Project name: SsCas8e

Status: done

Started: 2026-05-13 10:05:41
Settings
Chain sequence(s) A: MFSLIEAPWLPVIRADGRQDQISPRQLTDDQVIDLDWPRADFQGAAYQLLIGLLQTAYSPQDEEAWQEVWDNGLGEGWQAALTSLAPAMQFGPQKPAFLQDFSSLDSDPMPISGLLIEAPGGNTLKLNKDHFIKRGTVKAICPHCTAMALYTLQTNSPSGGVGHRTGMRGGGPITTLLMPTDNHQPLWRKLWMNVMTQTVIPRSGCSSAVFPWLAATHTSEGDKDKVTPENADELQAYWGMPRRIEIDFSQSQAGKCDLCGTVSASLLTHYRTKNYGVQYDSWQHPLTPYRQSLKDGLLLSVKGQPGGLVYRDWLGVVLGNEDRNNVTIPARVVQKNHGYKCLRRKVGVWCFGYDMDNMKARCWYEHHVPLLEGASTEIRDYLPSAIELATDTQTLLRQSVKEAWFDRPKDVGGDFSFIDVAFWQETEQFFVRLYQNLVNGQPAAEALRQWQHALYLYLLGTYDRLTFGNPDQQGDLLRAVGARNKMVKFFYSQKIAKLIKQMQPENMEAQNG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:05)
Show buried residues

Minimal score value
-4.0794
Maximal score value
1.9248
Average score
-0.8452
Total score value
-433.6044

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 0.8877
2 F A 0.3628
3 S A -0.3347
4 L A 0.0000
5 I A 0.0000
6 E A -1.7160
7 A A -0.9392
8 P A -1.0310
9 W A 0.0000
10 L A 0.0000
11 P A -0.8279
12 V A 0.0000
13 I A -1.6514
14 R A -2.7308
15 A A -2.5350
16 D A -2.8949
17 G A -2.6602
18 R A -3.3301
19 Q A -2.9031
20 D A -2.1461
21 Q A -1.3952
22 I A 0.0000
23 S A 0.0000
24 P A 0.0000
25 R A -1.3917
26 Q A -1.6088
27 L A 0.0000
28 T A -1.6394
29 D A -2.0284
30 D A -2.8552
31 Q A -2.7407
32 V A 0.0000
33 I A -1.5800
34 D A -0.8970
35 L A 0.0000
36 D A -0.7499
37 W A 0.0000
38 P A -0.6680
39 R A 0.0000
40 A A -0.5905
41 D A 0.0000
42 F A 0.0000
43 Q A -0.2670
44 G A 0.0000
45 A A 0.0000
46 A A 0.0000
47 Y A 0.0000
48 Q A 0.0000
49 L A 0.0000
50 L A 0.0000
51 I A 0.0000
52 G A 0.0000
53 L A 0.0000
54 L A 0.0000
55 Q A 0.0000
56 T A 0.0000
57 A A 0.0000
58 Y A -0.2163
59 S A 0.0000
60 P A 0.0000
61 Q A -2.5915
62 D A -3.1870
63 E A -3.8110
64 E A -3.7831
65 A A -2.8115
66 W A 0.0000
67 Q A -3.2193
68 E A -3.5638
69 V A -2.1394
70 W A 0.0000
71 D A -3.0705
72 N A -2.7187
73 G A -2.1993
74 L A 0.0000
75 G A -1.6937
76 E A -2.2960
77 G A -1.3496
78 W A 0.0000
79 Q A -1.2294
80 A A -0.6356
81 A A -0.4792
82 L A 0.0000
83 T A -0.5009
84 S A -0.3129
85 L A 0.0000
86 A A -0.4147
87 P A -0.2926
88 A A 0.0000
89 M A 0.0000
90 Q A -0.4408
91 F A 0.0000
92 G A 0.0000
93 P A -0.7096
94 Q A -1.2514
95 K A -0.9272
96 P A -0.4682
97 A A 0.0000
98 F A 0.0000
99 L A 0.0000
100 Q A 0.0000
101 D A 0.0000
102 F A 0.3278
103 S A -0.2036
104 S A -0.7336
105 L A 0.0000
106 D A -2.4964
107 S A -2.0804
108 D A -2.3343
109 P A -1.2056
110 M A -0.2661
111 P A -0.8224
112 I A 0.0000
113 S A -1.1319
114 G A -0.6929
115 L A 0.0000
116 L A 0.0000
117 I A 0.0000
118 E A -1.3132
119 A A 0.0000
120 P A -1.6805
121 G A -1.2699
122 G A -1.3223
123 N A -1.3964
124 T A 0.0000
125 L A -0.2491
126 K A -1.5187
127 L A -1.0088
128 N A -1.8585
129 K A -1.9210
130 D A -1.2402
131 H A -1.3135
132 F A -0.9686
133 I A -1.5855
134 K A -2.8235
135 R A -3.0994
136 G A -2.2059
137 T A -1.9144
138 V A 0.0000
139 K A -2.3615
140 A A 0.0000
141 I A 0.0000
142 C A 0.0000
143 P A 0.0606
144 H A -0.2144
145 C A 0.0000
146 T A 0.0000
147 A A 0.0000
148 M A 0.0000
149 A A 0.0000
150 L A 0.0000
151 Y A 0.0000
152 T A 0.0000
153 L A 0.0000
154 Q A 0.0000
155 T A -0.0501
156 N A 0.0000
157 S A 0.0000
158 P A 0.0000
159 S A -0.5319
160 G A -0.2752
161 G A 0.4103
162 V A 1.4258
163 G A 0.1587
164 H A -0.0585
165 R A -0.3804
166 T A -0.5311
167 G A -0.3017
168 M A -0.2928
169 R A 0.0000
170 G A -0.2959
171 G A 0.0000
172 G A 0.0000
173 P A 0.0000
174 I A 0.0000
175 T A 0.0000
176 T A 0.0000
177 L A 0.0000
178 L A 0.0000
179 M A 0.0000
180 P A 0.0000
181 T A -2.0461
182 D A -2.4535
183 N A -2.3688
184 H A -2.4097
185 Q A -1.9249
186 P A -1.8375
187 L A 0.0000
188 W A 0.0000
189 R A -0.8326
190 K A 0.0000
191 L A 0.0000
192 W A 0.0000
193 M A 0.0000
194 N A 0.0000
195 V A 0.0000
196 M A 0.0000
197 T A 0.0000
198 Q A -1.4624
199 T A -1.0032
200 V A -0.6922
201 I A 0.0000
202 P A -1.2489
203 R A -1.6791
204 S A -1.0543
205 G A -0.6892
206 C A -0.1979
207 S A -0.1218
208 S A -0.0443
209 A A -0.4340
210 V A 0.0000
211 F A 0.0000
212 P A 0.0000
213 W A 0.0000
214 L A 0.2726
215 A A 0.1074
216 A A 0.0775
217 T A -0.2189
218 H A -1.4331
219 T A -2.0042
220 S A 0.0000
221 E A -3.0007
222 G A -3.0731
223 D A -3.8049
224 K A -4.0143
225 D A -4.0794
226 K A -2.8932
227 V A 0.0000
228 T A -1.9019
229 P A -1.8525
230 E A -2.6640
231 N A -2.5559
232 A A -1.5245
233 D A -1.4907
234 E A -1.5525
235 L A 0.0000
236 Q A 0.0000
237 A A 0.0000
238 Y A 0.0000
239 W A 0.0000
240 G A -0.0527
241 M A 0.0000
242 P A 0.0000
243 R A -0.5490
244 R A 0.0000
245 I A 0.0000
246 E A -0.6234
247 I A 0.0000
248 D A 0.0000
249 F A -0.2042
250 S A -0.6683
251 Q A -1.2217
252 S A -1.0838
253 Q A -1.4294
254 A A -0.5250
255 G A -0.8572
256 K A -1.4808
257 C A 0.0000
258 D A -1.6884
259 L A -0.8608
260 C A -0.1697
261 G A -0.6842
262 T A 0.0164
263 V A 0.8153
264 S A 0.1179
265 A A -0.1366
266 S A -0.4885
267 L A 0.0000
268 L A 0.0000
269 T A -1.0043
270 H A -0.9427
271 Y A 0.0000
272 R A -1.3986
273 T A -1.2883
274 K A -1.4116
275 N A -0.6913
276 Y A -0.8781
277 G A 0.0000
278 V A 0.0000
279 Q A -1.7578
280 Y A -0.8471
281 D A -1.2748
282 S A -0.7293
283 W A 0.0000
284 Q A -0.4393
285 H A 0.0000
286 P A 0.0000
287 L A 0.0000
288 T A 0.0000
289 P A 0.0000
290 Y A 0.0000
291 R A -0.1217
292 Q A -0.2263
293 S A -1.1249
294 L A -1.3963
295 K A -2.4633
296 D A -2.1196
297 G A -0.4108
298 L A 1.1300
299 L A 1.4962
300 L A 1.6682
301 S A 0.3269
302 V A 0.0000
303 K A -1.1319
304 G A 0.0000
305 Q A -1.4973
306 P A -0.5867
307 G A 0.0000
308 G A -0.6959
309 L A 0.0000
310 V A 0.0000
311 Y A 0.0000
312 R A -1.2048
313 D A -0.7635
314 W A 0.0000
315 L A 0.0000
316 G A 0.0000
317 V A 0.0000
318 V A 0.0000
319 L A -0.1934
320 G A -0.5392
321 N A -1.9632
322 E A -3.4673
323 D A -3.9727
324 R A -3.7550
325 N A -3.4568
326 N A -2.5483
327 V A -1.6270
328 T A -0.9067
329 I A -0.0562
330 P A 0.0000
331 A A 0.0000
332 R A -1.0194
333 V A 0.0000
334 V A 0.0000
335 Q A -1.6450
336 K A -2.2063
337 N A 0.0000
338 H A -1.9084
339 G A -1.8733
340 Y A -1.9420
341 K A -2.7903
342 C A -2.1008
343 L A 0.0000
344 R A -3.9744
345 R A -3.7996
346 K A -3.5973
347 V A 0.0000
348 G A -1.3834
349 V A 0.0000
350 W A 0.0000
351 C A 0.0000
352 F A 0.0000
353 G A 0.0000
354 Y A 0.0000
355 D A 0.0000
356 M A -1.7012
357 D A -2.2730
358 N A -1.9548
359 M A -0.8883
360 K A -2.3028
361 A A 0.0000
362 R A -2.0049
363 C A -1.2693
364 W A 0.0000
365 Y A -0.2318
366 E A -0.5262
367 H A -0.8346
368 H A -1.1968
369 V A 0.0000
370 P A -0.9324
371 L A 0.0000
372 L A 0.0000
373 E A -1.2504
374 G A -1.1031
375 A A -0.5870
376 S A -1.1184
377 T A -1.6142
378 E A -1.9971
379 I A 0.0000
380 R A -3.0011
381 D A -2.8573
382 Y A -1.3476
383 L A 0.0000
384 P A -1.5251
385 S A -0.7501
386 A A 0.0000
387 I A -0.5400
388 E A -1.1245
389 L A 0.0000
390 A A 0.0000
391 T A -0.7658
392 D A -1.0840
393 T A 0.0000
394 Q A 0.0000
395 T A -0.8236
396 L A 0.0000
397 L A 0.0000
398 R A -1.2048
399 Q A -1.9203
400 S A 0.0000
401 V A 0.0000
402 K A -1.6144
403 E A -2.0029
404 A A 0.0000
405 W A -0.7510
406 F A -1.8119
407 D A -3.1880
408 R A -3.6668
409 P A -2.9848
410 K A -3.5519
411 D A -3.3390
412 V A -2.1351
413 G A -1.6304
414 G A -1.7148
415 D A -1.8279
416 F A 0.0000
417 S A -0.1395
418 F A 1.0439
419 I A 0.0000
420 D A 0.0747
421 V A 0.3034
422 A A -0.1549
423 F A 0.0000
424 W A 0.0000
425 Q A -1.8145
426 E A -1.5923
427 T A 0.0000
428 E A -1.8306
429 Q A -1.9206
430 F A -1.2128
431 F A 0.0000
432 V A -1.2583
433 R A -2.3497
434 L A 0.0000
435 Y A 0.0000
436 Q A -1.9929
437 N A -1.9328
438 L A 0.0000
439 V A -1.3970
440 N A -1.7446
441 G A -1.4088
442 Q A -1.3914
443 P A -1.5164
444 A A -1.3421
445 A A 0.0000
446 E A -2.2239
447 A A 0.0000
448 L A 0.0000
449 R A -2.1643
450 Q A -1.8628
451 W A 0.0000
452 Q A -0.9565
453 H A -0.9365
454 A A -0.1773
455 L A 0.0000
456 Y A 0.7091
457 L A 1.3938
458 Y A 0.6155
459 L A 0.0000
460 L A 0.1238
461 G A -0.3976
462 T A 0.0000
463 Y A 0.0000
464 D A -1.1340
465 R A -2.0613
466 L A -0.9714
467 T A -0.5368
468 F A -0.2193
469 G A -1.4835
470 N A -1.9891
471 P A -1.7406
472 D A -2.6183
473 Q A -2.0226
474 Q A -2.0278
475 G A -1.3414
476 D A -0.7178
477 L A 1.6768
478 L A 1.9248
479 R A 0.3253
480 A A 0.0000
481 V A 1.0317
482 G A -0.4288
483 A A 0.0000
484 R A -1.1922
485 N A -2.1265
486 K A -2.3140
487 M A 0.0000
488 V A -0.6524
489 K A -1.2910
490 F A 0.8062
491 F A 0.0000
492 Y A 0.3660
493 S A 0.1002
494 Q A 0.0000
495 K A -1.9072
496 I A 0.0000
497 A A 0.0000
498 K A -2.0463
499 L A -1.0134
500 I A 0.0000
501 K A -2.5924
502 Q A -2.2555
503 M A -2.0036
504 Q A -2.6468
505 P A -2.3302
506 E A -3.0065
507 N A -2.6776
508 M A -1.4481
509 E A -2.8013
510 A A -2.1303
511 Q A -2.3843
512 N A -2.4144
513 G A -1.7719
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Laboratory of Theory of Biopolymers 2018