43837,0.8587,143.18
> view matrix models
> #6,0.56181,-0.67168,0.48293,81.974,0.80094,0.58772,-0.11433,150.32,-0.20703,0.45103,0.86816,143.07
> view matrix models
> #6,0.5949,-0.64475,0.48,81.841,0.78498,0.59448,-0.17435,150.52,-0.17294,0.48051,0.85977,142.95
> view matrix models
> #6,0.59302,-0.64605,0.48057,81.845,0.78693,0.5914,-0.17603,150.54,-0.17048,0.48256,0.85911,142.94
> view matrix models
> #6,0.59302,-0.64605,0.48057,78.272,0.78693,0.5914,-0.17603,140.29,-0.17048,0.48256,0.85911,145.56
> view matrix models
> #6,0.59302,-0.64605,0.48057,84.268,0.78693,0.5914,-0.17603,139.63,-0.17048,0.48256,0.85911,139.96
> hide #6 models
> show #6 models
> hide #6 models
> show #6 models
> view matrix models
> #6,0.6029,-0.62883,0.491,84.137,0.7809,0.59119,-0.20173,139.73,-0.16342,0.50505,0.84748,139.89
> view matrix models
> #6,0.6029,-0.62883,0.491,83.164,0.7809,0.59119,-0.20173,140.01,-0.16342,0.50505,0.84748,139.16
> hide #!3 models
> show #!3 models
> show #!2 models
> hide #!3 models
> hide #!2 models
> show #!3 models
> hide #!3 models
> show #!3 models
> hide #6 models
> select #3/G
6469 atoms, 6620 bonds, 15 pseudobonds, 834 residues, 3 models selected
> style sel stick
Changed 6469 atom styles
> show sel atoms
> color sel byhetero
> select #3/A
4053 atoms, 4175 bonds, 1 pseudobond, 511 residues, 2 models selected
> style sel stick
Changed 4053 atom styles
> show sel atoms
> color sel byhetero
> select add #3
36255 atoms, 37323 bonds, 154 pseudobonds, 4419 residues, 5 models selected
> select subtract #3
2 models selected
> hide #!3 models
> show #!2 models
> show #6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.6029,-0.62883,0.491,83.426,0.7809,0.59119,-0.20173,142.49,-0.16342,0.50505,0.84748,138.16
> view matrix models
> #6,0.67074,-0.56184,0.4842,83.095,0.70182,0.69195,-0.16929,141.86,-0.23993,0.45337,0.85842,138.4
> view matrix models
> #6,0.67074,-0.56184,0.4842,82.518,0.70182,0.69195,-0.16929,143.36,-0.23993,0.45337,0.85842,135.38
> view matrix models
> #6,0.72918,-0.54151,0.4184,82.657,0.60842,0.79288,-0.034166,142.34,-0.31324,0.27948,0.90762,136.1
> view matrix models
> #6,0.47466,-0.8553,-0.20777,86.738,0.17134,-0.14175,0.97496,143.34,-0.86333,-0.49837,0.079262,143.41
> view matrix models
> #6,0.83645,-0.13468,-0.53123,84.206,-0.27534,-0.94139,-0.19488,152.06,-0.47385,0.30927,-0.82451,142.66
> view matrix models
> #6,0.93659,0.08024,-0.3411,82.345,-0.095442,-0.87821,-0.46865,152.76,-0.33717,0.47149,-0.81487,141.77
> view matrix models
> #6,0.93659,0.08024,-0.3411,66.503,-0.095442,-0.87821,-0.46865,155.11,-0.33717,0.47149,-0.81487,138.47
> view matrix models
> #6,0.86089,0.46458,-0.20744,64.017,0.45924,-0.53402,0.70988,148.68,0.21902,-0.70639,-0.67308,143.9
> view matrix models
> #6,0.88491,0.42446,-0.19175,69.061,0.43032,-0.58758,0.68525,154.53,0.17819,-0.6889,-0.70261,130.66
> view matrix models
> #6,0.92048,-0.35326,-0.16712,72.973,-0.015904,0.39343,-0.91922,155.74,0.39047,0.84878,0.35653,118.6
> view matrix models
> #6,0.56846,-0.7688,0.29293,73.402,0.82054,0.50391,-0.26982,152.51,0.059824,0.39374,0.91727,118.84
> view matrix models
> #6,0.76205,-0.64243,0.081015,73.534,0.5794,0.73239,0.35762,148.96,-0.28908,-0.22558,0.93035,122.04
> view matrix models
> #6,0.75694,-0.64793,0.085032,64.362,0.58855,0.73247,0.34219,147.02,-0.284,-0.20897,0.93578,134.53
> view matrix models
> #6,0.75382,-0.49991,0.42642,62.281,0.4997,0.85756,0.122,147.24,-0.42667,0.12112,0.89626,133
> show #!1 models
> mmaker #2/B to #1/C
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 MERGE_real_space_refined_002.pdb, chain C (#1) with
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain B
(#2), sequence alignment score = 2068.4
RMSD between 407 pruned atom pairs is 0.777 angstroms; (across all 420 pairs:
1.511)
> hide #!2 models
> hide #!1 models
> show #!2 models
> view matrix models
> #6,0.75382,-0.49991,0.42642,70.007,0.4997,0.85756,0.122,146.43,-0.42667,0.12112,0.89626,149.94
> view matrix models
> #6,0.81222,-0.46967,0.346,70.151,0.49163,0.87038,0.027392,146.73,-0.31402,0.14786,0.93783,149.63
> view matrix models
> #6,0.81222,-0.46967,0.346,71.494,0.49163,0.87038,0.027392,146.17,-0.31402,0.14786,0.93783,140.45
> view matrix models
> #6,0.81222,-0.46967,0.346,70.143,0.49163,0.87038,0.027392,144.86,-0.31402,0.14786,0.93783,140.15
> view matrix models
> #6,0.56712,-0.71377,-0.41098,74.368,-0.71055,-0.17164,-0.6824,153.18,0.41653,0.67902,-0.60451,143.23
> view matrix models
> #6,0.34983,-0.24352,-0.90461,73.885,-0.57126,-0.82077,3.5879e-05,153.87,-0.74249,0.51675,-0.42624,143.58
> view matrix models
> #6,0.6724,-0.30554,-0.67418,73.259,-0.3274,-0.93965,0.099324,154.06,-0.66384,0.15394,-0.73186,146.62
> view matrix models
> #6,0.93981,-0.33326,-0.075472,71.044,-0.32802,-0.94178,0.073847,154.17,-0.095688,-0.044646,-0.99441,148.56
> view matrix models
> #6,0.13327,-0.77522,0.61747,70.79,-0.31512,-0.62384,-0.71521,155.57,0.93965,-0.099264,-0.32743,146.09
> view matrix models
> #6,0.82051,0.25556,0.51132,65.761,-0.56834,0.26895,0.77759,145.25,0.061203,-0.92863,0.36592,147.84
> view matrix models
> #6,0.46354,-0.86301,0.20089,72.793,0.7668,0.27708,-0.579,150.21,0.44402,0.42243,0.79019,139.17
> view matrix models
> #6,-0.45193,0.33091,-0.82841,70.767,-0.070576,0.91248,0.40299,143.29,0.88926,0.24059,-0.38902,144.58
> view matrix models
> #6,0.96367,0.25724,-0.071949,67.98,-0.17658,0.41138,-0.8942,150.9,-0.20042,0.87441,0.44186,138.29
> view matrix models
> #6,0.54629,0.31144,-0.77754,70.497,-0.39034,-0.72668,-0.56531,155.54,-0.74109,0.61232,-0.27541,142.51
> view matrix models
> #6,0.49884,0.10563,-0.86023,71.886,-0.31361,-0.90329,-0.29278,155.39,-0.80796,0.41583,-0.41747,144.08
> view matrix models
> #6,0.38235,-0.22342,-0.8966,73.745,-0.54723,-0.83662,-0.024887,154.05,-0.74455,0.50016,-0.44214,143.73
> view matrix models
> #6,0.38235,-0.22342,-0.8966,64.208,-0.54723,-0.83662,-0.024887,157.41,-0.74455,0.50016,-0.44214,163.44
> view matrix models
> #6,0.38235,-0.22342,-0.8966,64.035,-0.54723,-0.83662,-0.024887,152.71,-0.74455,0.50016,-0.44214,164.06
> color sel byhetero
> coulombic sel
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for stand.pdb_A SES surface #6.1: minimum, -19.03, mean
-1.01, maximum 14.42
To also show corresponding color key, enter the above coulombic command and
add key true
> show sel surfaces
> select add #2
41483 atoms, 42584 bonds, 12 pseudobonds, 5225 residues, 4 models selected
> show sel surfaces
> coulombic sel
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_A SES
surface #2.2: minimum, -22.89, mean -2.13, maximum 12.44
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_B SES
surface #2.3: minimum, -19.22, mean -1.57, maximum 17.26
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_C SES
surface #2.4: minimum, -17.81, mean -1.38, maximum 17.52
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_D SES
surface #2.5: minimum, -19.84, mean -1.44, maximum 17.37
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_E SES
surface #2.6: minimum, -25.54, mean -1.07, maximum 15.87
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_F SES
surface #2.7: minimum, -30.85, mean -1.04, maximum 16.78
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_G SES
surface #2.8: minimum, -12.95, mean 1.67, maximum 12.27
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_H SES
surface #2.9: minimum, -11.77, mean 2.20, maximum 12.43
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_I SES
surface #2.10: minimum, -16.36, mean -0.43, maximum 13.84
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_J SES
surface #2.11: minimum, -18.88, mean -1.15, maximum 12.85
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_K SES
surface #2.12: minimum, -13.74, mean 2.48, maximum 15.14
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_L SES
surface #2.13: minimum, -15.05, mean -7.76, maximum -0.49
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_M SES
surface #2.14: minimum, -22.56, mean -10.24, maximum -1.10
Coulombic values for
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb_N SES
surface #2.15: minimum, -23.46, mean -11.85, maximum -2.57
Coulombic values for stand.pdb_A SES surface #6.1: minimum, -19.03, mean
-1.01, maximum 14.42
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #2.13 models
> hide #2.14 models
> hide #2.15 models
> hide #2.12 models
> hide #2.11 models
> show #2.11 models
> hide #2.10 models
> show #2.10 models
> hide #2.9 models
> hide #2.8 models
> hide #2.7 models
> hide #2.6 models
> hide #2.5 models
> hide #2.4 models
> hide #2.3 models
> hide #2.2 models
> close #2.2-9
> close #2.12-15
> hide #!6 models
> select subtract #6
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 5 models selected
> hide #!2 models
> show #!3 models
> show #3.4 models
> coulombic #!3
Coulombic values for 6c66_A SES surface #3.4: minimum, -19.83, mean -1.72,
maximum 13.57
Coulombic values for 6c66_B SES surface #3.5: minimum, -22.52, mean -2.41,
maximum 13.13
Coulombic values for 6c66_C SES surface #3.6: minimum, -15.96, mean -1.16,
maximum 15.98
Coulombic values for 6c66_D SES surface #3.7: minimum, -16.61, mean -0.99,
maximum 15.30
Coulombic values for 6c66_E SES surface #3.8: minimum, -15.78, mean -0.82,
maximum 16.29
Coulombic values for 6c66_F SES surface #3.9: minimum, -15.28, mean -1.13,
maximum 15.29
Coulombic values for 6c66_G SES surface #3.10: minimum, -21.54, mean -2.52,
maximum 15.14
Coulombic values for 6c66_H SES surface #3.11: minimum, -15.59, mean -0.67,
maximum 14.48
Coulombic values for 6c66_I SES surface #3.12: minimum, -19.93, mean 1.56,
maximum 15.48
Coulombic values for 6c66_J SES surface #3.13: minimum, -22.95, mean -11.34,
maximum -2.12
Coulombic values for 6c66_K SES surface #3.14: minimum, -14.43, mean 1.67,
maximum 15.87
Coulombic values for 6c66_L SES surface #3.15: minimum, -21.32, mean -10.47,
maximum -1.18
Coulombic values for 6c66_M SES surface #3.16: minimum, -14.78, mean 0.86,
maximum 15.12
Coulombic values for 6c66_N SES surface #3.17: minimum, -20.28, mean -9.24,
maximum -1.60
Coulombic values for 6c66_O SES surface #3.18: minimum, -16.26, mean 1.89,
maximum 18.57
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #3.1 models
> hide #3.2 models
> hide #3.4 models
> hide #3.5 models
> hide #3.17 models
> hide #3.18 models
> hide #3.16 models
> hide #3.15 models
> select subtract #2
2 models selected
> hide #3.6 models
> hide #3.7 models
> hide #3.8 models
> show #3.6 models
> hide #3.6 models
> show #3.5 models
> hide #3.5 models
> show #3.4 models
> hide #3.9 models
> hide #3.10 models
> show #3.10 models
> hide #3.11 models
> hide #3.12 models
> hide #3.13 models
> hide #3.14 models
> close #3.5-9
> close #3.11-18
> hide #3.10 models
> hide #3.4 models
> hide #!3 models
> show #!2 models
> show #!6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.57442,0.015474,-0.81842,62.944,-0.64036,-0.6143,-0.46106,153.32,-0.50988,0.78892,-0.34295,162.73
> view matrix models
> #6,0.57442,0.015474,-0.81842,56.419,-0.64036,-0.6143,-0.46106,152.91,-0.50988,0.78892,-0.34295,154.36
> view matrix models
> #6,0.96612,0.25507,-0.039404,52.954,-0.13227,0.35824,-0.92421,151.08,-0.22162,0.89811,0.37984,151.55
> view matrix models
> #6,0.96423,0.26397,-0.024263,52.862,-0.22179,0.75322,-0.61925,148.32,-0.14519,0.60248,0.78482,151.33
> view matrix models
> #6,0.96423,0.26397,-0.024263,67.266,-0.22179,0.75322,-0.61925,151.27,-0.14519,0.60248,0.78482,147.73
> hide sel surfaces
> view matrix models
> #6,0.9767,0.21422,-0.012579,60.403,-0.19603,0.86683,-0.45845,153.23,-0.087306,0.45023,0.88863,132.4
> show sel atoms
> view matrix models
> #6,0.9767,0.21422,-0.012579,55.487,-0.19603,0.86683,-0.45845,162.41,-0.087306,0.45023,0.88863,124.96
> view matrix models
> #6,0.94014,-0.26833,0.21006,56.502,0.28168,0.95884,-0.035849,161.08,-0.1918,0.092874,0.97703,125.9
> view matrix models
> #6,0.94014,-0.26833,0.21006,77.687,0.28168,0.95884,-0.035849,146.4,-0.1918,0.092874,0.97703,136.3
> view matrix models
> #6,0.94014,-0.26833,0.21006,70.782,0.28168,0.95884,-0.035849,146.82,-0.1918,0.092874,0.97703,129.77
> show sel surfaces
> view matrix models
> #6,0.32968,-0.76572,0.55225,71.07,0.91641,0.40017,0.0077951,149.4,-0.22697,0.50352,0.83364,128.61
> hide sel atoms
> view matrix models
> #6,-0.62373,-0.73904,0.2545,71.296,0.63747,-0.66939,-0.3815,154.88,0.45231,-0.075718,0.88864,131.26
> view matrix models
> #6,-0.8434,-0.44486,0.3013,69.776,0.28161,-0.84358,-0.45724,155.57,0.45758,-0.30079,0.83675,132.36
> view matrix models
> #6,0.21409,-0.45235,0.86576,68.593,0.28759,0.87622,0.3867,145.63,-0.93352,0.16619,0.31768,131.27
> view matrix models
> #6,0.056183,-0.97216,0.22748,72.857,0.88584,-0.056564,-0.46053,152.89,0.46057,0.22738,0.858,130.16
> view matrix models
> #6,0.34918,-0.90426,0.24574,72.746,0.92355,0.28774,-0.25351,150.8,0.15854,0.31547,0.9356,129.3
> view matrix models
> #6,0.93382,-0.3343,0.12736,71.34,0.30469,0.9298,0.20649,146.08,-0.18744,-0.15402,0.97013,130.79
> view matrix models
> #6,0.95819,0.0024637,-0.28612,71.499,-0.15473,0.84562,-0.51088,148.65,0.24069,0.53379,0.81064,128.93
> view matrix models
> #6,0.95819,0.0024637,-0.28612,71.484,-0.15473,0.84562,-0.51088,162.06,0.24069,0.53379,0.81064,117.71
> view matrix models
> #6,0.98271,0.17425,0.062508,69.557,-0.1204,0.85808,-0.4992,162,-0.14062,0.48304,0.86423,117.43
> view matrix models
> #6,0.94593,0.32397,0.01593,69.096,-0.30762,0.9116,-0.27268,160.82,-0.10286,0.25304,0.96197,118.03
> view matrix models
> #6,0.94593,0.32397,0.01593,71.564,-0.30762,0.9116,-0.27268,163.36,-0.10286,0.25304,0.96197,120.99
> view matrix models
> #6,0.88813,0.45958,0.0017482,71.026,-0.45678,0.88312,-0.10699,162.76,-0.050717,0.094227,0.99426,121.55
> view matrix models
> #6,0.88813,0.45958,0.0017482,73.699,-0.45678,0.88312,-0.10699,164.35,-0.050717,0.094227,0.99426,125.79
> view matrix models
> #6,0.88813,0.45958,0.0017482,70.411,-0.45678,0.88312,-0.10699,166.57,-0.050717,0.094227,0.99426,125.71
> view matrix models
> #6,0.87734,0.47986,0.0045889,70.311,-0.47988,0.87727,0.011059,166.15,0.0012811,-0.011905,0.99993,126.16
> view matrix models
> #6,0.87734,0.47986,0.0045889,71.41,-0.47988,0.87727,0.011059,165.45,0.0012811,-0.011905,0.99993,127.63
> view matrix models
> #6,0.87734,0.47986,0.0045889,68.645,-0.47988,0.87727,0.011059,165.64,0.0012811,-0.011905,0.99993,121.36
> view matrix models
> #6,0.87734,0.47986,0.0045889,66.649,-0.47988,0.87727,0.011059,168.93,0.0012811,-0.011905,0.99993,116.99
> view matrix models
> #6,0.86203,0.073145,0.50155,66.477,-0.1421,0.98473,0.10062,168.44,-0.48653,-0.158,0.85926,117.7
> view matrix models
> #6,0.92985,-0.11358,0.34996,67.826,0.059603,0.9851,0.16135,168.38,-0.36307,-0.12917,0.92277,117.45
> view matrix models
> #6,0.92985,-0.11358,0.34996,71.048,0.059603,0.9851,0.16135,167.85,-0.36307,-0.12917,0.92277,117.01
> view matrix models
> #6,0.92985,-0.11358,0.34996,73.542,0.059603,0.9851,0.16135,160.6,-0.36307,-0.12917,0.92277,114.69
> view matrix models
> #6,0.92985,-0.11358,0.34996,74.632,0.059603,0.9851,0.16135,148.41,-0.36307,-0.12917,0.92277,123.02
> view matrix models
> #6,0.95545,-0.023361,0.29424,74.491,-0.039913,0.97748,0.20721,148.2,-0.29246,-0.20972,0.933,123.36
> view matrix models
> #6,0.95545,-0.023361,0.29424,77.438,-0.039913,0.97748,0.20721,141.73,-0.29246,-0.20972,0.933,124.55
> view matrix models
> #6,0.95545,-0.023361,0.29424,73.297,-0.039913,0.97748,0.20721,142.4,-0.29246,-0.20972,0.933,134.85
> view matrix models
> #6,0.95545,-0.023361,0.29424,69.761,-0.039913,0.97748,0.20721,148.26,-0.29246,-0.20972,0.933,139.77
> view matrix models
> #6,0.95545,-0.023361,0.29424,70.015,-0.039913,0.97748,0.20721,148.74,-0.29246,-0.20972,0.933,140.54
> view matrix models
> #6,0.96605,0.026025,0.25704,69.959,-0.058716,0.99099,0.12034,148.99,-0.25159,-0.13135,0.95888,140.17
> view matrix models
> #6,0.96605,0.026025,0.25704,70.41,-0.058716,0.99099,0.12034,151.82,-0.25159,-0.13135,0.95888,136.56
> view matrix models
> #6,0.96605,0.026025,0.25704,68.498,-0.058716,0.99099,0.12034,153.54,-0.25159,-0.13135,0.95888,133.41
> view matrix models
> #6,0.96605,0.026025,0.25704,66.736,-0.058716,0.99099,0.12034,156.66,-0.25159,-0.13135,0.95888,129.25
> view matrix models
> #6,0.96605,0.026025,0.25704,69.162,-0.058716,0.99099,0.12034,158.59,-0.25159,-0.13135,0.95888,131.49
> view matrix models
> #6,0.94285,0.20736,0.26084,68.463,-0.18503,0.97681,-0.10771,159.36,-0.27712,0.053293,0.95936,130.85
> view matrix models
> #6,0.94285,0.20736,0.26084,67.542,-0.18503,0.97681,-0.10771,158.96,-0.27712,0.053293,0.95936,135.86
> view matrix models
> #6,0.94285,0.20736,0.26084,68.692,-0.18503,0.97681,-0.10771,158.52,-0.27712,0.053293,0.95936,134.84
> view matrix models
> #6,0.94285,0.20736,0.26084,68.326,-0.18503,0.97681,-0.10771,161.71,-0.27712,0.053293,0.95936,136.57
> view matrix models
> #6,0.9708,0.19624,0.13801,68.835,-0.18497,0.97858,-0.090359,161.64,-0.15278,0.062193,0.9863,136.53
> view matrix models
> #6,0.9708,0.19624,0.13801,68.54,-0.18497,0.97858,-0.090359,161.61,-0.15278,0.062193,0.9863,134.34
> hide sel surfaces
> view matrix models
> #6,0.9708,0.19624,0.13801,69.938,-0.18497,0.97858,-0.090359,162.16,-0.15278,0.062193,0.9863,132.31
> view matrix models
> #6,0.9708,0.19624,0.13801,67.83,-0.18497,0.97858,-0.090359,159.41,-0.15278,0.062193,0.9863,129.55
> undo
> select subtract #6
1 model selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.9708,0.19624,0.13801,72.699,-0.18497,0.97858,-0.090359,163.77,-0.15278,0.062193,0.9863,133.15
> show sel surfaces
> hide sel surfaces
> view matrix models
> #6,0.9708,0.19624,0.13801,71.606,-0.18497,0.97858,-0.090359,164.3,-0.15278,0.062193,0.9863,133.21
> view matrix models
> #6,0.96864,0.20177,0.14497,71.551,-0.19104,0.97793,-0.084586,164.28,-0.15884,0.054238,0.98581,133.26
> view matrix models
> #6,0.96727,0.18827,0.17013,71.524,-0.15958,0.97261,-0.16902,164.63,-0.19729,0.13634,0.97082,132.9
> view matrix models
> #6,0.96012,0.2182,0.17481,71.353,-0.2005,0.97311,-0.11342,164.42,-0.19485,0.073848,0.97805,133.19
> view matrix models
> #6,0.96012,0.2182,0.17481,70.501,-0.2005,0.97311,-0.11342,164.84,-0.19485,0.073848,0.97805,132.93
> show sel surfaces
> view matrix models
> #6,0.97419,0.18126,0.13452,70.805,-0.16443,0.97815,-0.12724,164.9,-0.15464,0.10184,0.98271,132.83
> view matrix models
> #6,0.97419,0.18126,0.13452,70.442,-0.16443,0.97815,-0.12724,165.11,-0.15464,0.10184,0.98271,133.05
> hide sel surfaces
> hide #!6 models
> hide #!2 models
> show #!3 models
> select subtract #6
1 model selected
> show #!3 surfaces
> hide #!3 models
> show #!3 models
> hide #!3 surfaces
> hide #!3 models
> show #!2 models
> show #!6 models
> show #!2,6 surfaces
> hide #!2 models
> show #!2 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> hide sel surfaces
> view matrix models
> #6,0.94908,0.24495,0.1981,69.872,-0.20791,0.95946,-0.19028,165.46,-0.23668,0.13941,0.96153,132.95
> view matrix models
> #6,0.94908,0.24495,0.1981,68.474,-0.20791,0.95946,-0.19028,164.69,-0.23668,0.13941,0.96153,133.87
> view matrix models
> #6,0.93675,0.21308,0.27768,68.333,-0.17303,0.97154,-0.1618,164.51,-0.30425,0.10352,0.94695,134.12
> view matrix models
> #6,0.93675,0.21308,0.27768,67.946,-0.17303,0.97154,-0.1618,163.65,-0.30425,0.10352,0.94695,135.47
> select subtract #6
1 model selected
> hide #!6 models
> hide #!2 models
> show #!3 models
> hide #3.4 models
> show #3.4 models
> show #!3 surfaces
> hide #3.5 models
> hide #3.6 models
> hide #3.7 models
> hide #3.8 models
> hide #3.9 models
> hide #3.11 models
> hide #3.12 models
> hide #3.13 models
> hide #3.14 models
> hide #3.15 models
> hide #3.16 models
> hide #3.17 models
> hide #3.18 models
> hide #3.10 models
> hide #3.4 models
> hide #!3 models
> show #!2 models
> hide #!2 models
> show #!3 models
> show #3.4 models
> hide #3.4 models
> show #!2 models
> hide #!3 models
> show #!6 models
> hide #6.1 models
> show #6.1 models
> show #!2,6 surfaces
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.97124,-0.037384,0.23516,69.131,0.10994,0.94644,-0.3036,164.48,-0.21121,0.32072,0.92332,134.76
> view matrix models
> #6,0.97124,-0.037384,0.23516,67.197,0.10994,0.94644,-0.3036,157.63,-0.21121,0.32072,0.92332,133.31
> view matrix models
> #6,0.97124,-0.037384,0.23516,68.398,0.10994,0.94644,-0.3036,159.47,-0.21121,0.32072,0.92332,133.8
> view matrix models
> #6,0.97124,-0.037384,0.23516,67.175,0.10994,0.94644,-0.3036,158.84,-0.21121,0.32072,0.92332,136.37
> view matrix models
> #6,0.97124,-0.037384,0.23516,67.581,0.10994,0.94644,-0.3036,159.12,-0.21121,0.32072,0.92332,136.66
> view matrix models
> #6,0.97124,-0.037384,0.23516,55.921,0.10994,0.94644,-0.3036,159.28,-0.21121,0.32072,0.92332,144.42
> view matrix models
> #6,0.99631,0.013523,0.084742,56.279,0.034964,0.83785,-0.54478,160.52,-0.078369,0.54573,0.83429,143.95
> view matrix models
> #6,0.99631,0.013523,0.084742,51.208,0.034964,0.83785,-0.54478,164.33,-0.078369,0.54573,0.83429,138.52
> view matrix models
> #6,0.95561,-0.26261,0.13362,52.108,0.091859,-0.16535,-0.98195,169.97,0.27996,0.95063,-0.13389,140.66
> hide #6.1 models
> select subtract #6.1
1 model selected
> show #6.1 models
> hide #6.1 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.95561,-0.26261,0.13362,58.424,0.091859,-0.16535,-0.98195,181.51,0.27996,0.95063,-0.13389,143.77
> view matrix models
> #6,0.97893,-0.19278,0.067382,58.316,0.10677,0.20189,-0.97357,179.58,0.17408,0.96025,0.21822,142.38
> view matrix models
> #6,0.94512,-0.28131,0.16618,58.397,0.25601,0.3216,-0.91161,178.7,0.20301,0.90412,0.37597,142.06
> view matrix models
> #6,0.58136,-0.76966,0.26391,60.603,0.2423,-0.14588,-0.95917,181.3,0.77673,0.62157,0.10168,144.47
> view matrix models
> #6,0.83862,-0.52324,0.15147,59.721,0.25181,0.1258,-0.95956,179.9,0.48302,0.84285,0.23726,142.86
> view matrix models
> #6,0.83862,-0.52324,0.15147,65.323,0.25181,0.1258,-0.95956,180.96,0.48302,0.84285,0.23726,142.89
> view matrix models
> #6,0.95786,-0.28621,0.024104,64.571,0.12152,0.32779,-0.9369,179.86,0.26025,0.90036,0.34875,142.2
> view matrix models
> #6,0.95786,-0.28621,0.024104,69.081,0.12152,0.32779,-0.9369,179.6,0.26025,0.90036,0.34875,145.25
> view matrix models
> #6,0.99166,-0.12718,0.020762,68.268,0.078066,0.46469,-0.88202,178.69,0.10253,0.87629,0.47075,144.93
> view matrix models
> #6,0.99166,-0.12718,0.020762,71.296,0.078066,0.46469,-0.88202,178.16,0.10253,0.87629,0.47075,142.07
> view matrix models
> #6,0.99681,-0.079703,-0.0035541,71.144,0.03998,0.53757,-0.84227,177.64,0.069042,0.83944,0.53904,142
> view matrix models
> #6,0.99716,-0.074257,-0.012303,71.15,0.031711,0.56269,-0.82606,177.45,0.068264,0.82332,0.56345,141.99
> view matrix models
> #6,0.99716,-0.074257,-0.012303,73.013,0.031711,0.56269,-0.82606,179.07,0.068264,0.82332,0.56345,139.72
> view matrix models
> #6,0.99137,-0.10112,0.083463,72.783,0.12388,0.5138,-0.84892,179.4,0.042957,0.85193,0.52189,139.74
> view matrix models
> #6,0.97472,-0.16585,0.14971,72.864,0.21862,0.56975,-0.79221,178.87,0.046091,0.80491,0.5916,139.71
> view matrix models
> #6,0.97472,-0.16585,0.14971,66.388,0.21862,0.56975,-0.79221,177,0.046091,0.80491,0.5916,139.85
> view matrix models
> #6,0.97472,-0.16585,0.14971,65.891,0.21862,0.56975,-0.79221,170.48,0.046091,0.80491,0.5916,140.2
> view matrix models
> #6,0.96533,-0.18599,0.18318,65.867,0.261,0.70116,-0.66352,169.3,-0.0050305,0.68832,0.72539,140.29
> view matrix models
> #6,0.96533,-0.18599,0.18318,66.511,0.261,0.70116,-0.66352,168.3,-0.0050305,0.68832,0.72539,143.24
> show #6.1 models
> select subtract #6.1
1 model selected
> hide #6.1 models
> show #6.1 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.94443,-0.2328,0.23207,66.506,0.32652,0.74573,-0.58075,167.87,-0.03786,0.62426,0.7803,143.27
> view matrix models
> #6,0.95088,-0.20342,0.23333,66.389,0.30346,0.76132,-0.57298,167.76,-0.061086,0.61564,0.78566,143.27
> view matrix models
> #6,0.95088,-0.20342,0.23333,66.524,0.30346,0.76132,-0.57298,165.1,-0.061086,0.61564,0.78566,141.46
> view matrix models
> #6,0.95088,-0.20342,0.23333,65.026,0.30346,0.76132,-0.57298,165.15,-0.061086,0.61564,0.78566,142.44
> hide #!6 models
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
> select subtract #6
1 model selected
> show #!6 models
> hide #6.1 models
> hide #!6 models
> hide #!2 models
> show #!3 models
> show #3.4 models
> lighting simple
> lighting soft
> hide #!3 models
> show #!4 models
> show #4.4 models
> hide #!4 models
> show #!2 models
> select add #2.2
3188 atoms, 417 residues, 1 model selected
> select add #2.3
6402 atoms, 837 residues, 2 models selected
> select add #2.4
9638 atoms, 1260 residues, 3 models selected
> select add #2.5
12874 atoms, 1683 residues, 4 models selected
> select add #2.6
16040 atoms, 2097 residues, 5 models selected
> select add #2.7
19049 atoms, 2489 residues, 6 models selected
> select add #2.8
20341 atoms, 2649 residues, 7 models selected
> select add #2.9
21610 atoms, 2806 residues, 8 models selected
> select add #2.12
23365 atoms, 3034 residues, 9 models selected
> select add #2.13
23531 atoms, 3042 residues, 10 models selected
> select add #2.14
24329 atoms, 3081 residues, 11 models selected
> select add #2.15
25638 atoms, 3142 residues, 12 models selected
> hide sel surfaces
> hide #2.10 models
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 14 models selected
> select subtract #2
14 models selected
> show #!6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> show #6.1 models
> view matrix models
> #6,0.93837,0.10489,0.32933,63.433,-0.053,0.98524,-0.16277,162.49,-0.34154,0.13528,0.93008,143.63
> view matrix models
> #6,0.93837,0.10489,0.32933,64.697,-0.053,0.98524,-0.16277,156.83,-0.34154,0.13528,0.93008,145.33
> view matrix models
> #6,0.93837,0.10489,0.32933,64.315,-0.053,0.98524,-0.16277,155.51,-0.34154,0.13528,0.93008,143.28
> view matrix models
> #6,0.95344,-0.00022601,0.30157,64.849,0.075634,0.96822,-0.2384,155.95,-0.29193,0.25011,0.92316,142.89
> select subtract #6
1 model selected
> ui tool show "Side View"
> save /Users/xuchengtao/Desktop/image478.png supersample 3
> hide #!6.1 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> show sel atoms
> select subtract #6.1
1 model selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> select subtract #6
1 model selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.95344,-0.00022601,0.30157,67.428,0.075634,0.96822,-0.2384,156.45,-0.29193,0.25011,0.92316,143.3
> select subtract #6.1
1 model selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.95344,-0.00022601,0.30157,67.843,0.075634,0.96822,-0.2384,155.19,-0.29193,0.25011,0.92316,142.75
> view matrix models
> #6,0.95344,-0.00022601,0.30157,69.787,0.075634,0.96822,-0.2384,154.99,-0.29193,0.25011,0.92316,135.85
> view matrix models
> #6,0.95344,-0.00022601,0.30157,71.259,0.075634,0.96822,-0.2384,153.51,-0.29193,0.25011,0.92316,134.75
> select subtract #6.1
1 model selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> select subtract #6
1 model selected
> save /Users/xuchengtao/Desktop/image479.png supersample 3
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> combine #6
> hide #!6 models
> select add #7
19210 atoms, 19586 bonds, 2564 residues, 3 models selected
> select subtract #6
9605 atoms, 9793 bonds, 1282 residues, 2 models selected
> rainbow sel
> hide sel atoms
> select subtract #7
Nothing selected
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
——— End of log from Mon Mar 2 20:22:33 2026 ———
> view name session-start
opened ChimeraX session
> hide #7 models
> show #7 models
> show #7#!2 surfaces
> hide #!2,7 surfaces
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 3 models selected
> select subtract #2
14 models selected
> open "/Users/xuchengtao/Documents/Building models undergoing/20250505 I-E
> apo/all_251219.pdb"
Summary of feedback from opening /Users/xuchengtao/Documents/Building models
undergoing/20250505 I-E apo/all_251219.pdb
---
warnings | Start residue of secondary structure not found: HELIX 1 1 LYS A 33 ALA A 43 1 11
Start residue of secondary structure not found: HELIX 2 2 PRO A 92 THR A 97 1
6
Start residue of secondary structure not found: HELIX 3 3 HIS A 99 ASP A 110 1
12
Start residue of secondary structure not found: HELIX 4 4 GLY A 114 SER A 116
1 3
Start residue of secondary structure not found: HELIX 5 5 ARG A 172 GLU A 183
1 12
165 messages similar to the above omitted
End residue of secondary structure not found: SHEET 2 2 1 LEU A 65 ARG A 69 0
Start residue of secondary structure not found: SHEET 3 3 1 LYS A 75 VAL A 83
0
Start residue of secondary structure not found: SHEET 4 4 1 ARG A 87 PRO A 89
0
Start residue of secondary structure not found: SHEET 5 5 1 GLU A 121 GLU A
123 0
Start residue of secondary structure not found: SHEET 6 6 1 ILE A 132 THR A
134 0
Start residue of secondary structure not found: SHEET 7 7 1 LEU A 141 SER A
143 0
1 messages similar to the above omitted
End residue of secondary structure not found: SHEET 9 9 1 ALA A 161 GLY A 169
0
Start residue of secondary structure not found: SHEET 10 10 1 THR A 203 PRO A
208 0
Start residue of secondary structure not found: SHEET 11 11 1 TRP A 237 SER A
242 0
Start residue of secondary structure not found: SHEET 12 12 1 ALA A 250 VAL A
252 0
Start residue of secondary structure not found: SHEET 13 13 1 GLN A 255 HIS A
258 0
Start residue of secondary structure not found: SHEET 14 14 1 ARG A 265 ALA A
267 0
47 messages similar to the above omitted
Chain information for all_251219.pdb
---
Chain | Description
8.1/A | No description available
8.2/A | No description available
8.4/A 8.5/A 8.6/A | No description available
8.7/A | No description available
8.8/A | No description available
8.9/A | No description available
8.10/A | No description available
8.11/A | No description available
8.3/B | No description available
Computing secondary structure
> select add #8
29422 atoms, 30140 bonds, 5 pseudobonds, 3739 residues, 17 models selected
> select subtract #8
Nothing selected
> hide #8.1 models
> hide #!8.2 models
> show #!8.2 models
> show #8.1 models
> select add #8
29422 atoms, 30140 bonds, 5 pseudobonds, 3739 residues, 17 models selected
> ui mousemode right "translate selected models"
> view matrix models #8,1,0,0,23.052,0,1,0,12.255,0,0,1,-0.27371
> view matrix models #8,1,0,0,8.1073,0,1,0,12.43,0,0,1,-16.335
> view matrix models
> #8,-0.47605,0.87485,-0.089455,106.89,-0.87815,-0.47837,-0.0051047,331.22,-0.047258,0.076124,0.99598,-15.867
> view matrix models
> #8,-0.47605,0.87485,-0.089455,129.25,-0.87815,-0.47837,-0.0051047,303.52,-0.047258,0.076124,0.99598,63.539
> view matrix models
> #8,-0.80337,0.58959,-0.083512,209.75,-0.48883,-0.57289,0.65791,180.23,0.34005,0.56937,0.74845,-21.854
> view matrix models
> #8,-0.59688,0.14575,0.78898,135.66,0.72291,0.52428,0.45004,-101.53,-0.34805,0.83898,-0.41829,175.06
> view matrix models
> #8,-0.59688,0.14575,0.78898,128.53,0.72291,0.52428,0.45004,-123.18,-0.34805,0.83898,-0.41829,211.29
> view matrix models
> #8,-0.066312,0.18,0.98143,34.641,0.98738,-0.12991,0.090542,-29.962,0.1438,0.97505,-0.16912,95.673
> cartoon style (#8.1,3,8-11#!8.2,4-7 & sel) modeHelix tube sides 20
> view matrix models
> #8,-0.066312,0.18,0.98143,40.77,0.98738,-0.12991,0.090542,5.5925,0.1438,0.97505,-0.16912,30.345
> view matrix models
> #8,-0.23998,0.23931,0.94082,61.663,0.90516,-0.29511,0.30594,10.047,0.35086,0.92501,-0.14579,5.9962
> view matrix models
> #8,-0.23998,0.23931,0.94082,66.105,0.90516,-0.29511,0.30594,15.166,0.35086,0.92501,-0.14579,0.33371
> mmaker #8 to #2
No matrix compatible with both reference structure and all match structures
> view matrix models
> #8,-0.43793,-0.0067132,0.89898,127.53,0.86148,-0.28905,0.4175,7.4158,0.25705,0.95729,0.13237,-25.092
> view matrix models
> #8,-0.43793,-0.0067132,0.89898,125.18,0.86148,-0.28905,0.4175,-34.179,0.25705,0.95729,0.13237,9.6447
> view matrix models
> #8,-0.43793,-0.0067132,0.89898,132.26,0.86148,-0.28905,0.4175,-57.743,0.25705,0.95729,0.13237,27.339
> view matrix models
> #8,-0.45675,-0.01941,0.88939,136.85,0.85392,-0.28986,0.43221,-58.038,0.2494,0.95687,0.14896,25.218
> view matrix models
> #8,-0.45675,-0.01941,0.88939,100.92,0.85392,-0.28986,0.43221,-10.074,0.2494,0.95687,0.14896,-26.039
> view matrix models
> #8,-0.29121,-0.094845,0.95195,80.996,0.89174,-0.38722,0.23421,20.811,0.3464,0.9171,0.19734,-39.663
> view matrix models
> #8,-0.29121,-0.094845,0.95195,93.761,0.89174,-0.38722,0.23421,43.303,0.3464,0.9171,0.19734,-31.919
> view matrix models
> #8,-0.40751,0.038729,0.91238,96.708,0.85418,-0.33719,0.39583,22.801,0.32298,0.94064,0.10433,-20.861
> view matrix models
> #8,-0.48413,-0.0021604,0.87499,116.74,0.79672,-0.4145,0.4398,35.362,0.36174,0.91005,0.20239,-33.7
> view matrix models
> #8,-0.53206,-0.02434,0.84635,129.9,0.75617,-0.46337,0.46205,45.693,0.38093,0.88583,0.26495,-39.851
> view matrix models
> #8,-0.61881,-0.0091684,0.78548,146.92,0.73106,-0.37261,0.57159,24.058,0.28744,0.92794,0.23728,-29.436
> view matrix models
> #8,-0.61881,-0.0091684,0.78548,150.07,0.73106,-0.37261,0.57159,31.339,0.28744,0.92794,0.23728,-25.629
> hide #!2 models
> hide #!7 models
> show #!7 models
> hide #!7 models
> show #!6 models
> combine #6
> hide #!6 models
> select subtract #8
Nothing selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> select subtract #9
Nothing selected
> select add #8
29422 atoms, 30140 bonds, 5 pseudobonds, 3739 residues, 17 models selected
> hide #9 models
> coulombic sel
The following residues are missing heavy (non-hydrogen) atoms, which may
result in inaccurate electrostatics:
all_251219.pdb #8.3/B A -14
all_251219.pdb #8.3/B U -13
all_251219.pdb #8.3/B G -12
all_251219.pdb #8.3/B G -11
all_251219.pdb #8.3/B A -10
all_251219.pdb #8.3/B C -9
all_251219.pdb #8.3/B C -8
all_251219.pdb #8.3/B C -7
all_251219.pdb #8.3/B G -6
all_251219.pdb #8.3/B A -5
all_251219.pdb #8.3/B G -4
all_251219.pdb #8.3/B G -3
all_251219.pdb #8.3/B U -2
all_251219.pdb #8.3/B G -1
all_251219.pdb #8.3/B G 0
all_251219.pdb #8.3/B U 1
all_251219.pdb #8.3/B G 2
all_251219.pdb #8.3/B A 3
all_251219.pdb #8.3/B C 4
all_251219.pdb #8.3/B G 5
all_251219.pdb #8.3/B C 6
all_251219.pdb #8.3/B C 7
all_251219.pdb #8.3/B C 8
all_251219.pdb #8.3/B A 9
all_251219.pdb #8.3/B U 10
all_251219.pdb #8.3/B G 11
all_251219.pdb #8.3/B U 12
all_251219.pdb #8.3/B C 13
all_251219.pdb #8.3/B C 14
all_251219.pdb #8.3/B C 15
all_251219.pdb #8.3/B G 16
all_251219.pdb #8.3/B C 17
all_251219.pdb #8.3/B A 18
all_251219.pdb #8.3/B G 19
all_251219.pdb #8.3/B C 20
all_251219.pdb #8.3/B C 21
all_251219.pdb #8.3/B C 22
all_251219.pdb #8.3/B G 23
all_251219.pdb #8.3/B U 24
all_251219.pdb #8.3/B G 25
all_251219.pdb #8.3/B G 26
Using Amber 20 recommended default charges and atom types for standard
residues
copy of all_251219.pdb #/B G -1 RG
Nonstandard name for heavy atom copy of all_251219.pdb #/B G -1 .
> close #8
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20250505 I-E apo/MERGE.pdb"
Chain information for MERGE.pdb #8
---
Chain | Description
A | No description available
B | No description available
C D E F G I | No description available
H | No description available
J K | No description available
L | No description available
> show #9 models
> hide #9 models
> show #8 cartoons
Computing secondary structure
> hide #8 atoms
> cartoon style #8 modeHelix tube sides 20
> show #9 models
> hide #9 models
> show #!2 models
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 2 models selected
> select subtract #2
14 models selected
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> view matrix models
> #8,0.30539,0.33129,-0.89274,159.57,0.33816,-0.91415,-0.22356,240.34,-0.89016,-0.23362,-0.3912,323.91
> view matrix models
> #8,0.50653,0.10085,-0.8563,158.97,0.51094,-0.83509,0.20389,153.46,-0.69452,-0.5408,-0.47452,349.22
> view matrix models
> #8,-0.6648,0.46756,0.58261,90.129,0.56636,-0.19309,0.80122,-14.542,0.48711,0.86261,-0.13644,-41.952
> view matrix models
> #8,-0.6648,0.46756,0.58261,99.514,0.56636,-0.19309,0.80122,14.345,0.48711,0.86261,-0.13644,-19.221
> view matrix models
> #8,-0.6648,0.46756,0.58261,97.246,0.56636,-0.19309,0.80122,4.512,0.48711,0.86261,-0.13644,21.285
> view matrix models
> #8,-0.59547,-0.045852,0.80207,130.07,0.78442,0.18241,0.5928,-49.941,-0.17348,0.98215,-0.072652,86.644
> mmaker #8 to #2
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
merged_251009_real_space_refined_006_real_space_refined_002_best.pdb, chain J
(#2) with MERGE.pdb, chain H (#8), sequence alignment score = 2455.9
RMSD between 333 pruned atom pairs is 0.626 angstroms; (across all 500 pairs:
4.873)
> view matrix models
> #8,-0.66416,0.035737,0.74674,149.66,0.68973,-0.35603,0.63049,29.715,0.28839,0.93379,0.21181,-25.855
> view matrix models
> #8,-0.70719,0.10291,0.69949,152.25,0.64475,-0.31215,0.69776,21.563,0.29015,0.94444,0.1544,-20.436
> view matrix models
> #8,-0.7067,0.10212,0.70011,152.22,0.6453,-0.31271,0.69699,21.658,0.29011,0.94434,0.15509,-20.502
> view matrix models
> #8,-0.7067,0.10212,0.70011,153.64,0.6453,-0.31271,0.69699,22.859,0.29011,0.94434,0.15509,-20.413
> select subtract #8
Nothing selected
> show #9 models
> hide #!2 models
> hide #9 models
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> coulombic sel
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for MERGE.pdb_A SES surface #8.1: minimum, -13.81, mean
-0.31, maximum 14.85
Coulombic values for MERGE.pdb_B SES surface #8.2: minimum, -23.35, mean
-10.48, maximum 0.21
Coulombic values for MERGE.pdb_C SES surface #8.3: minimum, -18.43, mean
-1.83, maximum 18.68
Coulombic values for MERGE.pdb_D SES surface #8.4: minimum, -20.41, mean
-1.83, maximum 14.33
Coulombic values for MERGE.pdb_E SES surface #8.5: minimum, -17.99, mean
-1.80, maximum 17.14
Coulombic values for MERGE.pdb_F SES surface #8.6: minimum, -22.79, mean
-1.78, maximum 14.19
Coulombic values for MERGE.pdb_G SES surface #8.7: minimum, -18.83, mean
-1.85, maximum 15.64
Coulombic values for MERGE.pdb_H SES surface #8.8: minimum, -16.09, mean
-1.63, maximum 15.67
Coulombic values for MERGE.pdb_I SES surface #8.9: minimum, -16.90, mean
-1.63, maximum 14.58
Coulombic values for MERGE.pdb_J SES surface #8.10: minimum, -20.15, mean
0.48, maximum 14.12
Coulombic values for MERGE.pdb_K SES surface #8.11: minimum, -18.70, mean
0.45, maximum 12.95
Coulombic values for MERGE.pdb_L SES surface #8.12: minimum, -14.01, mean
2.11, maximum 13.45
To also show corresponding color key, enter the above coulombic command and
add key true
> select subtract #8
12 models selected
> show #9 models
> color #9#!8 byhetero
> undo
> hide #!8 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> coulombic sel
Coulombic values for copy of stand.pdb_A SES surface #9.1: minimum, -19.03,
mean -1.01, maximum 14.42
To also show corresponding color key, enter the above coulombic command and
add key true
> hide sel surfaces
> show sel surfaces
> hide sel surfaces
> show #!8 models
> view matrix models
> #9,0.95344,-0.00022601,0.30157,69.816,0.075634,0.96822,-0.2384,156.85,-0.29193,0.25011,0.92316,144.84
> view matrix models
> #9,0.87756,0.092192,0.47052,68.806,-0.030617,0.99011,-0.1369,156.3,-0.47848,0.10573,0.87171,145.38
> select subtract #9
1 model selected
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> view matrix models
> #8,-0.7067,0.10212,0.70011,153.6,0.6453,-0.31271,0.69699,22.905,0.29011,0.94434,0.15509,-20.308
> select subtract #8
12 models selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,0.87756,0.092192,0.47052,68.519,-0.030617,0.99011,-0.1369,156.28,-0.47848,0.10573,0.87171,148.36
> view matrix models
> #9,0.87756,0.092192,0.47052,66.454,-0.030617,0.99011,-0.1369,156.6,-0.47848,0.10573,0.87171,147.67
> show sel surfaces
> view matrix models
> #9,0.87756,0.092192,0.47052,58.514,-0.030617,0.99011,-0.1369,122.51,-0.47848,0.10573,0.87171,124.69
> hide sel surfaces
> select subtract #9
1 model selected
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 3 models selected
> hide sel surfaces
> hide #!8 models
> select subtract #8
12 models selected
> show #!9 surfaces
> hide #!9 surfaces
> rainbow #!9
> color #!9 byhetero
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
> open 8D9F
Summary of feedback from opening 8D9F fetched from pdb
---
note | Fetching compressed mmCIF 8d9f from http://files.rcsb.org/download/8d9f.cif
8d9f title:
gRAMP-TPR-CHAT (Craspase) [more info...]
Chain information for 8d9f #10
---
Chain | Description | UniProt
A | CHAT domain protein | A0A0B0EKL4_9BACT 15-716
B | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1019 1391-1688
C | RNA (33-MER) |
Non-standard residues in 8d9f #10
---
ZN — zinc ion
> hide #!9 models
> select #10/A
5436 atoms, 5553 bonds, 670 residues, 1 model selected
> cartoon sel
> cartoon style sel modeHelix tube sides 20
> ui tool show "Side View"
> color sel orange
> select add #10
16163 atoms, 16597 bonds, 17 pseudobonds, 1949 residues, 3 models selected
> select subtract #10
Nothing selected
> open 8D9E
Summary of feedback from opening 8D9E fetched from pdb
---
note | Fetching compressed mmCIF 8d9e from http://files.rcsb.org/download/8d9e.cif
8d9e title:
gRAMP-match PFS target [more info...]
Chain information for 8d9e #11
---
Chain | Description | UniProt
B | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1031 1388-1693
C | RNA (36-MER) |
D | RNA (5'-R(P*UP*CP*CP*GP*GP*GP*GP*CP*AP*GP*AP*AP*AP*AP*UP*UP*GP*GP*GP*UP*A)-3') |
Non-standard residues in 8d9e #11
---
ZN — zinc ion
> mmaker #11 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 8d9f, chain B (#10) with 8d9e, chain B (#11), sequence alignment
score = 5521.8
RMSD between 955 pruned atom pairs is 1.156 angstroms; (across all 1198 pairs:
3.625)
> open 8D8N
Summary of feedback from opening 8D8N fetched from pdb
---
note | Fetching compressed mmCIF 8d8n from http://files.rcsb.org/download/8d8n.cif
8d8n title:
gRAMP non-match PFS target RNA [more info...]
Chain information for 8d8n #12
---
Chain | Description | UniProt
B | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1722
C | RNA (35-MER) |
D | RNA (5'-R(P*UP*CP*CP*GP*GP*GP*GP*CP*AP*GP*AP*AP*AP*AP*UP*UP*GP*GP*AP*CP*A)-3') |
Non-standard residues in 8d8n #12
---
ZN — zinc ion
> 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 8d9f, chain B (#10) with 8d8n, chain B (#12), sequence alignment
score = 5558.1
RMSD between 942 pruned atom pairs is 1.203 angstroms; (across all 1198 pairs:
2.641)
> select add #10
16163 atoms, 16597 bonds, 17 pseudobonds, 1949 residues, 3 models selected
> select add #11
27464 atoms, 28268 bonds, 69 pseudobonds, 3266 residues, 6 models selected
> select add #12
38739 atoms, 39905 bonds, 112 pseudobonds, 4582 residues, 11 models selected
> cartoon style (#!10-12 & sel) modeHelix tube sides 20
> select subtract #10
22576 atoms, 23308 bonds, 95 pseudobonds, 2633 residues, 8 models selected
> select subtract #11
11275 atoms, 11637 bonds, 43 pseudobonds, 1316 residues, 5 models selected
> select subtract #12
Nothing selected
> hide #!12 models
> hide #!11 models
> open 8D97
Summary of feedback from opening 8D97 fetched from pdb
---
note | Fetching compressed mmCIF 8d97 from http://files.rcsb.org/download/8d97.cif
8d97 title:
Apo gRAMP [more info...]
Chain information for 8d97 #13
---
Chain | Description | UniProt
A | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1688
C | RNA (42-MER) |
Non-standard residues in 8d97 #13
---
ZN — zinc ion
> mmaker #13 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 8d9f, chain B (#10) with 8d97, chain A (#13), sequence alignment
score = 5898.6
RMSD between 1183 pruned atom pairs is 1.137 angstroms; (across all 1242
pairs: 1.369)
> rename #13 8d97-apo
> hide #!13 models
> show #!12 models
> rename #12 "8d8n-gRAMP non-match PFS target RNA"
> rename #13 "8d97-apo gRAMP"
> rename #10 "8d9f-gRAMP-TPR-CHAT (Craspase) apo"
> rename #11 "8d9e-gRAMP-match PFS target"
> open 8D9G
Summary of feedback from opening 8D9G fetched from pdb
---
note | Fetching compressed mmCIF 8d9g from http://files.rcsb.org/download/8d9g.cif
8d9g title:
gRAMP-TPR-CHAT Non match PFS target RNA(Craspase) [more info...]
Chain information for 8d9g #14
---
Chain | Description | UniProt
A | CHAT domain protein | A0A0B0EKL4_9BACT 14-716
B | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1025 1386-1688
C | RNA (36-MER) |
D | RNA (5'-R(P*UP*CP*CP*GP*GP*GP*GP*CP*AP*GP*AP*AP*AP*AP*UP*UP*GP*GP*AP*CP*GP*AP*U)-3') |
Non-standard residues in 8d9g #14
---
ZN — zinc ion
> hide #!12 models
> mmaker #14 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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain B (#10) with 8d9g, chain
B (#14), sequence alignment score = 6185.1
RMSD between 1076 pruned atom pairs is 0.847 angstroms; (across all 1240
pairs: 2.104)
> cartoon style #10,14 modeHelix tube sides 20
> rename #14 "8d9g-gRAMP-TPR-CHAT Non match PFS target RNA(Craspase)"
> open 8D9H
Summary of feedback from opening 8D9H fetched from pdb
---
note | Fetching compressed mmCIF 8d9h from http://files.rcsb.org/download/8d9h.cif
8d9h title:
gRAMP-TPR-CHAT match PFS target RNA(Craspase) [more info...]
Chain information for 8d9h #15
---
Chain | Description | UniProt
B | RAMP superfamily protein | A0A0B0EGF3_9BACT 1-1025 1386-1688
C | RNA (36-MER) |
D | RNA (5'-R(P*UP*CP*CP*GP*GP*GP*GP*CP*AP*GP*AP*AP*AP*AP*UP*UP*GP*GP*GP*U)-3') |
E | CHAT domain protein | A0A0B0EKL4_9BACT 15-716
Non-standard residues in 8d9h #15
---
PO4 — phosphate ion
ZN — zinc ion
> mmaker #15 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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain B (#10) with 8d9h, chain
B (#15), sequence alignment score = 6076.1
RMSD between 994 pruned atom pairs is 1.214 angstroms; (across all 1224 pairs:
2.244)
> cartoon style #10,14-15 modeHelix tube sides 20
> rename #15 "8d9hgRAMP-TPR-CHAT match PFS target RNA(Craspase)"
> hide #!14 models
> hide #!15 models
> show #!15 models
> hide #!15 models
> show #!14 models
> hide #!10 models
> show #!15 models
> hide #!14 models
> hide #!15 models
> show #!14 models
> show #!15 models
> hide #!15 models
> show #!10 models
> hide #!14 models
> hide #!10 models
> show #!8 models
> show #!9 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> hide #!8 models
> mlp sel
Map values for surface "copy of stand.pdb_A SES surface": minimum -27.81, mean
-5.549, maximum 23.54
To also show corresponding color key, enter the above mlp command and add key
true
> hide sel surfaces
> select subtract #9
1 model selected
> show #!15 models
> show #!14 models
> hide #!9 models
> hide #!14 models
> show #!10 models
> hide #!15 models
> show #!9 models
> hide #!9 models
> show #!7 models
> select add #7
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #7,0.47,0.69693,0.54165,66.802,-0.83228,0.55428,0.0089929,154.86,-0.29396,-0.45503,0.84056,138.72
> view matrix models
> #7,0.47,0.69693,0.54165,107.67,-0.83228,0.55428,0.0089929,177.92,-0.29396,-0.45503,0.84056,131.07
> view matrix models
> #7,-0.48795,0.6251,0.60923,107.95,-0.20929,-0.76138,0.61359,182.3,0.84741,0.17189,0.50234,128.92
> view matrix models
> #7,-0.48795,0.6251,0.60923,120,-0.20929,-0.76138,0.61359,210.97,0.84741,0.17189,0.50234,95.604
> view matrix models
> #7,-0.58883,0.70066,0.40293,120.42,-0.528,-0.71089,0.46459,211.34,0.61196,0.060814,0.78855,95.115
> view matrix models
> #7,-0.58883,0.70066,0.40293,138.45,-0.528,-0.71089,0.46459,199.43,0.61196,0.060814,0.78855,110.6
> view matrix models
> #7,-0.59303,0.74636,0.30211,138.61,-0.51933,-0.64128,0.56485,198.68,0.61532,0.17808,0.7679,110.07
> view matrix models
> #7,-0.59254,0.7516,0.28982,148.53,-0.53226,-0.63536,0.55948,187.49,0.60464,0.17726,0.77652,123.58
> view matrix models
> #7,-0.54823,0.78231,0.29569,148.34,-0.3104,-0.51864,0.79666,185.93,0.77659,0.34497,0.52717,123.65
> view matrix models
> #7,-0.5237,0.81724,0.24055,139.8,-0.35285,-0.46509,0.81191,174.63,0.7754,0.34032,0.53192,121.09
> view matrix models
> #7,-0.36184,0.83602,0.41248,139.01,-0.38214,-0.5366,0.75235,175.23,0.85032,0.11461,0.51364,122.32
> view matrix models
> #7,-0.36975,0.86533,0.33837,134.61,-0.40083,-0.4771,0.78212,162.17,0.83823,0.15356,0.52325,115.47
> view matrix models
> #7,-0.36975,0.86533,0.33837,151.03,-0.40083,-0.4771,0.78212,207.42,0.83823,0.15356,0.52325,54.849
> view matrix models
> #7,-0.31793,0.88058,0.35143,150.89,-0.23354,-0.43197,0.87113,206.81,0.9189,0.19489,0.34299,55.317
> view matrix models
> #7,-0.31793,0.88058,0.35143,117.36,-0.23354,-0.43197,0.87113,180.95,0.9189,0.19489,0.34299,98.274
> view matrix models
> #7,-0.39239,0.86929,0.3006,117.63,-0.0010642,-0.32724,0.94494,180.08,0.9198,0.37047,0.12933,98.189
> view matrix models
> #7,-0.39239,0.86929,0.3006,108.74,-0.0010642,-0.32724,0.94494,155.7,0.9198,0.37047,0.12933,97.506
> view matrix models
> #7,-0.39239,0.86929,0.3006,110.82,-0.0010642,-0.32724,0.94494,159.89,0.9198,0.37047,0.12933,87.621
> view matrix models
> #7,-0.28755,0.71221,0.64037,110.3,-0.35126,-0.70044,0.62129,163.13,0.89103,-0.04628,0.45158,88.542
> view matrix models
> #7,-0.28755,0.71221,0.64037,104.68,-0.35126,-0.70044,0.62129,167.96,0.89103,-0.04628,0.45158,87.251
> view matrix models
> #7,-0.25682,0.96342,0.076624,105.55,0.088929,-0.05539,0.9945,163.1,0.96236,0.26222,-0.07145,87.66
> view matrix models
> #7,-0.25682,0.96342,0.076624,101.25,0.088929,-0.05539,0.9945,163.09,0.96236,0.26222,-0.07145,92.327
> view matrix models
> #7,-0.25682,0.96342,0.076624,109.07,0.088929,-0.05539,0.9945,156.85,0.96236,0.26222,-0.07145,95.319
> view matrix models
> #7,-0.12452,0.95197,0.27973,108.32,0.38794,-0.21278,0.89679,157.99,0.91323,0.22019,-0.34282,96.594
> view matrix models
> #7,-0.12452,0.95197,0.27973,100.71,0.38794,-0.21278,0.89679,150.87,0.91323,0.22019,-0.34282,81.341
> view matrix models
> #7,0.0027682,0.93744,0.34813,100.5,0.27561,-0.33536,0.90087,151.51,0.96126,0.093455,-0.2593,81.666
> view matrix models
> #7,-0.0036892,0.86415,0.50322,100.28,0.31767,-0.47615,0.81998,152.55,0.94819,0.16289,-0.27276,81.361
> view matrix models
> #7,-0.0036892,0.86415,0.50322,103.78,0.31767,-0.47615,0.81998,153.25,0.94819,0.16289,-0.27276,80.166
> view matrix models
> #7,-0.26787,0.9583,0.099551,104.9,-0.10688,-0.13225,0.98544,150.9,0.95751,0.25333,0.13785,78.11
> view matrix models
> #7,-0.26787,0.9583,0.099551,105.1,-0.10688,-0.13225,0.98544,151.03,0.95751,0.25333,0.13785,88.453
> select subtract #7
1 model selected
> hide #!10 models
> show #!8 models
> hide #!7 models
> show #!9 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,0.1054,-0.56853,0.81588,59.041,0.34668,0.78999,0.5057,121.42,-0.93204,0.22955,0.28036,125.82
> view matrix models
> #9,-0.059313,-0.24439,-0.96786,63.826,-0.7351,-0.64526,0.20798,126.79,-0.67535,0.72382,-0.14138,125.67
> view matrix models
> #9,-0.65587,-0.3711,0.65735,58.082,-0.048086,-0.84851,-0.52699,130.79,0.75334,-0.37725,0.53867,128.9
> view matrix models
> #9,-0.28135,0.83487,-0.4731,57.816,0.94548,0.1569,-0.28539,127.15,-0.16404,-0.52761,-0.8335,133.3
> view matrix models
> #9,0.20045,0.97808,0.05638,55.925,0.79465,-0.12866,-0.59328,129.14,-0.57302,0.16372,-0.80302,130.17
> hide #!8 models
> mlp sel
Map values for surface "copy of stand.pdb_A SES surface": minimum -27.84, mean
-5.548, maximum 23.52
To also show corresponding color key, enter the above mlp command and add key
true
> coulombic sel
Coulombic values for copy of stand.pdb_A SES surface #9.1: minimum, -19.03,
mean -1.01, maximum 14.42
To also show corresponding color key, enter the above coulombic command and
add key true
> select subtract #9
1 model selected
> mlp #!9
Map values for surface "copy of stand.pdb_A SES surface": minimum -27.84, mean
-5.548, maximum 23.52
To also show corresponding color key, enter the above mlp command and add key
true
> hide #!9 surfaces
> show #!7 models
> hide #!7 models
> show #!8 models
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
> hide #!9 models
> show #!9 models
> hide #!9 models
> hide #!8 models
> show #!9 models
> show #!10 models
> hide #!10 models
> show #!10 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,-0.76555,0.61901,0.17535,55.902,-0.22015,-0.50815,0.83266,124.62,0.60453,0.59884,0.52529,125.11
> mmaker #9 to #10/A
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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain A (#10) with copy of
stand.pdb, chain A (#9), sequence alignment score = 232
RMSD between 12 pruned atom pairs is 1.230 angstroms; (across all 263 pairs:
23.258)
> select subtract #9
1 model selected
> hide #!9 models
> select #10/A
5436 atoms, 5553 bonds, 670 residues, 1 model selected
> rainbow sel
> select add #10
16163 atoms, 16597 bonds, 17 pseudobonds, 1949 residues, 3 models selected
> select subtract #10
Nothing selected
> show #!9 models
> hide #!10 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> hide sel atoms
> select subtract #9
1 model selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,-0.76485,0.53809,-0.35422,138.86,0.28367,0.77498,0.56475,167.09,0.5784,0.33146,-0.74538,96.873
> view matrix models
> #9,-0.76485,0.53809,-0.35422,134.06,0.28367,0.77498,0.56475,165.82,0.5784,0.33146,-0.74538,116.5
> view matrix models
> #9,-0.51327,0.2362,0.82508,132.08,-0.08772,-0.97078,0.22335,176.48,0.85373,0.042261,0.51899,108.97
> hide #!9 models
> show #!9 models
> show #!10 models
> select subtract #9
1 model selected
> select #10/A
5436 atoms, 5553 bonds, 670 residues, 1 model selected
> color sel orange
> select add #10
16163 atoms, 16597 bonds, 17 pseudobonds, 1949 residues, 3 models selected
> select subtract #10
Nothing selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 2 models selected
> view matrix models
> #9,-0.16029,0.43317,0.88694,130.75,-0.37252,-0.85866,0.35204,175.46,0.91408,-0.27398,0.299,111.45
> view matrix models
> #9,-0.25838,0.80303,0.53701,130.21,-0.51726,-0.58449,0.62515,173,0.81589,-0.11625,0.5664,109.61
> view matrix models
> #9,-0.25838,0.80303,0.53701,125.12,-0.51726,-0.58449,0.62515,179.85,0.81589,-0.11625,0.5664,105.2
> view matrix models
> #9,-0.25263,0.85768,0.44783,125.18,-0.53738,-0.50928,0.67221,179.29,0.80461,-0.070835,0.58956,104.87
> view matrix models
> #9,-0.24545,0.93054,0.27174,125.48,-0.54771,-0.3644,0.75314,178.23,0.79986,0.036026,0.59911,104.28
> view matrix models
> #9,-0.21669,0.53776,0.81477,125.42,-0.65066,0.54265,-0.5312,178.5,-0.7278,-0.64524,0.23231,109.5
> view matrix models
> #9,-0.79266,0.59188,-0.14617,128.95,0.56994,0.80453,0.16706,174.23,0.21648,0.049119,-0.97505,110.4
> view matrix models
> #9,-0.41287,0.82785,-0.37973,128.56,0.40433,0.54019,0.73805,173.43,0.81612,0.15118,-0.55776,108.15
> view matrix models
> #9,0.025769,0.92453,0.38023,125.05,0.019143,-0.38074,0.92448,177.55,0.99948,-0.016545,-0.02751,106.94
> view matrix models
> #9,-0.06083,0.99811,-0.0081377,99.499,0.12861,0.015922,0.99157,154.18,0.98983,0.059271,-0.12934,89.886
> view matrix models
> #9,0.012462,0.79634,0.60472,98.165,0.15891,-0.59866,0.78508,158.16,0.98721,0.086313,-0.13401,89.764
> view matrix models
> #9,0.005849,0.80738,0.59,97.171,0.1679,-0.58243,0.79536,157.48,0.98579,0.094406,-0.13896,87.586
> view matrix models
> #9,0.005849,0.80738,0.59,63.028,0.1679,-0.58243,0.79536,189.16,0.98579,0.094406,-0.13896,40.217
> view matrix models
> #9,0.005849,0.80738,0.59,75.646,0.1679,-0.58243,0.79536,172.76,0.98579,0.094406,-0.13896,67.074
> view matrix models
> #9,0.005849,0.80738,0.59,76.905,0.1679,-0.58243,0.79536,171.07,0.98579,0.094406,-0.13896,65.023
> view matrix models
> #9,-0.15758,0.85213,0.49905,77.053,0.28644,-0.44419,0.84891,170.12,0.94505,0.27672,-0.17409,64.22
> view matrix models
> #9,-0.395,0.81844,0.41729,77.585,0.057244,-0.43142,0.90033,169.9,0.9169,0.37952,0.12356,62.543
> view matrix models
> #9,-0.395,0.81844,0.41729,84.987,0.057244,-0.43142,0.90033,175.56,0.9169,0.37952,0.12356,57.738
> view matrix models
> #9,-0.395,0.81844,0.41729,85.659,0.057244,-0.43142,0.90033,174.89,0.9169,0.37952,0.12356,57.788
> view matrix models
> #9,-0.395,0.81844,0.41729,86.444,0.057244,-0.43142,0.90033,174.31,0.9169,0.37952,0.12356,58.723
> view matrix models
> #9,-0.395,0.81844,0.41729,116.25,0.057244,-0.43142,0.90033,159.65,0.9169,0.37952,0.12356,81.871
> view matrix models
> #9,-0.39647,0.74226,0.54025,116.17,0.081124,-0.55785,0.82597,160.58,0.91446,0.3713,0.16095,81.77
> view matrix models
> #9,-0.39647,0.74226,0.54025,116.97,0.081124,-0.55785,0.82597,159.57,0.91446,0.3713,0.16095,80.035
> view matrix models
> #9,-0.39647,0.74226,0.54025,122.15,0.081124,-0.55785,0.82597,157.77,0.91446,0.3713,0.16095,79.016
> view matrix models
> #9,-0.39861,0.75169,0.52544,122.16,-0.025417,-0.58175,0.81297,157.97,0.91677,0.3107,0.251,78.982
> view matrix models
> #9,-0.39861,0.75169,0.52544,111.93,-0.025417,-0.58175,0.81297,149.71,0.91677,0.3107,0.251,87.831
> view matrix models
> #9,-0.39861,0.75169,0.52544,111.9,-0.025417,-0.58175,0.81297,149.96,0.91677,0.3107,0.251,86.823
> view matrix models
> #9,-0.38072,0.75934,0.52769,111.85,-0.069571,-0.59257,0.80251,150.07,0.92207,0.26882,0.27843,86.934
> view matrix models
> #9,-0.37534,0.84121,0.38922,111.96,0.013048,-0.41509,0.90969,148.72,0.9268,0.34652,0.14482,87.046
> view matrix models
> #9,-0.39077,0.91711,0.078841,112.76,-0.027385,-0.097196,0.99489,146.75,0.92008,0.38661,0.063096,87.155
> view matrix models
> #9,-0.50676,0.80562,0.30686,113.73,-0.068361,-0.39239,0.91726,147.01,0.85937,0.44385,0.25392,87.553
> view matrix models
> #9,-0.50676,0.80562,0.30686,113.79,-0.068361,-0.39239,0.91726,149.07,0.85937,0.44385,0.25392,79.336
> view matrix models
> #9,-0.50676,0.80562,0.30686,117.39,-0.068361,-0.39239,0.91726,158.52,0.85937,0.44385,0.25392,79.339
> view matrix models
> #9,-0.20547,0.75622,0.62122,116.38,0.35466,-0.53407,0.76745,159.75,0.91214,0.37801,-0.15846,81.264
> view matrix models
> #9,-0.2083,0.75199,0.6254,121.82,0.34872,-0.5403,0.76581,155.1,0.91378,0.37761,-0.14969,90.486
> cartoon style (#!9 & sel) xsection oval modeHelix default
> mmaker #9 to #10/A
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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain A (#10) with copy of
stand.pdb, chain A (#9), sequence alignment score = 232
RMSD between 12 pruned atom pairs is 1.230 angstroms; (across all 263 pairs:
23.258)
> open 4KSF
Summary of feedback from opening 4KSF fetched from pdb
---
note | Fetching compressed mmCIF 4ksf from http://files.rcsb.org/download/4ksf.cif
4ksf title:
Crystal Structure of Malonyl-CoA decarboxylase from Agrobacterium vitis,
Northeast Structural Genomics Consortium Target RiR35 [more info...]
Chain information for 4ksf #16
---
Chain | Description | UniProt
A | Malonyl-CoA decarboxylase | B9K0V9_AGRVS 1-449
Non-standard residues in 4ksf #16
---
CL — chloride ion
NI — nickel (II) ion
4ksf mmCIF Assemblies
---
1| author_and_software_defined_assembly
> select subtract #9
1 model selected
> mmaker #16 to #10/A
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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain A (#10) with 4ksf, chain
A (#16), sequence alignment score = 76.9
RMSD between 18 pruned atom pairs is 1.115 angstroms; (across all 322 pairs:
24.170)
> hide #!10 models
> show #!10 models
> hide #!9 models
> select add #16
3257 atoms, 3299 bonds, 2 pseudobonds, 433 residues, 4 models selected
> cartoon style (#!16 & sel) modeHelix tube sides 20
> view matrix models
> #16,-0.66043,-0.44207,0.60696,137.47,0.70825,-0.098253,0.69909,191.95,-0.24941,0.89158,0.37799,154.57
> view matrix models
> #16,-0.70534,-0.66519,0.24499,125.81,0.60964,-0.74557,-0.26918,159.31,0.36172,-0.040507,0.93141,135.46
> view matrix models
> #16,-0.70534,-0.66519,0.24499,121.39,0.60964,-0.74557,-0.26918,138.91,0.36172,-0.040507,0.93141,125.87
> view matrix models
> #16,-0.52049,-0.44858,0.72654,133.48,0.21153,-0.8921,-0.39926,137.69,0.82725,-0.054128,0.55922,112.95
> view matrix models
> #16,-0.049254,0.75476,0.65415,155.28,0.00076187,0.65497,-0.75565,170.46,-0.99879,-0.03672,-0.032835,123.93
> view matrix models
> #16,-0.049254,0.75476,0.65415,139.99,0.00076187,0.65497,-0.75565,172.88,-0.99879,-0.03672,-0.032835,138.73
> view matrix models
> #16,0.48938,-0.078554,0.86853,117.7,0.2894,0.95413,-0.076765,189.45,-0.82266,0.28891,0.48966,154.31
> view matrix models
> #16,0.88964,0.10645,-0.44409,92.498,0.28311,0.63447,0.71924,196.95,0.35832,-0.76559,0.53431,115.85
> view matrix models
> #16,0.30956,-0.62015,-0.72082,76.794,0.041336,0.76612,-0.64137,177.22,0.94998,0.16875,0.2628,126
> view matrix models
> #16,0.30956,-0.62015,-0.72082,85.205,0.041336,0.76612,-0.64137,158.19,0.94998,0.16875,0.2628,106.59
> select subtract #16
Nothing selected
> show #!9 models
> hide #!16 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,-0.76485,0.53809,-0.35422,134.66,0.28367,0.77498,0.56475,194.57,0.5784,0.33146,-0.74538,106.03
> view matrix models
> #9,-0.76485,0.53809,-0.35422,141.43,0.28367,0.77498,0.56475,199.16,0.5784,0.33146,-0.74538,96.602
> cartoon style (#!9 & sel) modeHelix tube sides 20
> view matrix models
> #9,-0.76485,0.53809,-0.35422,135.19,0.28367,0.77498,0.56475,187.96,0.5784,0.33146,-0.74538,87.138
> view matrix models
> #9,-0.85705,0.51487,-0.019165,134.03,0.42934,0.73424,0.52589,188.29,0.28484,0.44249,-0.85034,87.022
> view matrix models
> #9,-0.55805,0.53487,0.63443,131.35,0.38343,-0.51183,0.76878,193.79,0.73591,0.67227,0.08054,82.163
> hide #!10 models
> show #!15 models
> select #15/A
Nothing selected
> select #15/E
5415 atoms, 5530 bonds, 668 residues, 1 model selected
> color sel orange
> select add #15
16858 atoms, 17352 bonds, 35 pseudobonds, 1999 residues, 3 models selected
> show #!14 models
> hide #!15 models
> select subtract #15
Nothing selected
> select #14/A
5516 atoms, 5635 bonds, 679 residues, 1 model selected
> color sel orange
> select add #14
17148 atoms, 17656 bonds, 54 pseudobonds, 2028 residues, 3 models selected
> select subtract #14
Nothing selected
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,-0.55805,0.53487,0.63443,137.36,0.38343,-0.51183,0.76878,163.14,0.73591,0.67227,0.08054,92.715
> view matrix models
> #9,-0.45091,0.64298,0.61908,136.84,0.35444,-0.50757,0.78533,163.06,0.81918,0.57354,0.00096944,93.517
> view matrix models
> #9,-0.45091,0.64298,0.61908,129.78,0.35444,-0.50757,0.78533,154.16,0.81918,0.57354,0.00096944,83.328
> view matrix models
> #9,-0.72639,0.64895,0.22634,131.31,-0.086013,-0.41257,0.90686,153.28,0.68188,0.63926,0.3555,81.644
> view matrix models
> #9,-0.53041,0.79599,0.29168,130.26,0.32814,-0.12447,0.93639,151.61,0.78166,0.59238,-0.19518,83.994
> view matrix models
> #9,-0.53041,0.79599,0.29168,124.91,0.32814,-0.12447,0.93639,151.04,0.78166,0.59238,-0.19518,89.58
> view matrix models
> #9,-0.53041,0.79599,0.29168,112.1,0.32814,-0.12447,0.93639,140.68,0.78166,0.59238,-0.19518,87.31
> view matrix models
> #9,-0.54623,0.81955,0.17311,112.44,0.2345,-0.048778,0.97089,140.17,0.80414,0.57092,-0.16554,87.303
> view matrix models
> #9,-0.54623,0.81955,0.17311,112.18,0.2345,-0.048778,0.97089,135.9,0.80414,0.57092,-0.16554,86.788
> view matrix models
> #9,-0.55186,0.83253,0.048425,112.59,0.36632,0.18984,0.91092,134.88,0.74917,0.52044,-0.40974,88.001
> view matrix models
> #9,-0.61797,0.77201,0.14871,112.53,0.4958,0.23587,0.83579,134.91,0.61016,0.59023,-0.52852,88.124
> view matrix models
> #9,-0.61797,0.77201,0.14871,112.69,0.4958,0.23587,0.83579,132.25,0.61016,0.59023,-0.52852,93.506
> view matrix models
> #9,-0.61797,0.77201,0.14871,111.73,0.4958,0.23587,0.83579,132.27,0.61016,0.59023,-0.52852,95.279
> hide #!14 models
> view matrix models
> #9,-0.61797,0.77201,0.14871,110.37,0.4958,0.23587,0.83579,132.44,0.61016,0.59023,-0.52852,95.703
> show #!10 models
> select subtract #9
1 model selected
> hide #!9 models
> show #!9 models
> select add #9
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #9,-0.61797,0.77201,0.14871,130.14,0.4958,0.23587,0.83579,151.14,0.61016,0.59023,-0.52852,74.157
> view matrix models
> #9,-0.61797,0.77201,0.14871,138.09,0.4958,0.23587,0.83579,159.37,0.61016,0.59023,-0.52852,81.888
> view matrix models
> #9,-0.058813,-0.094725,0.99376,139.21,0.89546,-0.44502,0.010575,166,0.44125,0.8905,0.111,77.899
> view matrix models
> #9,0.042887,0.17443,0.98374,137.84,0.98461,-0.17436,-0.012009,164.68,0.16943,0.96911,-0.17922,78.662
> view matrix models
> #9,0.05007,0.21016,0.97638,137.68,0.99008,-0.13894,-0.020866,164.53,0.13127,0.96774,-0.21503,78.814
> mmaker #9 to #10/A
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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain A (#10) with copy of
stand.pdb, chain A (#9), sequence alignment score = 232
RMSD between 12 pruned atom pairs is 1.230 angstroms; (across all 263 pairs:
23.258)
> hide #!10 models
> select subtract #9
1 model selected
> hide #!9 models
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and blast/Sca_TPR
> part_Cas8_AF/fold_tpr_cas8_sca_model_0.cif"
Chain information for fold_tpr_cas8_sca_model_0.cif #17
---
Chain | Description
A | .
B | .
Computing secondary structure
> show #!7 models
> hide #!7 models
> show #!8 models
> mmaker #17 to #10/A
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 8d9f-gRAMP-TPR-CHAT (Craspase) apo, chain A (#10) with
fold_tpr_cas8_sca_model_0.cif, chain A (#17), sequence alignment score = 228.4
RMSD between 4 pruned atom pairs is 0.849 angstroms; (across all 263 pairs:
19.537)
> select add #17
6736 atoms, 6905 bonds, 882 residues, 1 model selected
> mmaker #17 to #8/H
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 MERGE.pdb, chain H (#8) with fold_tpr_cas8_sca_model_0.cif, chain B
(#17), sequence alignment score = 2553.6
RMSD between 384 pruned atom pairs is 0.829 angstroms; (across all 505 pairs:
2.593)
> select subtract #17
Nothing selected
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and blast/Sca_TPR
> part_Cas8_AF/fold_tpr_cas8_sca_model_1.cif"
Chain information for fold_tpr_cas8_sca_model_1.cif #18
---
Chain | Description
A | .
B | .
Computing secondary structure
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and blast/Sca_TPR
> part_Cas8_AF/fold_tpr_cas8_sca_model_2.cif"
Chain information for fold_tpr_cas8_sca_model_2.cif #19
---
Chain | Description
A | .
B | .
Computing secondary structure
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and blast/Sca_TPR
> part_Cas8_AF/fold_tpr_cas8_sca_model_3.cif"
Chain information for fold_tpr_cas8_sca_model_3.cif #20
---
Chain | Description
A | .
B | .
Computing secondary structure
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and blast/Sca_TPR
> part_Cas8_AF/fold_tpr_cas8_sca_model_4.cif"
Chain information for fold_tpr_cas8_sca_model_4.cif #21
---
Chain | Description
A | .
B | .
Computing secondary structure
> mmaker #18 to #8/H
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 MERGE.pdb, chain H (#8) with fold_tpr_cas8_sca_model_1.cif, chain B
(#18), sequence alignment score = 2535
RMSD between 384 pruned atom pairs is 0.788 angstroms; (across all 505 pairs:
2.636)
> mmaker #19 to #8/H
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 MERGE.pdb, chain H (#8) with fold_tpr_cas8_sca_model_2.cif, chain B
(#19), sequence alignment score = 2566.2
RMSD between 398 pruned atom pairs is 0.860 angstroms; (across all 505 pairs:
2.292)
> mmaker #20 to #8/H
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 MERGE.pdb, chain H (#8) with fold_tpr_cas8_sca_model_3.cif, chain B
(#20), sequence alignment score = 2562.6
RMSD between 383 pruned atom pairs is 0.811 angstroms; (across all 505 pairs:
2.606)
> mmaker #21 to #8/H
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 MERGE.pdb, chain H (#8) with fold_tpr_cas8_sca_model_4.cif, chain B
(#21), sequence alignment score = 2566.2
RMSD between 393 pruned atom pairs is 0.860 angstroms; (across all 505 pairs:
2.515)
> hide #!8 models
> show #!1 models
> hide #!1 models
> show #!8 models
> hide #!8 models
> show #!8 models
> hide #!8 models
> show #!8 models
> show #!1 models
> hide #!8 models
> hide #17 models
> hide #18 models
> hide #19 models
> hide #20 models
> hide #21 models
> show #!8 models
> hide #!1 models
> show #!2 models
> hide #!8 models
> select #2/J
4025 atoms, 4132 bonds, 1 pseudobond, 513 residues, 2 models selected
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_Cas8_Rloop.cxs"
> show #17 models
> hide #!2 models
> select add #2
31878 atoms, 32791 bonds, 12 pseudobonds, 3943 residues, 3 models selected
> select subtract #2
14 models selected
> mlp #17
Map values for surface "fold_tpr_cas8_sca_model_0.cif_A SES surface": minimum
-28.83, mean -4.915, maximum 22.26
Map values for surface "fold_tpr_cas8_sca_model_0.cif_B SES surface": minimum
-27.82, mean -4.942, maximum 25.35
To also show corresponding color key, enter the above mlp command and add key
true
> mlp #!17
Map values for surface "fold_tpr_cas8_sca_model_0.cif_A SES surface": minimum
-28.83, mean -4.915, maximum 22.26
Map values for surface "fold_tpr_cas8_sca_model_0.cif_B SES surface": minimum
-27.82, mean -4.942, maximum 25.35
To also show corresponding color key, enter the above mlp command and add key
true
> hide #!17 surfaces
> coulombic #!17
Using Amber 20 recommended default charges and atom types for standard
residues
Coulombic values for fold_tpr_cas8_sca_model_0.cif_A SES surface #17.1:
minimum, -13.00, mean -1.44, maximum 11.32
Coulombic values for fold_tpr_cas8_sca_model_0.cif_B SES surface #17.2:
minimum, -16.98, mean -1.39, maximum 13.39
To also show corresponding color key, enter the above coulombic command and
add key true
> hide #!17 models
> show #!8 models
> show #!6 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> view matrix models
> #6,0.95344,-0.00022601,0.30157,62.394,0.075634,0.96822,-0.2384,161.55,-0.29193,0.25011,0.92316,162.87
> view matrix models
> #6,0.33373,-0.82838,-0.4499,67.501,-0.25202,-0.5383,0.80419,163.3,-0.90835,-0.155,-0.38842,168.33
> view matrix models
> #6,0.86953,0.22259,-0.44088,51.71,0.064147,-0.93602,-0.34605,172.7,-0.4897,0.27262,-0.82817,180.16
> view matrix models
> #6,-0.27746,0.95875,0.061671,46.043,0.65093,0.14039,0.74604,165.44,0.70661,0.24714,-0.66304,180.89
> view matrix models
> #6,-0.30729,0.94926,0.066856,46.031,0.34996,0.047397,0.93556,164.84,0.88493,0.31089,-0.34677,179.73
> view matrix models
> #6,-0.30729,0.94926,0.066856,110.12,0.34996,0.047397,0.93556,171.46,0.88493,0.31089,-0.34677,123.53
> view matrix models
> #6,0.96512,0.26089,-0.021906,114.3,0.25339,-0.90976,0.32882,177.07,0.065857,-0.3229,-0.94414,127.17
> view matrix models
> #6,0.96512,0.26089,-0.021906,89.601,0.25339,-0.90976,0.32882,183.69,0.065857,-0.3229,-0.94414,98.398
> view matrix models
> #6,-0.47551,-0.40138,-0.78281,93.293,-0.86077,0.39593,0.31986,177.67,0.18155,0.82592,-0.53376,92.756
> view matrix models
> #6,-0.47551,-0.40138,-0.78281,98.402,-0.86077,0.39593,0.31986,201.54,0.18155,0.82592,-0.53376,123.43
> view matrix models
> #6,-0.83112,0.24639,-0.49853,94.617,-0.35777,0.44939,0.81857,200.11,0.42572,0.85869,-0.28535,122.69
> select subtract #6
1 model selected
> hide #!8 models
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> coulombic sel
Coulombic values for stand.pdb_A SES surface #6.1: minimum, -19.03, mean
-1.01, maximum 14.42
To also show corresponding color key, enter the above coulombic command and
add key true
> hide sel surfaces
> show #!8 models
> view matrix models
> #6,-0.62856,-0.62211,-0.4668,97.989,-0.74135,0.66072,0.11771,201.36,0.23519,0.42005,-0.8765,126.2
> view matrix models
> #6,0.05685,-0.93549,-0.34875,99.449,-0.26847,-0.35078,0.89715,202.95,-0.96161,0.042628,-0.2711,124.33
> view matrix models
> #6,-0.14437,-0.74719,-0.64874,99.575,-0.30318,-0.59067,0.74778,204.34,-0.94193,0.30464,-0.14126,122.91
> view matrix models
> #6,-0.11626,-0.7572,-0.64275,99.621,-0.64762,-0.43286,0.62708,203.82,-0.75304,0.48916,-0.44005,123.44
> view matrix models
> #6,-0.11626,-0.7572,-0.64275,74.337,-0.64762,-0.43286,0.62708,181.21,-0.75304,0.48916,-0.44005,161.59
> view matrix models
> #6,0.099893,-0.52118,-0.84758,74.371,-0.84283,-0.49707,0.20632,182.71,-0.52884,0.69375,-0.48892,161.21
> view matrix models
> #6,0.099893,-0.52118,-0.84758,79.395,-0.84283,-0.49707,0.20632,171.46,-0.52884,0.69375,-0.48892,167.24
> view matrix models
> #6,-0.11737,-0.40947,-0.90474,78.953,-0.78063,-0.52512,0.33892,171.17,-0.61388,0.74604,-0.25801,166.16
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,78.604,-0.73442,-0.54717,0.40153,171.08,-0.63562,0.76194,-0.12428,165.61
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,97.978,-0.73442,-0.54717,0.40153,161.79,-0.63562,0.76194,-0.12428,164.51
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,90.182,-0.73442,-0.54717,0.40153,163.68,-0.63562,0.76194,-0.12428,158.73
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,85.028,-0.73442,-0.54717,0.40153,164.45,-0.63562,0.76194,-0.12428,165.62
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,84.064,-0.73442,-0.54717,0.40153,169.12,-0.63562,0.76194,-0.12428,166.63
> view matrix models
> #6,-0.23793,-0.34649,-0.90738,82.73,-0.73442,-0.54717,0.40153,172.33,-0.63562,0.76194,-0.12428,176.8
> view matrix models
> #6,-0.085414,-0.36522,-0.92699,83.021,-0.71289,-0.62758,0.31294,172.96,-0.69606,0.68757,-0.20676,177.31
> view matrix models
> #6,-0.37309,-0.44666,-0.8132,82.647,-0.56358,-0.58715,0.58106,172.03,-0.73701,0.67509,-0.032674,176.71
> view matrix models
> #6,-0.37309,-0.44666,-0.8132,81.893,-0.56358,-0.58715,0.58106,172.31,-0.73701,0.67509,-0.032674,177.38
> view matrix models
> #6,-0.47347,-0.48311,-0.7365,81.665,-0.40811,-0.62067,0.66949,172.28,-0.78056,0.61756,0.096705,177.11
> view matrix models
> #6,-0.50069,-0.3426,-0.79494,81.309,-0.4118,-0.71349,0.56687,172.99,-0.7614,0.61119,0.21616,176.74
> view matrix models
> #6,-0.22869,-0.254,-0.93978,81.748,-0.71126,-0.61554,0.33945,173.1,-0.66469,0.74606,-0.039889,177.21
> view matrix models
> #6,-0.22869,-0.254,-0.93978,82.64,-0.71126,-0.61554,0.33945,168.73,-0.66469,0.74606,-0.039889,177.79
> view matrix models
> #6,-0.23309,-0.27216,-0.9336,82.683,-0.70289,-0.61629,0.35515,168.68,-0.67202,0.739,-0.047646,177.84
> view matrix models
> #6,-0.23309,-0.27216,-0.9336,80.995,-0.70289,-0.61629,0.35515,169.02,-0.67202,0.739,-0.047646,176.91
> view matrix models
> #6,-0.19567,-0.30227,-0.93292,81.144,-0.70743,-0.61532,0.34774,169.04,-0.67916,0.72802,-0.093437,177.11
> select subtract #6
1 model selected
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> show sel surfaces
> select subtract #8
12 models selected
> select add #6
9605 atoms, 9793 bonds, 1282 residues, 1 model selected
> save "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260302 update/STAND-Cas3.cxs"
> hide #!8 models
> select subtract #6
1 model selected
> hide #!6 models
> show #!17 models
> hide #!17 models
> show #!8 models
> hide #!8 surfaces
> show #!17 models
> hide #!8,17 surfaces
> close #18-21#17
> select add #8
31370 atoms, 32136 bonds, 4001 residues, 1 model selected
> hide #!8 models
> select subtract #8
12 models selected
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_7XSTAND_NoTPR/fold_stand_7x_model_0.cif"
Chain information for fold_stand_7x_model_0.cif #17
---
Chain | Description
A B C D E F G | .
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_4XSTAND_NoTPR/fold_stand4x_notpr_model_0.cif"
Chain information for fold_stand4x_notpr_model_0.cif #18
---
Chain | Description
A B C D | .
Computing secondary structure
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_3XSTAND_FL/fold_stand_fl_3x_model_0.cif"
Chain information for fold_stand_fl_3x_model_0.cif #19
---
Chain | Description
A B C | .
Computing secondary structure
> show #!9 models
> mmaker #17 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_0.cif,
chain A (#17), sequence alignment score = 3604.6
RMSD between 205 pruned atom pairs is 0.409 angstroms; (across all 709 pairs:
20.832)
> hide #18 models
> hide #19 models
> select add #17
37247 atoms, 37947 bonds, 4963 residues, 1 model selected
> hide sel atoms
> show sel cartoons
> cartoon style sel modeHelix tube sides 20
> view matrix models
> #17,0.39888,0.91648,-0.031005,193.43,0.43687,-0.16019,0.88515,148.96,0.80625,-0.36661,-0.46428,48.764
> undo
> select subtract #17
Nothing selected
> mmaker #18 to #9
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 copy of stand.pdb, chain A (#9) with
fold_stand4x_notpr_model_0.cif, chain A (#18), sequence alignment score =
4616.2
RMSD between 144 pruned atom pairs is 0.636 angstroms; (across all 919 pairs:
25.063)
> mmaker #19 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_fl_3x_model_0.cif,
chain A (#19), sequence alignment score = 6466
RMSD between 733 pruned atom pairs is 1.023 angstroms; (across all 1282 pairs:
10.066)
> hide #17 models
> show #19 models
> select add #19
28815 atoms, 29379 bonds, 3846 residues, 1 model selected
> show #18 models
> select add #18
56559 atoms, 57619 bonds, 7522 residues, 2 models selected
> cartoon style sel modeHelix tube sides 20
> select subtract #18
28815 atoms, 29379 bonds, 3846 residues, 1 model selected
> select subtract #19
Nothing selected
> hide #18 models
> hide #19 models
> show #18 models
> hide #18 models
> show #17 models
> hide #17 models
> show #17 models
> hide #17 models
> show #18 models
> hide #18 models
> show #17 models
> hide #17 models
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_7XSTAND_NoTPR/fold_stand_7x_model_1.cif"
Chain information for fold_stand_7x_model_1.cif #20
---
Chain | Description
A B C D E F G | .
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_7XSTAND_NoTPR/fold_stand_7x_model_2.cif"
Chain information for fold_stand_7x_model_2.cif #21
---
Chain | Description
A B C D E F G | .
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_7XSTAND_NoTPR/fold_stand_7x_model_3.cif"
Chain information for fold_stand_7x_model_3.cif #22
---
Chain | Description
A B C D E F G | .
> open "/Users/xuchengtao/Documents/Postdoc/4-program/Collaboration_Stan
> Brouns_Type I-E/20260326 IE STAND loci CRISPR comparison and
> blast/Sca_7XSTAND_NoTPR/fold_stand_7x_model_4.cif"
Chain information for fold_stand_7x_model_4.cif #23
---
Chain | Description
A B C D E F G | .
> hide #20 models
> show #17 models
> hide #!9 models
> hide #21 models
> hide #22 models
> hide #23 models
> show #!14 models
> hide #!14 models
> show #!9 models
> mmaker #20 to #19
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 fold_stand_fl_3x_model_0.cif, chain A (#19) with
fold_stand_7x_model_1.cif, chain A (#20), sequence alignment score = 3554.2
RMSD between 196 pruned atom pairs is 0.418 angstroms; (across all 709 pairs:
20.172)
> mmaker #21 to #19
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 fold_stand_fl_3x_model_0.cif, chain A (#19) with
fold_stand_7x_model_2.cif, chain F (#21), sequence alignment score = 3541.6
RMSD between 214 pruned atom pairs is 0.563 angstroms; (across all 709 pairs:
21.909)
> mmaker #22 to #19
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 fold_stand_fl_3x_model_0.cif, chain A (#19) with
fold_stand_7x_model_3.cif, chain A (#22), sequence alignment score = 3556.6
RMSD between 197 pruned atom pairs is 0.518 angstroms; (across all 709 pairs:
20.263)
> mmaker #23 to #19
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 fold_stand_fl_3x_model_0.cif, chain B (#19) with
fold_stand_7x_model_4.cif, chain E (#23), sequence alignment score = 3562
RMSD between 206 pruned atom pairs is 0.475 angstroms; (across all 709 pairs:
20.407)
> hide #17 models
> show #20 models
> show #20#!9 cartoons
> hide #20#!9 atoms
> cartoon style #9,20 modeHelix tube sides 20
> select add #21
37247 atoms, 37947 bonds, 4963 residues, 1 model selected
> select add #22
74494 atoms, 75894 bonds, 9926 residues, 2 models selected
> select add #23
111741 atoms, 113841 bonds, 14889 residues, 3 models selected
> hide #20#!9 atoms
> show #20#!9 cartoons
> cartoon style #9,20 modeHelix tube sides 20
> select subtract #21
74494 atoms, 75894 bonds, 9926 residues, 2 models selected
> select subtract #22
37247 atoms, 37947 bonds, 4963 residues, 1 model selected
> select subtract #23
Nothing selected
> hide #20 models
> show #21 models
> hide #21#!9 atoms
> show #21#!9 cartoons
> cartoon style #9,21 modeHelix tube sides 20
> hide #21 models
> show #22 models
> show #23 models
> hide #22-23#!9 atoms
> show #22-23#!9 cartoons
> cartoon style #9,22-23 modeHelix tube sides 20
> hide #23 models
> hide #22 models
> show #20 models
> mmaker #23 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_4.cif,
chain G (#23), sequence alignment score = 3596.8
RMSD between 204 pruned atom pairs is 0.495 angstroms; (across all 709 pairs:
21.694)
> mmaker #22 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_3.cif,
chain A (#22), sequence alignment score = 3593.2
RMSD between 187 pruned atom pairs is 0.494 angstroms; (across all 709 pairs:
20.170)
> mmaker #21 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_2.cif,
chain F (#21), sequence alignment score = 3591.4
RMSD between 209 pruned atom pairs is 0.468 angstroms; (across all 709 pairs:
22.647)
> mmaker #20 to #9
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_1.cif,
chain A (#20), sequence alignment score = 3597.4
RMSD between 145 pruned atom pairs is 0.743 angstroms; (across all 709 pairs:
18.820)
> hide #20 models
> mmaker #20 to #9:100-319
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_1.cif,
chain A (#20), sequence alignment score = 1107.7
RMSD between 203 pruned atom pairs is 0.384 angstroms; (across all 220 pairs:
2.953)
> show #20 models
> mmaker #21 to #9:100-319
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_2.cif,
chain A (#21), sequence alignment score = 1107.7
RMSD between 207 pruned atom pairs is 0.451 angstroms; (across all 220 pairs:
1.499)
> mmaker #22 to #9:100-319
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_3.cif,
chain A (#22), sequence alignment score = 1111.3
RMSD between 203 pruned atom pairs is 0.556 angstroms; (across all 220 pairs:
2.610)
> mmaker #23 to #9:100-319
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 copy of stand.pdb, chain A (#9) with fold_stand_7x_model_4.cif,
chain A (#23), sequence alignment score = 1118.5
RMSD between 207 pruned atom pairs is 0.473 angstroms; (across all 220 pairs:
1.682)
> select add #20
37247 atoms, 37947 bonds, 4963 residues, 1 model selected
> select subtract #20
Nothing selected
===== Log before crash end =====
Log:
UCSF ChimeraX version: 1.10.1 (2025-07-24)
© 2016-2025 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
OpenGL version: 4.1 Metal - 89.4
OpenGL renderer: Apple M4 Pro
OpenGL vendor: Apple
Python: 3.11.4
Locale: en_US.UTF-8
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: cocoa
Hardware:
Hardware Overview:
Model Name: MacBook Pro
Model Identifier: Mac16,8
Model Number: Z1FF000ENLL/A
Chip: Apple M4 Pro
Total Number of Cores: 14 (10 performance and 4 efficiency)
Memory: 48 GB
System Firmware Version: 13822.1.2
OS Loader Version: 11881.140.96
Software:
System Software Overview:
System Version: macOS 15.7.1 (24G231)
Kernel Version: Darwin 24.6.0
Time since boot: 29 days, 20 hours, 58 minutes
Graphics/Displays:
Apple M4 Pro:
Chipset Model: Apple M4 Pro
Type: GPU
Bus: Built-In
Total Number of Cores: 20
Vendor: Apple (0x106b)
Metal Support: Metal 3
Displays:
Color LCD:
Display Type: Built-in Liquid Retina XDR Display
Resolution: 3024 x 1964 Retina
Main Display: Yes
Mirror: Off
Online: Yes
Automatically Adjust Brightness: Yes
Connection Type: Internal
LS27D70xE:
Resolution: 3840 x 2160 (2160p/4K UHD 1 - Ultra High Definition)
UI Looks like: 1920 x 1080 @ 60.00Hz
Mirror: Off
Online: Yes
Rotation: Supported
Installed Packages:
alabaster: 1.0.0
appdirs: 1.4.4
appnope: 0.1.4
asttokens: 3.0.0
babel: 2.17.0
beautifulsoup4: 4.13.3
blockdiag: 3.0.0
blosc2: 3.6.1
build: 1.2.2.post1
certifi: 2023.11.17
cftime: 1.6.4.post1
charset-normalizer: 3.4.2
ChimeraX-AddCharge: 1.5.19
ChimeraX-AddH: 2.2.7
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.6.1
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.20.2
ChimeraX-AlphaFold: 1.0.1
ChimeraX-AltlocExplorer: 1.1.2
ChimeraX-AmberInfo: 1.0
ChimeraX-Aniso: 1.1.4
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.60.7
ChimeraX-AtomicLibrary: 14.1.19
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.3
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 3.0.0
ChimeraX-Boltz: 1.0
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.2
ChimeraX-BuildStructure: 2.13.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.5.1
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.4
ChimeraX-ChangeChains: 1.1
ChimeraX-CheckWaters: 1.5
ChimeraX-ChemGroup: 2.0.2
ChimeraX-Clashes: 2.3
ChimeraX-Clipper: 0.25.2
ChimeraX-ColorActions: 1.0.5
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.8
ChimeraX-CommandLine: 1.3
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.10.1
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.5
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.4
ChimeraX-Dicom: 1.2.7
ChimeraX-DistMonitor: 1.4.2
ChimeraX-DockPrep: 1.1.4
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ESMFold: 1.0
ChimeraX-FileHistory: 1.0.1
ChimeraX-FunctionKey: 1.0.1
ChimeraX-Geometry: 1.3
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.4.1
ChimeraX-Hbonds: 2.5.1
ChimeraX-Help: 1.3
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.3
ChimeraX-ISOLDE: 1.10.1
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-KVFinder: 1.6.2
ChimeraX-Label: 1.1.14
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.2
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.3
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0.1
ChimeraX-MapFilter: 2.0.1
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1.1
ChimeraX-Markers: 1.0.1
ChimeraX-Mask: 1.0.2
ChimeraX-MatchMaker: 2.2.2
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.10.1
ChimeraX-MedicalToolbar: 1.1
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.16
ChimeraX-MMTF: 2.2
ChimeraX-ModelArchive: 1.0
ChimeraX-Modeller: 1.5.19
ChimeraX-ModelPanel: 1.5.1
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0.3
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-MutationScores: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.14.1
ChimeraX-OrthoPick: 1.0.1
ChimeraX-PDB: 2.7.10
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.4
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1.3
ChimeraX-ProfileGrids: 1.1.3
ChimeraX-PubChem: 2.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.6.3
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.3.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 4.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.3
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-Segmentations: 3.5.7
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.17.1
ChimeraX-Shape: 1.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.2.1
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-SimilarStructures: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.19.1
ChimeraX-STL: 1.0.1
ChimeraX-Storm: 1.0
ChimeraX-StructMeasure: 1.2.1
ChimeraX-Struts: 1.0.1
ChimeraX-Surface: 1.0.1
ChimeraX-SwapAA: 2.0.1
ChimeraX-SwapRes: 2.5.2
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.2.3
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.45.2
ChimeraX-Umap: 1.0
ChimeraX-uniprot: 2.3.1
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.4
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-vrml: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.5
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.2
contourpy: 1.3.2
coverage: 7.10.0
cxservices: 1.2.3
cycler: 0.12.1
Cython: 3.0.12
debugpy: 1.8.15
decorator: 5.2.1
docutils: 0.21.2
executing: 2.2.0
filelock: 3.18.0
fonttools: 4.59.0
funcparserlib: 2.0.0a0
glfw: 2.9.0
grako: 3.16.5
h5py: 3.14.0
html2text: 2024.2.26
idna: 3.10
ihm: 2.2
imagecodecs: 2024.6.1
imagesize: 1.4.1
iniconfig: 2.1.0
ipykernel: 6.29.5
ipython: 8.26.0
ipywidgets: 8.1.7
jedi: 0.19.1
Jinja2: 3.1.6
jupyter_client: 8.6.3
jupyter_core: 5.8.1
jupyterlab_widgets: 3.0.15
kiwisolver: 1.4.8
line_profiler: 4.2.0
lxml: 5.3.1
lz4: 4.3.2
MarkupSafe: 3.0.2
matplotlib: 3.10.1
matplotlib-inline: 0.1.7
msgpack: 1.1.0
narwhals: 2.16.0
ndindex: 1.10.0
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.11.0
numpy: 2.4.2
numpy: 1.26.4
OpenMM: 8.2.0
openvr: 1.26.701
packaging: 24.2
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pexpect: 4.9.0
pickleshare: 0.7.5
pillow: 10.4.0
pip: 25.0.1
pkginfo: 1.11.1
platformdirs: 4.3.8
plotly: 6.5.2
pluggy: 1.6.0
prompt_toolkit: 3.0.51
psutil: 7.0.0
ptyprocess: 0.7.0
pure_eval: 0.2.3
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
Pygments: 2.18.0
pyKVFinder: 0.9.0
pynmrstar: 3.3.5
pynrrd: 1.0.0
PyOpenGL: 3.1.9
PyOpenGL-accelerate: 3.1.9
pyopenxr: 1.1.4501
pyparsing: 3.2.3
pyproject_hooks: 1.2.0
PyQt6-commercial: 6.8.1
PyQt6-Qt6: 6.8.2
PyQt6-WebEngine-commercial: 6.8.0
PyQt6-WebEngine-Qt6: 6.8.2
PyQt6_sip: 13.10.0
pytest: 8.4.1
pytest-cov: 6.2.1
python-dateutil: 2.9.0.post0
pytz: 2025.2
pyzmq: 27.0.0
qtconsole: 5.5.2
QtPy: 2.4.3
qtshim: 1.1
RandomWords: 0.4.0
requests: 2.32.3
roman-numerals-py: 3.1.0
scipy: 1.14.0
setuptools: 78.1.0
sfftk-rw: 0.8.1
six: 1.16.0
snowballstemmer: 3.0.1
sortedcontainers: 2.4.0
soupsieve: 2.7
Sphinx: 8.2.3
sphinx-autodoc-typehints: 3.1.0
sphinxcontrib-applehelp: 2.0.0
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 2.0.0
sphinxcontrib-htmlhelp: 2.1.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 2.0.0
sphinxcontrib-serializinghtml: 2.0.0
stack-data: 0.6.3
superqt: 0.7.1
tables: 3.10.2
tcia_utils: 1.5.1
tifffile: 2025.3.13
tinyarray: 1.2.4
tomlkit: 0.14.0
tornado: 6.5.1
traitlets: 5.14.3
typing_extensions: 4.14.1
tzdata: 2025.2
urllib3: 2.5.0
wcwidth: 0.2.13
webcolors: 24.11.1
wheel: 0.45.1
wheel-filename: 1.4.2
widgetsnbextension: 4.0.14
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