﻿id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
15244	Crash giving widget focus	chimerax-bug-report@…	Tom Goddard	"{{{
The following bug report has been submitted:
Platform:        macOS-10.16-x86_64-i386-64bit
ChimeraX Version: 1.6.1 (2023-05-09 17:57:07 UTC)
Description
Last time you used ChimeraX it crashed.
Please describe steps that led to the crash here.
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  ""logWritingSignature"" : ""47612cd3244d6da5535561d52c576a7d6508b1e9"",
  ""trialInfo"" : {
  ""rollouts"" : [
    {
      ""rolloutId"" : ""6410af69ed1e1e7ab93ed169"",
      ""factorPackIds"" : {

      },
      ""deploymentId"" : 240000011
    },
    {
      ""rolloutId"" : ""60da5e84ab0ca017dace9abf"",
      ""factorPackIds"" : {

      },
      ""deploymentId"" : 240000008
    }
  ],
  ""experiments"" : [

  ]
}
}


Log:
UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  

> open /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

Opened cryosparc_P61_J150_008_volume_map_sharp.mrc as #1, grid size
300,300,300, pixel 0.825, shown at level 0.62, step 1, values float32  
Opened cryosparc_P59_J39_008_volume_map_sharp.mrc as #3, grid size
256,256,256, pixel 1.08, shown at level 0.614, step 1, values float32  
Opened cryosparc_P100_J155_008_volume_map_sharp.mrc as #5, grid size
240,240,240, pixel 1.16, shown at level 0.614, step 1, values float32  
Opened cryosparc_P113_J33_009_volume_map_sharp.mrc as #7, grid size
320,320,320, pixel 0.844, shown at level 0.34, step 1, values float32  
Log from Fri May 17 17:01:07 2024UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  

> open /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

Opened cryosparc_P61_J150_008_volume_map_sharp.mrc as #1, grid size
300,300,300, pixel 0.825, shown at level 0.62, step 1, values float32  
Opened cryosparc_P59_J39_008_volume_map_sharp.mrc as #3, grid size
256,256,256, pixel 1.08, shown at level 0.614, step 1, values float32  
Opened cryosparc_P100_J155_008_volume_map_sharp.mrc as #5, grid size
240,240,240, pixel 1.16, shown at level 0.614, step 1, values float32  
Opened cryosparc_P113_J33_009_volume_map_sharp.mrc as #7, grid size
320,320,320, pixel 0.844, shown at level 0.34, step 1, values float32  
Log from Fri May 17 16:45:44 2024UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  

> open /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

Opened cryosparc_P61_J150_008_volume_map_sharp.mrc as #1, grid size
300,300,300, pixel 0.825, shown at level 0.62, step 1, values float32  
Opened cryosparc_P59_J39_008_volume_map_sharp.mrc as #3, grid size
256,256,256, pixel 1.08, shown at level 0.614, step 1, values float32  
Log from Thu May 16 16:26:30 2024UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  

> open /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/Cys-
> timer-color-map.cxs

Opened cryosparc_P61_J150_008_volume_map_sharp.mrc as #1, grid size
300,300,300, pixel 0.825, shown at level 0.62, step 1, values float32  
Log from Wed May 15 11:30:14 2024 Startup Messages  
---  
warning | Replacing fetcher for 'pdb_nmr' and format NMRSTAR from NMRSTAR
bundle with that from NMRSTAR bundle  
  
UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-Asp/Cys-
> Trimer/cryosparc_P61_J150_008_volume_map_sharp.mrc

Opened cryosparc_P61_J150_008_volume_map_sharp.mrc as #1, grid size
300,300,300, pixel 0.825, shown at level 0.285, step 2, values float32  

> hide #!1 models

> show #!1 models

> volume #1 step 1

> volume #1 level 0.6637

> set bgColor white

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-Asp/Cys-
> Trimer/iOFS*-GlufitJ150.pdb

Chain information for iOFS*-GlufitJ150.pdb #2  
---  
Chain | Description  
A B C | No description available  
  

> volume #1 level 0.7497

> view orient

> turn x 90

> view orient

> turn x 90

> hide atoms

> view name Cys-trimer-side

> color #2:13-83, 125-275 wheat

> hide #!1 models

> show #!1 models

> ui tool show ""Color Zone""

> color zone #1 near #2 distance 4.95

> hide #!2 models

> show #!2 models

> color single #1

> color zone #1 near #2 distance 4.95

[Repeated 1 time(s)]

> color single #1

> color #2: 84-124, 276-500 skyblue

> color zone #1 near #2 distance 4.95

> hide #!1 models

> show #!1 models

> hide #!1 models

> show #!1 models

> hide cartoons

[Repeated 1 time(s)]

> select #2:13-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> color zone #1 near sel distance 4.95

> hide #!1 models

> show #!1 models

> color zone #1 near sel distance 1

> color zone #1 near sel distance 1.5

[Repeated 3 time(s)]

> color zone #1 near sel distance 1

[Repeated 1 time(s)]

> color zone #1 near sel distance 1.5

[Repeated 1 time(s)]

> color zone #1 near sel distance 2

[Repeated 1 time(s)]

> volume #1 level 0.6

> surface dust #1 size 8.25

> color zone #1 near sel distance 2.5

[Repeated 1 time(s)]

> hide #!1 models

> show #!1 models

> hide #!1 models

> hide #!2 models

> show #!2 models

> show sel atoms

> style sel sphere

Changed 9255 atom styles  

> show #!1 models

> color zone #1 near sel distance 2

> color zone #1 near sel distance 3

[Repeated 1 time(s)]

> color zone #1 near sel distance 5

[Repeated 1 time(s)]

> hide #!2 models

> show #!2 models

> hide #!1 models

> style sel stick

Changed 9255 atom styles  

> style sel ball

Changed 9255 atom styles  

> show #!1 models

> style sel sphere

Changed 9255 atom styles  

> style sel stick

Changed 9255 atom styles  

> volume #1 color #b2b2b282

> ui windowfill toggle

[Repeated 1 time(s)]

> select clear

> volume #1 color #b2b2b2

No atoms selected for color zoning  

> select #2:13-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> color zone #1 near sel distance 5

> color zone #1 near sel distance 2

[Repeated 1 time(s)]

> color zone #1 near sel distance 2.5

[Repeated 2 time(s)]

> view list

Named views: Cys-trimer-side  

> view list

Named views: Cys-trimer-side  

> ui windowfill toggle

[Repeated 1 time(s)]

> ui tool show Log

> view Cys-trimer-side

> hide #!2 models

> view Cys-trimer-side

> turn y 45

> turn y -45

> turn y 5

[Repeated 9 time(s)]

> volume #1 level 0.62

> view name cys-trimer-side-view2

> color #2: 84-124, 276-500 #1F78B4

> color zone #1 near sel distance 2.5

> color zone #1 near sel distance 2

> color zone #1 near sel distance 3

[Repeated 1 time(s)]

> color zone #1 near sel distance 3.5

[Repeated 1 time(s)]

> color zone #1 near sel distance 3

[Repeated 2 time(s)]

> color zone #1 near sel distance 5

[Repeated 1 time(s)]

> color zone #1 near sel distance 6

> hide #!1 models

> show #!2 models

> style sel sphere

Changed 9255 atom styles  

> show #!1 models

> hide #!1 models

> hide sel cartoons

> hide sel atoms

> show sel atoms

> style sel stick

Changed 9255 atom styles  

> style sel ball

Changed 9255 atom styles  

> show #!1 models

> hide #!2 models

> color zone #1 near sel distance 3

> color zone #1 near sel distance 5

[Repeated 1 time(s)]

> color zone #1 near sel distance 300

> color zone #1 near sel distance 3

[Repeated 1 time(s)]

> show #!2 models

> hide #!1 models

> style sel stick

Changed 9255 atom styles  

> show #!1 models

> hide #!2 models

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> view Cys-trimer-side

> view cys-trimer-side-view2

> save /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/Cys-
> timer-color-map.cxs

——— End of log from Wed May 15 11:30:14 2024 ———

opened ChimeraX session  

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-
> Asp/D-Asp/cryosparc_P59_J39_008_volume_map_sharp.mrc

Opened cryosparc_P59_J39_008_volume_map_sharp.mrc as #3, grid size
256,256,256, pixel 1.08, shown at level 0.278, step 1, values float32  

> volume #3 level 0.5221

> hide #!1 models

> view orient

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> hide #!3 models

> show #!1 models

> hide #!1 models

> show #!3 models

> volume #3 level 0.5832

> show #!1 models

> select #3

2 models selected  

> ui mousemode right translate

> undo

> select #3

2 models selected  

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> select #3

2 models selected  

> ui mousemode right ""translate selected models""

> view matrix models #3,1,0,0,-10.058,0,1,0,-11.987,0,0,1,-21.186

> select clear

> ui tool show ""Fit in Map""

> fitmap #3 inMap #1

Fit map cryosparc_P59_J39_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 44135 points  
correlation = 0.2536, correlation about mean = 0.0612, overlap = 1.221e+04  
steps = 84, shift = 0.984, angle = 3.62 degrees  
  
Position of cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.99991380 0.01102271 -0.00713362 -10.30561405  
-0.01144282 0.99802235 -0.06180974 -1.91480729  
0.00643820 0.06188604 0.99806246 -29.57859378  
Axis 0.97822081 -0.10732969 -0.17766368  
Axis point 0.00000000 489.50611572 -54.66462081  
Rotation angle (degrees) 3.62493611  
Shift along axis -4.62060860  
  

> select #3

2 models selected  

> view matrix models
> #3,0.99991,0.011023,-0.0071336,-10.855,-0.011443,0.99802,-0.06181,-3.2356,0.0064382,0.061886,0.99806,-31

> fitmap #3 inMap #1

Fit map cryosparc_P59_J39_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 44135 points  
correlation = 0.2536, correlation about mean = 0.06103, overlap = 1.221e+04  
steps = 68, shift = 2.02, angle = 0.00625 degrees  
  
Position of cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.99991308 0.01111236 -0.00709520 -10.31114501  
-0.01152961 0.99802441 -0.06176037 -1.91436172  
0.00639488 0.06183681 0.99806579 -29.56350258  
Axis 0.97801118 -0.10674552 -0.17916341  
Axis point 0.00000000 489.66143107 -54.58168901  
Rotation angle (degrees) 3.62282061  
Shift along axis -4.58336752  
  

> ui mousemode right ""rotate selected models""

> view matrix models
> #3,0.94589,0.32339,0.02668,-50.56,-0.31394,0.93284,-0.17675,66.272,-0.082047,0.15881,0.98389,-28.404

> ui mousemode right ""translate selected models""

> view matrix models
> #3,0.94589,0.32339,0.02668,-52.716,-0.31394,0.93284,-0.17675,66.3,-0.082047,0.15881,0.98389,-27.57

> fitmap #3 inMap #1

Fit map cryosparc_P59_J39_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 44135 points  
correlation = 0.9155, correlation about mean = 0.8071, overlap = 6.729e+04  
steps = 132, shift = 5.38, angle = 14.2 degrees  
  
Position of cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.98798460 0.15455222 -0.00019946 -33.56844060  
-0.15455221 0.98798462 0.00007039 8.95092523  
0.00020795 -0.00003872 0.99999998 -23.54676633  
Axis -0.00035297 -0.00131803 -0.99999907  
Axis point 40.98681707 220.33071720 0.00000000  
Rotation angle (degrees) 8.89083564  
Shift along axis 23.54679548  
  

> select clear

> hide #!1 models

> volume #3 level 0.614

> hide #!3 models

> show #!1 models

> show #!3 models

> hide #!3 models

> hide #!1 models

> show #!3 models

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-Asp/D-Asp/iOFS*-DAS-
> fitJ39-RSR-45-coot-14.pdb

Summary of feedback from opening /Users/biq2001/Dropbox/Biao's_folder/Cys-and-
D-Asp/D-Asp/iOFS*-DAS-fitJ39-RSR-45-coot-14.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
Duplicate atom serial number found: 3  
Duplicate atom serial number found: 4  
Duplicate atom serial number found: 5  
6193 messages similar to the above omitted  
  
Chain information for iOFS*-DAS-fitJ39-RSR-45-coot-14.pdb #4  
---  
Chain | Description  
A B C | No description available  
  

> ui tool show Matchmaker

> matchmaker #!4 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 iOFS*-GlufitJ150.pdb, chain A (#2) with iOFS*-DAS-
fitJ39-RSR-45-coot-14.pdb, chain A (#4), sequence alignment score = 1972.4  
RMSD between 401 pruned atom pairs is 0.505 angstroms; (across all 406 pairs:
0.601)  
  

> color #4:13-83, 125-275 wheat

> hide #!3 models

> hide #!4 cartoons

> hide #!4 atoms

> show #!4 cartoons

> color #4: 84-124, 276-500 plum

> show #!2 models

> hide #!4 models

> show #!2 cartoons

> hide #!2 cartoons

> hide #!2 atoms

> show #!2 cartoons

> hide #!2 models

> show #!4 models

> show #!3 models

> ui tool show ""Color Zone""

> color zone #3 near #4 distance 6.46

> color zone #3 near #4 distance 5

[Repeated 1 time(s)]

> color zone #3 near #4 distance 3

[Repeated 1 time(s)]

> surface dust #3 size 10.8

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> hide #!3 models

> hide #!4 models

> show #!4 models

> hide #!4 models

> show #!3 models

> show #!4 models

> hide #!3 models

> show #!3 models

> hide #!3 models

> hide #!4 models

> show #!1 models

> hide #!1 models

> show #!3 models

> hide #!3 models

> show #!4 models

> hide #!4 cartoons

[Repeated 1 time(s)]

> show #!4 atoms

> hide #!4 cartoons

[Repeated 2 time(s)]

> hide #!4 atoms

> show #!4 cartoons

> show #!3 models

> hide #!3 models

> hide #!4 models

> show #!4 models

> select $3:10-500

Expected an objects specifier or a keyword  

> select #3:10-500

Nothing selected  

> select #4:10-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> color zone #3 near sel distance 3

> show #!3 models

> show #!2 models

> hide #!4 models

> hide #!3 models

> hide #!2 models

> show #!1 models

> show #!3 models

> hide #!1 models

> view name

Missing or invalid ""name"" argument: Expected a text string  

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> log

> color zone #3 near sel distance 2

[Repeated 1 time(s)]

> select #4:10-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> color zone #3 near sel distance 2

> select #4:10-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> show #!4 models

> color zone #3 near sel distance 2

[Repeated 1 time(s)]

> color zone #3 near sel distance 3

[Repeated 7 time(s)]

> color zone #3 near sel distance 5

[Repeated 1 time(s)]

> color zone #3 near sel distance 3

[Repeated 2 time(s)]

> color zone #3 near sel distance 2

[Repeated 5 time(s)]

> hide #!4 models

> hide #!3 models

> show #!3 models

> show #!4 models

> color zone #3 near sel distance 3

[Repeated 2 time(s)]

> color zone #3 near sel distance 3.5

[Repeated 1 time(s)]

> color zone #3 near sel distance 2.05

[Repeated 1 time(s)]

> color zone #3 near sel distance 2.12

> color zone #3 near sel distance 5.58

> color zone #3 near sel distance 5.27

> color zone #3 near sel distance 3

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> hide #!4 models

> hide #!3 models

> show #!2 models

> show #!1 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!4 models

> hide #!4 models

> show #!3 models

> hide #!3 models

> hide #!1 models

> show #!3 models

> show #!4 models

> hide #!3 models

> show sel atoms

> hide sel cartoons

> style sel stick

Changed 9255 atom styles  

> style sel ball

Changed 9255 atom styles  

> show #!3 models

> hide #!3 models

> style sel stick

Changed 9255 atom styles  

> show #!3 models

> volume #3 level 0.1657

> volume #3 level 0.614

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> save /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

——— End of log from Thu May 16 16:26:30 2024 ———

opened ChimeraX session  

> hide #!3 models

> show #!1 models

> hide #!4 models

> select add #4

9297 atoms, 9417 bonds, 6 pseudobonds, 1236 residues, 2 models selected  

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-Asp/iOFS-L-Asp-
> Trimer/cryosparc_P100_J155_008_volume_map_sharp.mrc

Opened cryosparc_P100_J155_008_volume_map_sharp.mrc as #5, grid size
240,240,240, pixel 1.16, shown at level 0.238, step 1, values float32  

> hide #!1 models

> volume #5 level 0.5038

> show #!3 models

> hide #!3 models

> select #5

2 models selected  

> ui mousemode right ""translate selected models""

> ui mousemode right ""rotate selected models""

> view matrix models
> #5,0.33855,-0.72667,-0.59778,282.92,-0.71099,0.21858,-0.66837,308.02,0.61635,0.65129,-0.44265,39.142

> view matrix models
> #5,0.12434,-0.98778,0.094018,245.6,-0.92369,-0.080622,0.37456,223.18,-0.36241,-0.13342,-0.92242,357.28

> show #!1 models

> ui mousemode right ""translate selected models""

> view matrix models
> #5,0.12434,-0.98778,0.094018,245.72,-0.92369,-0.080622,0.37456,234.64,-0.36241,-0.13342,-0.92242,343.26

> view matrix models
> #5,0.12434,-0.98778,0.094018,236.1,-0.92369,-0.080622,0.37456,210.44,-0.36241,-0.13342,-0.92242,332.37

> ui mousemode right ""rotate selected models""

> view matrix models
> #5,0.22084,-0.97531,0.0018087,234.53,-0.90313,-0.20379,0.37792,223.95,-0.36822,-0.085091,-0.92584,327.06

> view matrix models
> #5,0.70144,-0.71272,0.0011371,130.53,-0.70313,-0.69173,0.16467,294.62,-0.11658,-0.1163,-0.98635,304.79

> view matrix models
> #5,0.64103,-0.73393,-0.22458,175.77,-0.75726,-0.65245,-0.029259,325.9,-0.12505,0.18882,-0.97402,262.21

> view matrix models
> #5,0.66075,-0.70287,0.2634,95.695,-0.68643,-0.7078,-0.16683,344.07,0.3037,-0.070573,-0.95015,233.62

> view matrix models
> #5,0.70933,-0.69412,0.12263,108.68,-0.68313,-0.71985,-0.1231,338.72,0.17372,0.0035526,-0.98479,247.01

> view matrix models
> #5,0.90043,-0.42625,0.086751,50.192,-0.40415,-0.89354,-0.19557,333.95,0.16088,0.14104,-0.97685,228.74

> view matrix models
> #5,0.75412,-0.6558,-0.03509,120.68,-0.64504,-0.72959,-0.2272,350.24,0.1234,0.19397,-0.97322,226.23

> ui tool show ""Fit in Map""

> fitmap #5 inMap #1

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.2219, correlation about mean = 0.03239, overlap = 9620  
steps = 92, shift = 2.03, angle = 4.76 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.77036592 -0.63611202 0.04356409 105.61079017  
-0.61105813 -0.75607860 -0.23442080 350.59906350  
0.18205577 0.15396961 -0.97115861 222.18562015  
Axis 0.94017631 -0.33524668 0.06064795  
Axis point 0.00000000 181.77647009 127.06380850  
Rotation angle (degrees) 168.07963887  
Shift along axis -4.76930740  
  

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.2794, correlation about mean = 0.03792, overlap = 1.236e+04  
steps = 112, shift = 1.63, angle = 7.1 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.90048967 -0.43153651 0.05380142 71.23710333  
-0.42093825 -0.89600200 -0.14139098 346.30685931  
0.10922155 0.10467404 -0.98849077 264.69452092  
Axis 0.97470255 -0.21952792 0.04198141  
Axis point 0.00000000 172.57779889 142.10226702  
Rotation angle (degrees) 172.74845604  
Shift along axis 4.52320995  
  

> show #!2 models

> hide #!1 models

> show #!1 models

> show #!3 models

> hide #!1 models

> view matrix models
> #5,0.91591,-0.39926,0.041284,53.138,-0.38143,-0.89777,-0.22026,337.23,0.12501,0.18599,-0.97457,225.68

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.2844, correlation about mean = 0.06045, overlap = 1.293e+04  
steps = 168, shift = 3.7, angle = 5.39 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.93692161 -0.32707435 0.12328933 38.29272450  
-0.30067741 -0.93401597 -0.19289182 340.98515961  
0.17824417 0.14365420 -0.97344362 245.86383568  
Axis 0.98398515 -0.16067564 0.07717873  
Axis point 0.00000000 162.86356567 136.36862016  
Rotation angle (degrees) 170.15335131  
Shift along axis 1.86692228  
  

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.2845, correlation about mean = 0.06058, overlap = 1.294e+04  
steps = 40, shift = 0.014, angle = 0.0582 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.93661885 -0.32796262 0.12323008 38.45880372  
-0.30161880 -0.93376555 -0.19263435 341.03277028  
0.17824487 0.14325645 -0.97350211 245.93206335  
Axis 0.98390811 -0.16115207 0.07716764  
Axis point 0.00000000 162.92703997 136.37122359  
Rotation angle (degrees) 170.17193494  
Shift along axis 1.85978909  
  

> view matrix models
> #5,0.79963,-0.59231,0.098792,84.321,-0.57293,-0.8018,-0.1699,342.84,0.17985,0.07926,-0.9805,232.02

> ui mousemode right ""translate selected models""

> view matrix models
> #5,0.79963,-0.59231,0.098792,82.009,-0.57293,-0.8018,-0.1699,340.99,0.17985,0.07926,-0.9805,232.95

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.3878, correlation about mean = 0.1191, overlap = 1.897e+04  
steps = 132, shift = 2.58, angle = 13.5 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.94080033 -0.33896115 0.00026654 53.87686734  
-0.33896101 -0.94080030 -0.00046289 315.99131341  
0.00040766 0.00034514 -0.99999985 297.08399870  
Axis 0.98508882 -0.17204647 0.00017083  
Axis point 0.00000000 162.66955152 148.57019566  
Rotation angle (degrees) 179.97650110  
Shift along axis -1.24094134  
  

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.3877, correlation about mean = 0.1188, overlap = 1.896e+04  
steps = 28, shift = 0.0264, angle = 0.0178 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.94069777 -0.33924570 0.00025699 53.93193243  
-0.33924553 -0.94069771 -0.00053006 316.02750096  
0.00042158 0.00041144 -0.99999982 297.09922376  
Axis 0.98506280 -0.17219537 0.00017198  
Axis point 0.00000000 162.69154302 148.58320706  
Rotation angle (degrees) 179.97261895  
Shift along axis -1.24103709  
  

> view matrix models
> #5,0.87696,-0.48056,0.00037145,67.57,-0.48056,-0.87696,-0.0006338,310.66,0.00063032,0.00037732,-1,272.8

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.3877, correlation about mean = 0.1188, overlap = 1.896e+04  
steps = 60, shift = 2.51, angle = 0.00722 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.94065549 -0.33936292 0.00023881 53.95719752  
-0.33936276 -0.94065543 -0.00052778 316.03757417  
0.00040375 0.00041541 -0.99999983 297.10014316  
Axis 0.98505207 -0.17225675 0.00016285  
Axis point 0.00000000 162.70045468 148.58398552  
Rotation angle (degrees) 179.97256951  
Shift along axis -1.24057449  
  

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.3879, correlation about mean = 0.119, overlap = 1.897e+04  
steps = 28, shift = 0.0251, angle = 0.0123 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.94072624 -0.33916672 0.00026887 53.91680347  
-0.33916657 -0.94072621 -0.00048715 316.01382397  
0.00041816 0.00036708 -0.99999984 297.07982204  
Axis 0.98507002 -0.17215407 0.00017410  
Axis point 0.00000000 162.68556005 148.56989705  
Rotation angle (degrees) 179.97515719  
Shift along axis -1.23951695  
  

> view matrix models
> #5,0.877,-0.48048,0.00038981,65.724,-0.48048,-0.877,-0.00059324,307.79,0.00062691,0.00033298,-1,274.79

> view matrix models
> #5,0.877,-0.48048,0.00038981,65.744,-0.48048,-0.877,-0.00059324,307.83,0.00062691,0.00033298,-1,274.8

> view matrix models
> #5,0.877,-0.48048,0.00038981,66.394,-0.48048,-0.877,-0.00059324,309.16,0.00062691,0.00033298,-1,273.65

> view matrix models
> #5,0.877,-0.48048,0.00038981,68.158,-0.48048,-0.877,-0.00059324,308.97,0.00062691,0.00033298,-1,273.01

> ui mousemode right ""rotate selected models""

> view matrix models
> #5,0.82496,-0.56462,0.025344,83.352,-0.56401,-0.81954,0.10118,297.66,-0.036357,-0.097763,-0.99455,290.91

> fitmap #5 inMap #3

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.9602, correlation about mean = 0.8774, overlap = 6.895e+04  
steps = 100, shift = 5.97, angle = 7.35 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.93167673 -0.36328839 -0.00006493 58.61574286  
-0.36328839 -0.93167674 0.00004534 317.97969905  
-0.00007697 -0.00001866 -0.99999999 291.84096413  
Axis -0.98277202 0.18482195 0.00003266  
Axis point 0.00000000 164.50396003 145.91882412  
Rotation angle (degrees) 179.99813436  
Shift along axis 1.17324751  
  

> hide #!2 models

> show #!1 models

> select clear

> fitmap #5 inMap #1

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.8958, correlation about mean = 0.7764, overlap = 6.158e+04  
steps = 40, shift = 0.0035, angle = 0.00485 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.86429891 -0.50297849 0.00016509 73.43999913  
-0.50297850 -0.86429892 0.00002232 314.06928799  
0.00013147 -0.00010233 -0.99999998 268.30361728  
Axis -0.96547979 0.26047798 -0.00007880  
Axis point 0.00000000 166.94586249 134.14360939  
Rotation angle (degrees) 179.99630154  
Shift along axis 10.88215617  
  

> fitmap #5 inMap #1

Fit map cryosparc_P100_J155_008_volume_map_sharp.mrc in map
cryosparc_P61_J150_008_volume_map_sharp.mrc using 42254 points  
correlation = 0.8958, correlation about mean = 0.7764, overlap = 6.158e+04  
steps = 28, shift = 0.00213, angle = 0.00901 degrees  
  
Position of cryosparc_P100_J155_008_volume_map_sharp.mrc (#5) relative to
cryosparc_P61_J150_008_volume_map_sharp.mrc (#1) coordinates:  
Matrix rotation and translation  
0.86422684 -0.50310234 0.00010050 73.47888859  
-0.50310234 -0.86422684 0.00002764 314.07494354  
0.00007295 -0.00007445 -0.99999999 268.30782702  
Axis -0.96546132 0.26054641 -0.00004737  
Axis point 0.00000000 166.95591868 134.14784966  
Rotation angle (degrees) 179.99697055  
Shift along axis 10.87736417  
  

> open /Users/biq2001/Dropbox/Biao's_folder/Cys-and-D-Asp/iOFS-L-Asp-
> Trimer/iOFS_-LAsp-fit-J155-RSR18-coot-13.pdb

Summary of feedback from opening /Users/biq2001/Dropbox/Biao's_folder/Cys-and-
D-Asp/iOFS-L-Asp-Trimer/iOFS_-LAsp-fit-J155-RSR18-coot-13.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
Duplicate atom serial number found: 3  
Duplicate atom serial number found: 4  
Duplicate atom serial number found: 5  
6199 messages similar to the above omitted  
  
Chain information for iOFS_-LAsp-fit-J155-RSR18-coot-13.pdb #6  
---  
Chain | Description  
A B C | No description available  
  

> ui tool show Matchmaker

> matchmaker #!6 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 iOFS*-GlufitJ150.pdb, chain A (#2) with iOFS_-LAsp-
fit-J155-RSR18-coot-13.pdb, chain A (#6), sequence alignment score = 2003  
RMSD between 401 pruned atom pairs is 0.499 angstroms; (across all 406 pairs:
0.606)  
  

> hide #!1 models

> hide #!5 models

> show #!2 models

> hide #!2 models

> hide #!3 models

> hide #!6 atoms

> color #6: 84-124, 276-500 skyblue

> color #4:13-83, 125-275 wheat

> color #6:13-83, 125-275 wheat

> select #5:1-500

Nothing selected  

> select #6:1-500

9255 atoms, 9393 bonds, 6 pseudobonds, 1218 residues, 2 models selected  

> ui tool show ""Color Zone""

> color zone #5 near sel distance 3

> show #!5 models

> view matrix models
> #6,-0.67762,-0.72448,0.12632,300.46,-0.7324,0.68034,-0.026877,135.28,-0.066467,-0.11073,-0.99163,291.79

> view matrix models
> #6,-0.83986,-0.53079,0.11357,297.93,-0.53464,0.84507,-0.0041147,81.061,-0.093794,-0.064177,-0.99352,289.37

> undo

[Repeated 1 time(s)]

> select clear

> ui mousemode right ""translate selected models""

> surface dust #5 size 11.6

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> volume #5 level 0.614

> hide #!6 models

> hide #!5 models

> show #!3 models

> hide #!3 models

> show #!6 models

> hide #!6 models

> show #!5 models

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> lighting simple

> lighting soft

> show #!1 models

> hide #!5 models

> hide #!1 models

> show #!1 models

> show #!3 models

> show #!5 models

> hide #!3 models

> hide #!5 models

> open
> /Users/biq2001/Dropbox/Biao's_folder/R-2HG-300Kv/cryosparc_P113_J33_009_volume_map_sharp.mrc

Opened cryosparc_P113_J33_009_volume_map_sharp.mrc as #7, grid size
320,320,320, pixel 0.844, shown at level 0.13, step 2, values float32  

> volume #7 step 1

> volume #7 level 0.2588

> hide #!1 models

> show #!3 models

> select #7

2 models selected  

> view matrix models #7,1,0,0,-13.679,0,1,0,-7.8079,0,0,1,-16.462

> ui mousemode right ""rotate selected models""

> view matrix models
> #7,0.92031,-0.39099,0.012182,49.073,0.39022,0.91979,0.041453,-55.017,-0.027413,-0.033396,0.99907,-8.0573

> view matrix models
> #7,0.8899,-0.45597,0.012985,61.982,0.45536,0.88966,0.033848,-58.609,-0.026987,-0.024209,0.99934,-9.4142

> ui tool show ""Fit in Map""

[Repeated 1 time(s)]

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 111734 points  
correlation = 0.7367, correlation about mean = 0.557, overlap = 5.634e+04  
steps = 120, shift = 4.27, angle = 6.98 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73524340 -0.67780312 0.00026368 129.93217046  
0.67780317 0.73524337 -0.00020318 -53.12548622  
-0.00005615 0.00032811 0.99999994 6.20312125  
Axis 0.00039192 0.00023593 0.99999990  
Axis point 132.97001462 139.75302306 0.00000000  
Rotation angle (degrees) 42.67221631  
Shift along axis 6.24150962  
  

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 111734 points  
correlation = 0.7365, correlation about mean = 0.5563, overlap = 5.634e+04  
steps = 36, shift = 0.013, angle = 0.0162 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73543410 -0.67759620 0.00028675 129.88092975  
0.67759625 0.73543408 -0.00018346 -53.12569439  
-0.00008658 0.00032922 0.99999994 6.21884555  
Axis 0.00037831 0.00027548 0.99999989  
Axis point 132.97326341 139.75635184 0.00000000  
Rotation angle (degrees) 42.65609372  
Shift along axis 6.25334495  
  

> volume #7 level 0.3741

> view matrix models
> #7,0.84088,-0.54106,0.013416,81.41,0.54097,0.84098,0.010147,-64.368,-0.016773,-0.0012749,0.99986,-14.837

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 76350 points  
correlation = 0.7588, correlation about mean = 0.5537, overlap = 5.336e+04  
steps = 44, shift = 0.0501, angle = 1.39 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73546285 -0.67756498 0.00028914 129.86850420  
0.67756502 0.73546287 -0.00006145 -53.14460946  
-0.00017102 0.00024111 0.99999996 6.22633133  
Axis 0.00022327 0.00033957 0.99999992  
Axis point 132.99652522 139.74244929 0.00000000  
Rotation angle (degrees) 42.65365998  
Shift along axis 6.23728048  
  

> select clear

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> select #7

2 models selected  

> ui mousemode right ""translate selected models""

> view matrix models
> #7,0.83135,-0.55576,7.6709e-05,86.597,0.55576,0.83135,-3.5013e-05,-63.821,-4.4313e-05,7.1739e-05,1,-16.124

> ui tool show ""Fit in Map""

> select clear

> open /Users/biq2001/Dropbox/Biao's_folder/R-2HG-300Kv/8cv3-iofs-Na-
> fit-J33.pdb

Chain information for 8cv3-iofs-Na-fit-J33.pdb #8  
---  
Chain | Description  
A | No description available  
  

> ui tool show Matchmaker

> matchmaker #!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 iOFS*-GlufitJ150.pdb, chain A (#2) with 8cv3-iofs-Na-fit-J33.pdb,
chain A (#8), sequence alignment score = 1933.4  
RMSD between 272 pruned atom pairs is 1.066 angstroms; (across all 406 pairs:
2.311)  
  

> hide #!3 models

> volume #7 level 0.238

> surface dust #7 size 8.44

> volume #7 level 0.34

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> color #8:13-83, 125-275 wheat

> hide #!8 atoms

> color #8: 84-124, 276-500 lightblue greenwheat

Expected a collection of one of 'All', 'atoms', 'bonds', 'cartoons', 'labels',
'models', 'pseudobonds', 'ribbons', 'rings', or 'surfaces' or a keyword  

> color #8: 84-124, 276-500 light green

> open /Users/biq2001/Dropbox/Biao's_folder/R-2HG-300Kv/OFS-Na-fit-J33.pdb

Chain information for OFS-Na-fit-J33.pdb #9  
---  
Chain | Description  
A B C | No description available  
  

> ui tool show Matchmaker

> matchmaker #!2 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 OFS-Na-fit-J33.pdb, chain A (#9) with iOFS*-GlufitJ150.pdb, chain A
(#2), sequence alignment score = 1934.6  
RMSD between 170 pruned atom pairs is 0.633 angstroms; (across all 406 pairs:
4.309)  
  

> ui tool show Matchmaker

> matchmaker #!9 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 iOFS*-GlufitJ150.pdb, chain A (#2) with OFS-Na-fit-J33.pdb, chain A
(#9), sequence alignment score = 1934.6  
RMSD between 170 pruned atom pairs is 0.633 angstroms; (across all 406 pairs:
4.309)  
  

> hide #!8 models

> show #!8 models

> show #!2 models

> hide #!9 models

> show #!9 models

> hide #!9 models

> show #!9 models

> hide #!9 models

> show #!9 models

> hide #!9 models

> show #!7 models

> hide #!2 models

> show #!1 models

> hide #!1 models

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!2 models

> show #!1 models

> hide #!1 models

> close #8

> close #9

> show #!4 models

> ui tool show Matchmaker

> matchmaker #!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 iOFS*-DAS-fitJ39-RSR-45-coot-14.pdb, chain A (#4) with
iOFS*-GlufitJ150.pdb, chain A (#2), sequence alignment score = 1972.4  
RMSD between 401 pruned atom pairs is 0.505 angstroms; (across all 406 pairs:
0.601)  
  

> open /Users/biq2001/Dropbox/Biao's_folder/R-2HG-300Kv/OFS-Na-fit-J33.pdb

Chain information for OFS-Na-fit-J33.pdb #8  
---  
Chain | Description  
A B C | No description available  
  

> ui tool show Matchmaker

> matchmaker #!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 iOFS*-GlufitJ150.pdb, chain A (#2) with OFS-Na-fit-J33.pdb, chain A
(#8), sequence alignment score = 1934.6  
RMSD between 170 pruned atom pairs is 0.633 angstroms; (across all 406 pairs:
4.309)  
  

> hide #!2 models

> hide #!7 models

> hide #!4,8 cartoons

> show #!4,8 cartoons

> hide #!4,8 atoms

> ui tool show ""Fit in Map""

> fitmap #8 inMap #7

Fit molecule OFS-Na-fit-J33.pdb (#8) to map
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) using 9882 atoms  
average map value = 0.6546, steps = 68  
shifted from previous position = 1.44  
rotated from previous position = 1.58 degrees  
atoms outside contour = 3067, contour level = 0.34  
  
Position of OFS-Na-fit-J33.pdb (#8) relative to
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) coordinates:  
Matrix rotation and translation  
-0.50001312 -0.86601783 -0.00002826 319.62473921  
0.86601783 -0.50001312 0.00006628 85.63380241  
-0.00007153 0.00000867 1.00000000 0.00932509  
Axis -0.00003326 0.00002498 1.00000000  
Axis point 135.09245274 135.08300175 0.00000000  
Rotation angle (degrees) 120.00086800  
Shift along axis 0.00083368  
  

> show #!7 models

> hide #!7 models

> hide #!8 models

> hide #!4 models

> show #!3 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> select #7

2 models selected  

> ui mousemode right ""translate selected models""

> view matrix models
> #7,0.83135,-0.55576,7.6709e-05,86.268,0.55576,0.83135,-3.5013e-05,-63.572,-4.4313e-05,7.1739e-05,1,-16.469

> view matrix models
> #7,0.83135,-0.55576,7.6709e-05,86.055,0.55576,0.83135,-3.5013e-05,-63.157,-4.4313e-05,7.1739e-05,1,-17.146

> view matrix models
> #7,0.83135,-0.55576,7.6709e-05,86.264,0.55576,0.83135,-3.5013e-05,-63.27,-4.4313e-05,7.1739e-05,1,-17.499

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 84675 points  
correlation = 0.7523, correlation about mean = 0.5538, overlap = 5.425e+04  
steps = 40, shift = 0.494, angle = 0.00559 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73545234 -0.67757640 0.00026944 129.87532572  
0.67757645 0.73545233 -0.00015573 -53.13708384  
-0.00009264 0.00029710 0.99999995 6.21315379  
Axis 0.00033416 0.00026719 0.99999991  
Axis point 132.98781870 139.75047451 0.00000000  
Rotation angle (degrees) 42.65455030  
Shift along axis 6.24235451  
  

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 84675 points  
correlation = 0.7523, correlation about mean = 0.5537, overlap = 5.425e+04  
steps = 28, shift = 0.0234, angle = 0.00342 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73545746 -0.67757083 0.00032865 129.85427072  
0.67757089 0.73545745 -0.00015470 -53.11693771  
-0.00013689 0.00033646 0.99999993 6.21612344  
Axis 0.00036244 0.00034354 0.99999988  
Axis point 132.95277375 139.73497491 0.00000000  
Rotation angle (degrees) 42.65411830  
Shift along axis 6.24493931  
  

> fitmap #7 inMap #3

Fit map cryosparc_P113_J33_009_volume_map_sharp.mrc in map
cryosparc_P59_J39_008_volume_map_sharp.mrc using 84675 points  
correlation = 0.7524, correlation about mean = 0.5538, overlap = 5.425e+04  
steps = 28, shift = 0.021, angle = 0.00405 degrees  
  
Position of cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) relative to
cryosparc_P59_J39_008_volume_map_sharp.mrc (#3) coordinates:  
Matrix rotation and translation  
0.73544331 -0.67758620 0.00027881 129.87321998  
0.67758625 0.73544329 -0.00020035 -53.13004019  
-0.00006930 0.00033626 0.99999994 6.20473431  
Axis 0.00039597 0.00025687 0.99999989  
Axis point 132.97613447 139.74756737 0.00000000  
Rotation angle (degrees) 42.65531465  
Shift along axis 6.24251236  
  

> fitmap #8 inMap #7

Fit molecule OFS-Na-fit-J33.pdb (#8) to map
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) using 9882 atoms  
average map value = 0.6545, steps = 52  
shifted from previous position = 1.2  
rotated from previous position = 0.00869 degrees  
atoms outside contour = 3071, contour level = 0.34  
  
Position of OFS-Na-fit-J33.pdb (#8) relative to
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) coordinates:  
Matrix rotation and translation  
-0.49993042 -0.86606557 -0.00002676 319.61976063  
0.86606557 -0.49993042 0.00006905 85.61572117  
-0.00007318 0.00001134 1.00000000 -0.00564482  
Axis -0.00003332 0.00002680 1.00000000  
Axis point 135.09245735 135.08269789 0.00000000  
Rotation angle (degrees) 119.99539673  
Shift along axis -0.01399909  
  

> fitmap #8 inMap #7

Fit molecule OFS-Na-fit-J33.pdb (#8) to map
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) using 9882 atoms  
average map value = 0.6545, steps = 40  
shifted from previous position = 0.00401  
rotated from previous position = 0.00962 degrees  
atoms outside contour = 3070, contour level = 0.34  
  
Position of OFS-Na-fit-J33.pdb (#8) relative to
cryosparc_P113_J33_009_volume_map_sharp.mrc (#7) coordinates:  
Matrix rotation and translation  
-0.50007001 -0.86598498 -0.00002809 319.62829963  
0.86598498 -0.50007001 0.00002190 85.65576180  
-0.00003301 -0.00001337 1.00000000 -0.00717938  
Axis -0.00002036 0.00000284 1.00000000  
Axis point 135.08976932 135.08801026 0.00000000  
Rotation angle (degrees) 120.00463194  
Shift along axis -0.01344468  
  

> show #!8 models

> select clear

> view list

Named views: Cys-trimer-side, cys-trimer-side-view2  

> view cys-trimer-side-view2

> hide #!3 models

> color #8: 84-124, 276-500 light green

> color #8:13-83, 125-275 wheat

> hide #!7 models

> lighting simple

> lighting soft

> ui tool show ""Color Zone""

> color zone #7 near #8 distance 5.07

> show #!7 models

> color zone #7 near #8 distance 3

[Repeated 2 time(s)]

> show target m

> hide target m

> show #!7 models

> show #!8 models

> show target m

> hide #!1 models

> hide #!2 models

> hide #!3 models

> hide #!4 models

> hide #!5 models

> hide #!6 models

> select add #7.1

1 model selected  

> view #7.1 clip false

> show #7.1 target m

> ui tool show ""Model Panel""

[Repeated 1 time(s)]

> save /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

——— End of log from Fri May 17 16:45:44 2024 ———

opened ChimeraX session  

> volume #7 level 0.204

> select #8:1-500

9876 atoms, 10023 bonds, 3 pseudobonds, 1299 residues, 2 models selected  

> ui tool show ""Color Zone""

> color zone #5 near #8 distance 1.16

> color zone #7 near sel distance 3

[Repeated 1 time(s)]

> hide #!8 models

> show #!8 models

> hide #!7 models

> hide #!8 models

> show #!8 models

> show #!7 models

> hide #!8 models

> volume #7 level 0.34

> hide #!5 models

> show #!7 models

> show #!8 models

> hide #!8 models

> hide #!7 models

> show #!6 models

> hide #!6 models

> show #!5 models

> hide #!5 models

> show #!3 models

> hide #!3 models

> show #!7 models

> hide #!7 models

> show #!7 models

> color #7 gray

> hide #!7 models

> show #!1 models

> show #!7 models

> color #7 dark gray

> color #7 darkgray

> color #7 silver

> hide #!7 models

> show #!7 models

> hide #!7 models

> color #7 light gray

> color #5 #bfbfbfff models

> show #!7 models

> hide #!7 models

> hide #!1 models

> show #!1 models

> hide #!1 models

> show #!7 models

> color #7 dark gray

> show #!1 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> color #7 light gray

> color #7 silver

> hide #!7 models

> show #!7 models

> hide #!7 models

> show #!7 models

> initial color

Unknown command: initial color  

> initial colors

Unknown command: initial colors  

> initialColors

Unknown command: initialColors  

> save /Users/biq2001/Documents/Work/Cys-story-figures-scrach/figure-2/all-
> ligand-color-map.cxs

——— End of log from Fri May 17 17:01:07 2024 ———

opened ChimeraX session  




OpenGL version: 4.1 INTEL-20.7.2
OpenGL renderer: Intel(R) Iris(TM) Plus Graphics 640
OpenGL vendor: Intel Inc.

Python: 3.9.11
Locale: UTF-8
Qt version: PyQt6 6.4.2, Qt 6.4.2
Qt runtime version: 6.4.3
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Pro
      Model Identifier: MacBookPro14,1
      Processor Name: Dual-Core Intel Core i5
      Processor Speed: 2.3 GHz
      Number of Processors: 1
      Total Number of Cores: 2
      L2 Cache (per Core): 256 KB
      L3 Cache: 4 MB
      Hyper-Threading Technology: Enabled
      Memory: 8 GB
      System Firmware Version: 526.0.0.0.0
      OS Loader Version: 577.140.2~22
      SMC Version (system): 2.43f11

Software:

    System Software Overview:

      System Version: macOS 13.6.6 (22G630)
      Kernel Version: Darwin 22.6.0
      Time since boot: 13 hours, 11 minutes

Graphics/Displays:

    Intel Iris Plus Graphics 640:

      Chipset Model: Intel Iris Plus Graphics 640
      Type: GPU
      Bus: Built-In
      VRAM (Dynamic, Max): 1536 MB
      Vendor: Intel
      Device ID: 0x5926
      Revision ID: 0x0006
      Metal Support: Metal 3
      Displays:
        Color LCD:
          Display Type: Built-In Retina LCD
          Resolution: 2560 x 1600 Retina
          Framebuffer Depth: 30-Bit Color (ARGB2101010)
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: No
          Connection Type: Internal
        DELL U2917W:
          Resolution: 2560 x 1080 (UW-UXGA - Ultra Wide - Ultra Extended Graphics Array)
          UI Looks like: 2560 x 1080 @ 60.00Hz
          Framebuffer Depth: 30-Bit Color (ARGB2101010)
          Display Serial Number: 0PRH47BPALTL
          Mirror: Off
          Online: Yes
          Rotation: Supported
          Connection Type: Thunderbolt/DisplayPort


Installed Packages:
    alabaster: 0.7.13
    appdirs: 1.4.4
    appnope: 0.1.3
    asttokens: 2.2.1
    Babel: 2.12.1
    backcall: 0.2.0
    beautifulsoup4: 4.11.2
    blockdiag: 3.0.0
    build: 0.10.0
    certifi: 2021.10.8
    cftime: 1.6.2
    charset-normalizer: 3.1.0
    ChimeraX-AddCharge: 1.5.9.1
    ChimeraX-AddH: 2.2.5
    ChimeraX-AlignmentAlgorithms: 2.0.1
    ChimeraX-AlignmentHdrs: 3.3.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.9.3
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.0.3
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.43.10
    ChimeraX-AtomicLibrary: 10.0.6
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.3.2
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.1.2
    ChimeraX-BondRot: 2.0.1
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.8
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.2.2
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.3.2
    ChimeraX-ChangeChains: 1.0.2
    ChimeraX-CheckWaters: 1.3.1
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.2.4
    ChimeraX-Clipper: 0.21.0
    ChimeraX-ColorActions: 1.0.3
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.3
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.6.1
    ChimeraX-CoreFormats: 1.1
    ChimeraX-coulombic: 1.4.2
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2
    ChimeraX-DistMonitor: 1.4
    ChimeraX-DockPrep: 1.1.1
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.1.1
    ChimeraX-Hbonds: 2.4
    ChimeraX-Help: 1.2.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ISOLDE: 1.6.0
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-Label: 1.1.7
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.5
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.2
    ChimeraX-Map: 1.1.4
    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: 2.0.12
    ChimeraX-MDcrds: 2.6
    ChimeraX-MedicalToolbar: 1.0.2
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.12
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.9
    ChimeraX-ModelPanel: 1.3.7
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.0
    ChimeraX-NRRD: 1.0
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.10.1
    ChimeraX-PDB: 2.7.2
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.2
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1
    ChimeraX-PubChem: 2.1
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.1
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 3.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.1
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.8.3
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.1
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.10.3
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.1.2
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.2.1
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.1
    ChimeraX-Topography: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.28.4
    ChimeraX-uniprot: 2.2.2
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.2
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.1
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.1.3
    contourpy: 1.0.7
    cxservices: 1.2.2
    cycler: 0.11.0
    Cython: 0.29.33
    debugpy: 1.6.7
    decorator: 5.1.1
    docutils: 0.19
    executing: 1.2.0
    filelock: 3.9.0
    fonttools: 4.39.3
    funcparserlib: 1.0.1
    grako: 3.16.5
    h5py: 3.8.0
    html2text: 2020.1.16
    idna: 3.4
    ihm: 0.35
    imagecodecs: 2022.2.22
    imagesize: 1.4.1
    importlib-metadata: 6.6.0
    ipykernel: 6.21.1
    ipython: 8.10.0
    ipython-genutils: 0.2.0
    ipywidgets: 8.0.6
    jedi: 0.18.2
    Jinja2: 3.1.2
    jupyter-client: 8.0.2
    jupyter-core: 5.3.0
    jupyterlab-widgets: 3.0.7
    kiwisolver: 1.4.4
    line-profiler: 4.0.2
    lxml: 4.9.2
    lz4: 4.3.2
    MarkupSafe: 2.1.2
    matplotlib: 3.6.3
    matplotlib-inline: 0.1.6
    msgpack: 1.0.4
    nest-asyncio: 1.5.6
    netCDF4: 1.6.2
    networkx: 2.8.8
    nibabel: 5.0.1
    nptyping: 2.5.0
    numexpr: 2.8.4
    numpy: 1.23.5
    openvr: 1.23.701
    packaging: 21.3
    ParmEd: 3.4.3
    parso: 0.8.3
    pep517: 0.13.0
    pexpect: 4.8.0
    pickleshare: 0.7.5
    Pillow: 9.3.0
    pip: 23.0
    pkginfo: 1.9.6
    platformdirs: 3.5.0
    prompt-toolkit: 3.0.38
    psutil: 5.9.4
    ptyprocess: 0.7.0
    pure-eval: 0.2.2
    pycollada: 0.7.2
    pydicom: 2.3.0
    Pygments: 2.14.0
    pynrrd: 1.0.0
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 3.0.9
    pyproject-hooks: 1.0.0
    PyQt6-commercial: 6.4.2
    PyQt6-Qt6: 6.4.3
    PyQt6-sip: 13.4.1
    PyQt6-WebEngine-commercial: 6.4.0
    PyQt6-WebEngine-Qt6: 6.4.3
    python-dateutil: 2.8.2
    pytz: 2023.3
    pyzmq: 25.0.2
    qtconsole: 5.4.0
    QtPy: 2.3.1
    RandomWords: 0.4.0
    requests: 2.28.2
    scipy: 1.9.3
    setuptools: 67.4.0
    setuptools-scm: 7.0.5
    sfftk-rw: 0.7.3
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.4.1
    sphinx: 6.1.3
    sphinx-autodoc-typehints: 1.22
    sphinxcontrib-applehelp: 1.0.4
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.2
    sphinxcontrib-htmlhelp: 2.0.1
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 1.0.3
    sphinxcontrib-serializinghtml: 1.1.5
    stack-data: 0.6.2
    tables: 3.7.0
    tcia-utils: 1.2.0
    tifffile: 2022.10.10
    tinyarray: 1.2.4
    tomli: 2.0.1
    tornado: 6.3.1
    traitlets: 5.9.0
    typing-extensions: 4.5.0
    tzdata: 2023.3
    urllib3: 1.26.15
    wcwidth: 0.2.6
    webcolors: 1.12
    wheel: 0.38.4
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.7
    zipp: 3.15.0
}}}
"	defect	closed	normal		Window Toolkit		can't reproduce		Eric Pettersen				all	ChimeraX
