July 2020 - ChimeraX-users - RBVI Mailing Lists

Can I only clip some models, but not all of them?
by Steve Chou 05 Jul '20

05 Jul '20

Hi ChimeraX developers and users, When a ligand is embedded in the protein, can I only clip the surface of the protein, but not the ligand (sticks)? Many thanks, Steve -- Steve Chou

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How to obtain size measures
by Andrea Dallapè 04 Jul '20

04 Jul '20

Dear UCSF Chimera and ChimeraX developers, I would like to ask you if there's a method to obtain the size measures of a protein in order to compare with the heights and lengths obtained by AFM. Could you please suggest me how could I obtain such measurements? Thank you in advance for your help and support, Andrea

2 2

color offset and surface type for mapping Electrostatic Potential
by Steve Chou 02 Jul '20

02 Jul '20

Hello everyone, I tried to map Electrostatic Potential (ESP) onto the molecular surface in ChimeraX v1.0 and PyMOL v2.1, but I found that the results were very different in these two programs. Therefore, I wrote to Elaine Meng and Tom Goddard for help. For your reference, I repost the ideals of our emails below. I first calculated the ESP with DelPhi v5.1 (a relatively old version) to get the .phi file (ESP). PyMOL commands for displaying ESP on the molecular surface are as follows: ------------------------------------------------ load 1ubq.pdb bg_color white remove resn hoh remove hydrogens hide line select heavy, name c*+o*+s*+n* show surface load 1ubq.phi, e_map ramp_new e_lvl, e_map, [-7, 0, 7] set surface_color, e_lvl, 1ubq set light_count, 1 set ambient, 0.5 set reflect, 0.2 ------------------------------------------------ ChimeraX commands for displaying ESP on the molecular surface are as follows: ------------------------------------------------ open 1ubq.pdb open 1ubq.phi hide #2 set bg white surface #1 color electrostatic #1 map #2 palette -7,red:0,white:7,blue material dull lighting simple ------------------------------------------------ In PyMOL, the colors (red/blue) are mainly on the residue (E/D, K/R) tips, while in ChimeraX, the colors are spread. Besides, the surface shapes are also slightly different in these two programs. See the image (left and middle panels) for the different colors and shapes. The color difference is caused by the color offset. The shape difference is also explained below. I changed the color offset to 0. Now the color looks similar in these two programs (left and right panels). The color offset (1.4 A) in ChimeraX gives a better idea of the possible charge interactions with other molecules. ------------------------------------------------ color electrostatic #1 map #2 palette -7,red:0,white:7,blue offset 0.0 ------------------------------------------------ The summary of the explanations from Tom: ------------------------------------------------ One idea I have for why PyMol shows redder tips is because ChimeraX is showing the potential 1.4 Angstroms away from the surface since that is about how far away a binding molecule would be. PyMol may be showing the ESP values exactly on the surface. You can try using 0 offset instead of 1.4 with the "color electrostatic" command "offset" parameter. https://www.cgl.ucsf.edu/chimerax/docs/user/commands/color.html#map ------------------------------------------------ The summary of the explanations from Elaine: ------------------------------------------------ As Tom mentioned, the rationale for the 1.4 A projection is that Chimera and ChimeraX show the solvent-excluded surface (SES), as opposed to the solvent-accessible surface (SAS). The SAS is approximately half a probe radius outward, and the SAS represents the closest possible approach of atomic centers of waters or ligands interacting with the protein, so the result is coloring by what values of the electrostatic potential (ESP) that such ligands would "see". The diagram in this page shows the relationships among SES, SAS, and probe. <http://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html> Possible reasons for difference in Pymol, if the ESP map itself is identical: (1) coloring by offset values or not. It has been my general understanding that when programs color the SES by ESP, the default approach is to color by the values one surface-probe radius outward. (2) shape/location of the surface. Is it an SES or SAS, or neither? Pymol surfaces often look more "melty" or smoothed to me than the SES in Chimera/ChimeraX. (3) the exact color-mapping, i.e. which colors at which values. Pymol ESP coloring often uses a duller-looking blue. ------------------------------------------------ All the best, Steve -- Steve Chou

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color key
by Roberto Marabini 02 Jul '20

02 Jul '20

hi, Is there a colorkey command in chimeraX (http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/2dlabels/2dlabels…>)? If it does not exist, is there any alternative other than using chimera and photoshop? Thanks Roberto

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Is color command slower in ChimeraX than Chimera?
by Mungo Carstairs (Staff) 01 Jul '20

01 Jul '20

Hi, I'm testing driving ChimeraX (or Chimera) from Jalview, in particular colouring structures using the Jalview alignment residue colouring. Ideally this should perform well at scale for large numbers of structures and/or colours (for example a graduated colouring based on some property). I've noticed that ChimeraX appears to do this slower than Chimera. Is there a reason, or something I should do to make the command faster? Here's an example like for like comparison using the Chimera/X command line (also attached as a text file): Chimera 1.15 (build 42156) > open cifID:4zho cifID:5h92 cifID:1a70 cifID:4zhp > focus > color #977b64 #0:2.A,2.B;color #e46daf #0:3.A,3.B;color #7dc891 #0:4.A,4.B;color #768daf #0:5.A,5.B;color #bb1691 #0:6.A,6.B;color #1c5355 #0:7.A,7.B;color #5b1873 #0:8.A,8.B;color #d0af91 #0:9.A,9.B;color #6cb737 #0:10.A,10.B;color #8d7c55 #0:11.A,11.B;color #844173 #0:12.A,12.B;color #1f15a0 #0:13.A,13.B;color #a27f91 #0:14.A,14.B;color #19cb64 #0:15.A,15.B;color #484537 #0:16.A,16.B;color #61be37 #0:17.A,17.B;color #84a173 #0:18.A,18.B;color #c76691 #0:19.A,19.B;color #8f31a0 #0:20.A,20.B;color #9eb9af #0:21.A,21.B;color #531564 #0:22.A,22.B;color #707046 #0:23.A,23.B;color #9b80af #0:24.A,24.B;color #ca18a0 #0:25.A,25.B;color #377382 #0:26.A,26.B;color #26a137 #0:27.A,27.B;color #d3b1a0 #0:28.A,28.B;color #e267af #0:29.A,29.B;color #c023af #0:30.A,30.B;color #b18da0 #0:31.A,31.B;color #88bb55 #0:32.A,32.B;color #1fada0 #0:33.A,33.B;color #b22773 #0:34.A,34.B;color #ad19be #0:35.A,35.B;color #6483af #0:36.A,36.B;color #c9de91 #0:37.A,37.B;color #aab2be #0:38.A,38.B;color #59d164 #0:39.A,39.B;color #6d6037 #0:40.A,40.B;color #1cd937 #0:41.A,41.B;color #b5cb82 #0:42.A,42.B;color #e28191 #0:43.A,43.B;color #9537a0 #0:44.A,44.B;color #d6b0a0 #0:45.A,45.B;color #3bcf46 #0:46.A,46.B;color #2c6737 #0:47.A,47.B;color #e586af #0:48.A,48.B;color #e22daf #0:49.A,49.B;color #e29d91 #0:50.A,50.B;color #493582 #0:51.A,51.B;color #cacca0 #0:52.A,52.B;color #7f2855 #0:53.A,53.B;color #86dd91 #0:54.A,54.B;color #b55764 #0:55.A,55.B;color #4ac155 #0:56.A,56.B;color #614a37 #0:57.A,57.B;color #9e69af #0:58.A,58.B;color #5f8855 #0:59.A,59.B;color #958fa0 #0:60.A,60.B;color #9e45af #0:61.A,61.B;color #b9beaf #0:62.A,62.B;color #4add55 #0:63.A,63.B;color #5ba273 #0:64.A,64.B;color #bedf37 #0:65.A,65.B;color #359546 #0:66.A,66.B;color #262d37 #0:67.A,67.B;color #cf5bbe #0:68.A,68.B;color #505c46 #0:69.A,69.B;color #76db37 #0:70.A,70.B;color #3d37be #0:71.A,71.B;color #a28391 #0:72.A,72.B;color #b5cf64 #0:73.A,73.B;color #88b2a0 #0:74.A,74.B;color #bb4a91 #0:75.A,75.B;color #dc8755 #0:76.A,76.B;color #d579a0 #0:77.A,77.B;color #7c9846 #0:78.A,78.B;color #b57b82 #0:79.A,79.B;color #79cd46 #0:80.A,80.B;color #aa1abe #0:81.A,81.B;color #ab4873 #0:82.A,82.B;color #c6df91 #0:83.A,83.B;color #b3b3be #0:84.A,84.B;color #802d91 #0:85.A,85.B;color #d9c4af #0:86.A,86.B;color #c64d91 #0:87.A,87.B;color #857b46 #0:88.A,88.B;color #a26d91 #0:89.A,89.B;color #c62991 #0:90.A,90.B;color #adb1a0 #0:91.A,91.B;color #584991 #0:92.A,92.B;color #93b382 #0:93.A,93.B;color #48e137 #0:94.A,94.B;color #88c56f #1:1.C;color #7b5d60 #1:2.C;color #32d660 #1:3.C;color #339b7e #1:4.C;color #702460 #1:5.C;color #6725ba #1:6.C;color #dc536f #1:7.C;color #a3db7e #1:8.C;color #a8918d #1:9.C;color #d84eba #1:10.C;color #758b7e #1:11.C;color #88d751 #1:12.C;color #75ab7e #1:13.C;color #8e527e #1:14.C;color #cf53d8 #1:15.C;color #dc636f #1:16.C;color #7d288d #1:17.C;color #707460 #1:18.C;color #6fde51 #1:19.C;color #35a960 #1:20.C;color #627d8d #1:21.C;color #bb42ab #1:22.C;color #327060 #1:23.C;color #a3357e #1:24.C;color #28bd8d #1:25.C;color #8f91ba #1:26.C;color #c856d8 #1:27.C;color #795760 #1:28.C;color #c067c9 #1:29.C;color #669b6f #1:30.C;color #adabd8 #1:31.C;color #889d51 #1:32.C;color #c18f9c #1:33.C;color #26bd51 #1:34.C;color #55cdba #1:35.C;color #7e1a60 #1:36.C;color #238451 #1:37.C;color #68678d #1:38.C;color #6da451 #1:39.C;color #a315d8 #1:40.C;color #88256f #1:41.C;color #1f17ba #1:42.C;color #4a456f #1:43.C;color #6da051 #1:44.C;color #a4bfc9 #1:45.C;color #9557ba #1:46.C;color #d6d0ba #1:47.C;color #791d60 #1:48.C;color #e2e1ab #1:49.C;color #1c616f #1:50.C;color #7fda6f #1:51.C;color #8e907e #1:52.C;color #77559c #1:53.C;color #c4bf8d #1:54.C;color #77759c #1:55.C;color #1658d8 #1:56.C;color #add1d8 #1:57.C;color #aa5aba #1:58.C;color #95d3ba #1:59.C;color #adadd8 #1:60.C;color #aa36ba #1:61.C;color #95afba #1:62.C;color #aa74d8 #1:63.C;color #731bd8 #1:64.C;color #442b6f #1:65.C;color #8f1dba #1:66.C;color #882d51 #1:67.C;color #9b2eab #1:68.C;color #764d51 #1:69.C;color #6adb51 #1:70.C;color #359160 #1:71.C;color #e283ab #1:72.C;color #ddb160 #1:73.C;color #cab2ba #1:74.C;color #5559ba #1:75.C;color #8a876f #1:76.C;color #c76aab #1:77.C;color #62a76f #1:78.C;color #793f60 #1:79.C;color #23be51 #1:80.C;color #bab09c #1:81.C;color #99397e #1:82.C;color #a42bc9 #1:83.C;color #53597e #1:84.C;color #165ad8 #1:85.C;color #9d888d #1:86.C;color #d04dab #1:87.C;color #b1d5ba #1:88.C;color #c66dab #1:89.C;color #44a151 #1:90.C;color #df5760 #1:91.C;color #66df6f #1:92.C;color #cf1dd8 #1:93.C;color #a269ab #1:94.C;color #551fba #1:95.C;color #e4a7c9 #1:96.C;color #1f5c8b #2:1.A;color #a68a40 #2:2.A;color #5f3140 #2:3.A;color #76147c #2:4.A;color #9d5140 #2:5.A;color #6c8ed6 #2:6.A;color #37804f #2:7.A;color #8edb31 #2:8.A;color #7b64e5 #2:9.A;color #ab2140 #2:10.A;color #a89a40 #2:11.A;color #b53231 #2:12.A;color #7e247c #2:13.A;color #6125d6 #2:14.A;color #a2265e #2:15.A;color #97bd7c #2:16.A;color #aa556d #2:17.A;color #a9a140 #2:18.A;color #9c3931 #2:19.A;color #9e407c #2:20.A;color #8faa6d #2:21.A;color #166f8b #2:22.A;color #9bd97c #2:23.A;color #76dad6 #2:24.A;color #cd90e5 #2:25.A;color #2628d6 #2:26.A;color #97ce31 #2:27.A;color #e2c07c #2:28.A;color #933a4f #2:29.A;color #cf328b #2:30.A;color #a27e5e #2:31.A;color #b5ca31 #2:32.A;color #946222 #2:33.A;color #8f546d #2:34.A;color #28a040 #2:35.A;color #ab4740 #2:36.A;color #8c1b6d #2:37.A;color #95946d #2:38.A;color #d63b6d #2:39.A;color #76ba5e #2:40.A;color #b5524f #2:41.A;color #8880d6 #2:42.A;color #b3ae8b #2:43.A;color #9acd31 #2:44.A;color #77924f #2:45.A;color #2cc0d6 #2:46.A;color #a9a340 #2:47.A;color #e2867c #2:48.A;color #b5b431 #2:49.A;color #498e4f #2:50.A;color #64627c #2:51.A;color #85188b #2:52.A;color #e4827c #2:53.A;color #1f1a6d #2:54.A;color #a4a27c #2:55.A;color #cdb2e5 #2:56.A;color #60a45e #2:57.A;color #7d2d40 #2:58.A;color #80c45e #2:59.A;color #444422 #2:60.A;color #7ddb40 #2:61.A;color #688240 #2:62.A;color #1fbfd6 #2:63.A;color #46c05e #2:64.A;color #71584f #2:65.A;color #2686d6 #2:66.A;color #353ce5 #2:67.A;color #c85b8b #2:68.A;color #a37a31 #2:69.A;color #3518e5 #2:70.A;color #4882d6 #2:71.A;color #b55631 #2:72.A;color #74487c #2:73.A;color #6149d6 #2:74.A;color #282c40 #2:75.A;color #211e8b #2:76.A;color #22978b #2:77.A;color #7998e5 #2:78.A;color #a66c40 #2:79.A;color #501931 #2:80.A;color #15dd7c #2:81.A;color #ca756d #2:82.A;color #3b94e5 #2:83.A;color #262cd6 #2:84.A;color #7fc322 #2:85.A;color #a88840 #2:86.A;color #2b7a8b #2:87.A;color #486cd6 #2:88.A;color #994031 #2:89.A;color #71ce31 #2:90.A;color #3a8440 #2:91.A;color #ffffff #2:92.A;color #a2c25e #2:93.A;color #cf968b #2:94.A;color #28c440 #2:95.A;color #7b3ee5 #2:96.A;color #6aa8d6 #2:97.A;color #977b82 #3:2.A;color #683191 #3:3.A;color #7dc8af #3:4.A;color #768dcd #3:5.A;color #bb16af #3:6.A;color #1c5373 #3:7.A;color #3727a0 #3:8.A;color #d0afaf #3:9.A;color #6cb755 #3:10.A;color #8d7c73 #3:11.A;color #26d755 #3:12.A;color #1f15be #3:13.A;color #7e3464 #3:14.A;color #df35be #3:15.A;color #484555 #3:16.A;color #9764cd #3:17.A;color #84a191 #3:18.A;color #c766af #3:19.A;color #6f9a55 #3:20.A;color #9eb9cd #3:21.A;color #531582 #3:22.A;color #707064 #3:23.A;color #9b80cd #3:24.A;color #d0dbaf #3:25.A;color #3773a0 #3:26.A;color #26a155 #3:27.A;color #414855 #3:28.A;color #e267cd #3:29.A;color #c023cd #3:30.A;color #b18dbe #3:31.A;color #84d991 #3:32.A;color #1fadbe #3:33.A;color #bc63cd #3:34.A;color #ad19dc #3:35.A;color #6483cd #3:36.A;color #c9deaf #3:37.A;color #aab2dc #3:38.A;color #59d182 #3:39.A;color #6d6055 #3:40.A;color #1cd955 #3:41.A;color #b5cba0 #3:42.A;color #e281af #3:43.A;color #9537be #3:44.A;color #d6b0be #3:45.A;color #3bcf64 #3:46.A;color #2c6755 #3:47.A;color #e586cd #3:48.A;color #e22dcd #3:49.A;color #e29daf #3:50.A;color #4935a0 #3:51.A;color #caccbe #3:52.A;color #d573be #3:53.A;color #e229cd #3:54.A;color #b55782 #3:55.A;color #e449cd #3:56.A;color #614a55 #3:57.A;color #9e69cd #3:58.A;color #5f8873 #3:59.A;color #958fbe #3:60.A;color #9e45cd #3:61.A;color #975564 #3:62.A;color #1cdd73 #3:63.A;color #5ba291 #3:64.A;color #bedf55 #3:65.A;color #359564 #3:66.A;color #262d55 #3:67.A;color #711fa0 #3:68.A;color #505c64 #3:69.A;color #662773 #3:70.A;color #d319be #3:71.A;color #e2a1cd #3:72.A;color #b5cf82 #3:73.A;color #88b2be #3:74.A;color #bb4aaf #3:75.A;color #dc8773 #3:76.A;color #d579be #3:77.A;color #7c9864 #3:78.A;color #9d6c91 #3:79.A;color #79cd64 #3:80.A;color #aa1adc #3:81.A;color #ab4891 #3:82.A;color #1ca373 #3:83.A;color #8b4a73 #3:84.A;color #802daf #3:85.A;color #d9c4cd #3:86.A;color #c64daf #3:87.A;color #857b64 #3:88.A;color #a26daf #3:89.A;color #c629af #3:90.A;color #adb1be #3:91.A;color #5849af #3:92.A;color #93b3a0 #3:93.A;color #48e155 #3:94.A;color #93d3a0 #3:95.A;color #dc4d73 #3:96.A;color #d53fbe #3:97.A;color #6a4f55 #3:98.A On my Macbook these color commands take about 2 seconds. ChimeraX 1.0 (2020-06-04): > open pdb:4zho pdb:5h92 pdb:1a70 pdb:4zhp > view > color #1/A:2/B:2 #977b64;color #1/A:3/B:3 #e46daf;color #1/A:4/B:4 #7dc891;color #1/A:5/B:5 #768daf;color #1/A:6/B:6 #bb1691;color #1/A:7/B:7 #1c5355;color #1/A:8/B:8 #5b1873;color #1/A:9/B:9 #d0af91;color #1/A:10/B:10 #6cb737;color #1/A:11/B:11 #8d7c55;color #1/A:12/B:12 #844173;color #1/A:13/B:13 #1f15a0;color #1/A:14/B:14 #a27f91;color #1/A:15/B:15 #19cb64;color #1/A:16/B:16 #484537;color #1/A:17/B:17 #61be37;color #1/A:18/B:18 #84a173;color #1/A:19/B:19 #c76691;color #1/A:20/B:20 #8f31a0;color #1/A:21/B:21 #9eb9af;color #1/A:22/B:22 #531564;color #1/A:23/B:23 #707046;color #1/A:24/B:24 #9b80af;color #1/A:25/B:25 #ca18a0;color #1/A:26/B:26 #377382;color #1/A:27/B:27 #26a137;color #1/A:28/B:28 #d3b1a0;color #1/A:29/B:29 #e267af;color #1/A:30/B:30 #c023af;color #1/A:31/B:31 #b18da0;color #1/A:32/B:32 #88bb55;color #1/A:33/B:33 #1fada0;color #1/A:34/B:34 #b22773;color #1/A:35/B:35 #ad19be;color #1/A:36/B:36 #6483af;color #1/A:37/B:37 #c9de91;color #1/A:38/B:38 #aab2be;color #1/A:39/B:39 #59d164;color #1/A:40/B:40 #6d6037;color #1/A:41/B:41 #1cd937;color #1/A:42/B:42 #b5cb82;color #1/A:43/B:43 #e28191;color #1/A:44/B:44 #9537a0;color #1/A:45/B:45 #d6b0a0;color #1/A:46/B:46 #3bcf46;color #1/A:47/B:47 #2c6737;color #1/A:48/B:48 #e586af;color #1/A:49/B:49 #e22daf;color #1/A:50/B:50 #e29d91;color #1/A:51/B:51 #493582;color #1/A:52/B:52 #cacca0;color #1/A:53/B:53 #7f2855;color #1/A:54/B:54 #86dd91;color #1/A:55/B:55 #b55764;color #1/A:56/B:56 #4ac155;color #1/A:57/B:57 #614a37;color #1/A:58/B:58 #9e69af;color #1/A:59/B:59 #5f8855;color #1/A:60/B:60 #958fa0;color #1/A:61/B:61 #9e45af;color #1/A:62/B:62 #b9beaf;color #1/A:63/B:63 #4add55;color #1/A:64/B:64 #5ba273;color #1/A:65/B:65 #bedf37;color #1/A:66/B:66 #359546;color #1/A:67/B:67 #262d37;color #1/A:68/B:68 #cf5bbe;color #1/A:69/B:69 #505c46;color #1/A:70/B:70 #76db37;color #1/A:71/B:71 #3d37be;color #1/A:72/B:72 #a28391;color #1/A:73/B:73 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#b55782;color #4/A:56 #e449cd;color #4/A:57 #614a55;color #4/A:58 #9e69cd;color #4/A:59 #5f8873;color #4/A:60 #958fbe;color #4/A:61 #9e45cd;color #4/A:62 #975564;color #4/A:63 #1cdd73;color #4/A:64 #5ba291;color #4/A:65 #bedf55;color #4/A:66 #359564;color #4/A:67 #262d55;color #4/A:68 #711fa0;color #4/A:69 #505c64;color #4/A:70 #662773;color #4/A:71 #d319be;color #4/A:72 #e2a1cd;color #4/A:73 #b5cf82;color #4/A:74 #88b2be;color #4/A:75 #bb4aaf;color #4/A:76 #dc8773;color #4/A:77 #d579be;color #4/A:78 #7c9864;color #4/A:79 #9d6c91;color #4/A:80 #79cd64;color #4/A:81 #aa1adc;color #4/A:82 #ab4891;color #4/A:83 #1ca373;color #4/A:84 #8b4a73;color #4/A:85 #802daf;color #4/A:86 #d9c4cd;color #4/A:87 #c64daf;color #4/A:88 #857b64;color #4/A:89 #a26daf;color #4/A:90 #c629af;color #4/A:91 #adb1be;color #4/A:92 #5849af;color #4/A:93 #93b3a0;color #4/A:94 #48e155;color #4/A:95 #93d3a0;color #4/A:96 #dc4d73;color #4/A:97 #d53fbe;color #4/A:98 #6a4f55 These color commands take 15-16 seconds. Thanks, Mungo [University of Dundee shield logo]<http://uod.ac.uk/sig-home> Mungo Carstairs Jalview Computational Scientist The Barton Group Division of Computational Biology School of Life Sciences University of Dundee, Dundee, Scotland, UK www.jalview.org<http://www.jalview.org> www.compbio.dundee.ac.uk<http://www.compbio.dundee.ac.uk> g.m.carstairs(a)dundee.ac.uk<mailto:g.m.carstairs@dundee.ac.uk> [University of Dundee Facebook]<http://uod.ac.uk/sig-fb> [University of Dundee Twitter] <http://uod.ac.uk/sig-tw> [University of Dundee LinkedIn] <http://uod.ac.uk/sig-li> [University of Dundee YouTube] <http://uod.ac.uk/sig-yt> [University of Dundee Instagram] <http://uod.ac.uk/sig-ig> [University of Dundee Snapchat] <http://uod.ac.uk/sig-sc> We're Scottish University of the Year again!<http://uod.ac.uk/sig-strapline> The Times / Sunday Times Good University Guide 2016 and 2017 The University of Dundee is a registered Scottish Charity, No: SC015096

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