Project name: 9c45f5fc22dd5f8

Status: done

Started: 2025-07-14 13:38:38
Settings
Chain sequence(s) A: MEKQWWKEAVVYQVYPRSFKDADGDGTGDLLGVLSKLDYLQDLGIDVIWLSPVYQSPNDDNGYDISDYQKIMDEFGTMEDFDELLREVHNRGMKLIMDLVINHTSDEHRWFQESKSSKQNPYRDYYIWHPGKDGKEPNNWASIFEGSIWEYDEYTEEYYMHVFSKKQPDLNWENPEVRQELYKMVNWWLDKGIDGFRIDAISHIKKVPGYPDLPELDGQTFVPSHDGHRNREGIHVFLEELVKETFSQYDIMTVGEANGVTVEEADQWVGEKEGKFDMIFQFEHVGLWERSKEKVDIHELKEIFTKWQTSLNGKGWNALFLENHDLPRTVSILGDEGTYRVESSKCLATLYFFMQGTPFIYQGQEIGMTNVQFPSIEDYDDVAIKNFYKKETERGVPHEEVMSVIWRTGRDNSRTPMQWSAEDSAGFTTGTPWLKVNPNFREINVAAEQNKRDSIYYYYQKMIQIRKQEKALIYGDYTPFLEEHDQIFSYIRSGEEGKYMILANLSSERAFFNWPDEFAANQVLLCNYTGPLEHSLLQPFEARVYKIG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:18)
Show buried residues

Minimal score value
-4.0587
Maximal score value
0.9908
Average score
-0.8963
Total score value
-491.1829

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 -1.0675
2 E A -2.6031
3 K A -2.6353
4 Q A -1.7764
5 W A -0.7421
6 W A 0.0000
7 K A 0.0000
8 E A -0.9961
9 A A 0.0000
10 V A 0.0000
11 V A 0.0000
12 Y A 0.0000
13 Q A 0.0000
14 V A 0.0000
15 Y A 0.0000
16 P A 0.0000
17 R A 0.0000
18 S A 0.0000
19 F A 0.0000
20 K A -0.4136
21 D A 0.0000
22 A A -1.0598
23 D A -2.3492
24 G A -2.0134
25 D A -2.5721
26 G A 0.0000
27 T A 0.0000
28 G A 0.0000
29 D A -0.9155
30 L A 0.0000
31 L A 0.1579
32 G A 0.0000
33 V A 0.0000
34 L A -0.1330
35 S A -0.3295
36 K A -0.8581
37 L A 0.0000
38 D A -2.7295
39 Y A 0.0000
40 L A 0.0000
41 Q A -2.5291
42 D A -2.7395
43 L A 0.0000
44 G A -1.7421
45 I A 0.0000
46 D A -0.8943
47 V A 0.0000
48 I A 0.0000
49 W A 0.0000
50 L A 0.0000
51 S A 0.0000
52 P A 0.0000
53 V A 0.0000
54 Y A 0.0000
55 Q A -1.5547
56 S A 0.0000
57 P A -1.0908
58 N A -0.7008
59 D A -1.1570
60 D A 0.0000
61 N A 0.0000
62 G A 0.0000
63 Y A 0.0000
64 D A 0.0000
65 I A 0.0000
66 S A -1.8393
67 D A -2.1508
68 Y A 0.0000
69 Q A -1.4659
70 K A -2.0132
71 I A 0.0000
72 M A 0.0000
73 D A -2.4451
74 E A -2.0517
75 F A 0.0000
76 G A -1.3564
77 T A -1.6509
78 M A -1.8210
79 E A -2.6106
80 D A -1.8913
81 F A 0.0000
82 D A -2.9423
83 E A -2.5167
84 L A 0.0000
85 L A 0.0000
86 R A -3.0246
87 E A -2.4030
88 V A 0.0000
89 H A -2.2818
90 N A -2.4411
91 R A -2.2613
92 G A -1.7309
93 M A 0.0000
94 K A -1.2847
95 L A 0.0000
96 I A 0.0000
97 M A 0.0000
98 D A 0.0000
99 L A 0.0000
100 V A 0.0000
101 I A 0.0000
102 N A 0.0000
103 H A 0.0000
104 T A 0.0000
105 S A 0.0000
106 D A -2.2068
107 E A -3.0357
108 H A 0.0000
109 R A -3.0925
110 W A 0.0000
111 F A 0.0000
112 Q A -2.9384
113 E A -2.5141
114 S A 0.0000
115 K A -1.7358
116 S A -1.2528
117 S A -1.3977
118 K A -2.2821
119 Q A -2.1453
120 N A -1.7390
121 P A -1.1673
122 Y A -1.7429
123 R A 0.0000
124 D A -2.5806
125 Y A 0.0000
126 Y A 0.0000
127 I A 0.0000
128 W A -0.6221
129 H A -0.7497
130 P A -1.6448
131 G A -2.5849
132 K A -3.3895
133 D A -3.4242
134 G A -2.7924
135 K A -3.1819
136 E A -2.1297
137 P A 0.0000
138 N A 0.0000
139 N A 0.0000
140 W A 0.0000
141 A A -0.1045
142 S A 0.0000
143 I A 0.6345
144 F A 0.0000
145 E A -0.6347
146 G A -0.7813
147 S A -0.4574
148 I A 0.0000
149 W A 0.0000
150 E A -0.8572
151 Y A -0.7533
152 D A 0.0000
153 E A -1.8385
154 Y A -0.3472
155 T A 0.0000
156 E A -2.2670
157 E A -1.5220
158 Y A -0.9094
159 Y A 0.0000
160 M A 0.0000
161 H A 0.0000
162 V A 0.0000
163 F A -0.0009
164 S A 0.0000
165 K A -1.8596
166 K A -1.9590
167 Q A 0.0000
168 P A 0.0000
169 D A 0.0000
170 L A 0.0000
171 N A -1.5276
172 W A 0.0000
173 E A -2.5548
174 N A -2.3630
175 P A -2.1027
176 E A -2.9651
177 V A 0.0000
178 R A -2.3128
179 Q A -2.7180
180 E A -2.1327
181 L A 0.0000
182 Y A 0.0000
183 K A -2.3555
184 M A 0.0000
185 V A 0.0000
186 N A -1.6256
187 W A -1.0667
188 W A 0.0000
189 L A 0.0000
190 D A -2.0106
191 K A -1.7098
192 G A -1.4844
193 I A 0.0000
194 D A -0.6858
195 G A 0.0000
196 F A 0.0000
197 R A 0.0000
198 I A 0.0000
199 D A 0.0000
200 A A 0.0000
201 I A 0.0000
202 S A 0.0000
203 H A 0.0000
204 I A 0.0000
205 K A -0.9013
206 K A 0.0000
207 V A -0.6471
208 P A -0.3312
209 G A -0.6805
210 Y A -0.4717
211 P A -1.0353
212 D A -2.0872
213 L A -1.5243
214 P A -1.5068
215 E A -2.4679
216 L A -1.4554
217 D A -2.4090
218 G A -1.8019
219 Q A -1.7294
220 T A -0.9061
221 F A -0.5887
222 V A 0.0000
223 P A -0.7173
224 S A 0.0000
225 H A -1.4623
226 D A -2.1537
227 G A 0.0000
228 H A 0.0000
229 R A -1.5615
230 N A -1.5092
231 R A -1.9049
232 E A -1.9979
233 G A -0.8137
234 I A 0.0000
235 H A -0.4904
236 V A 0.9908
237 F A 0.0000
238 L A 0.0000
239 E A -1.3016
240 E A -1.4215
241 L A 0.0000
242 V A -1.7621
243 K A -3.0503
244 E A -3.3676
245 T A 0.0000
246 F A 0.0000
247 S A -1.8100
248 Q A -2.0173
249 Y A -1.2414
250 D A -1.7284
251 I A -0.8555
252 M A 0.0000
253 T A 0.0000
254 V A 0.0000
255 G A 0.0000
256 E A -0.3391
257 A A 0.0000
258 N A -0.7810
259 G A -1.0048
260 V A 0.0000
261 T A -1.0511
262 V A -1.4842
263 E A -2.3673
264 E A -2.0196
265 A A 0.0000
266 D A -3.3642
267 Q A -2.9779
268 W A 0.0000
269 V A 0.0000
270 G A 0.0000
271 E A -4.0587
272 K A -3.9026
273 E A -3.7495
274 G A -2.9377
275 K A -1.8965
276 F A 0.0000
277 D A -0.7275
278 M A 0.0000
279 I A 0.0000
280 F A 0.0000
281 Q A -0.3451
282 F A -0.2915
283 E A -0.8024
284 H A 0.0000
285 V A -0.4077
286 G A -0.9895
287 L A 0.0000
288 W A 0.0000
289 E A -2.8989
290 R A -2.2745
291 S A -2.0470
292 K A -3.0210
293 E A -3.5187
294 K A -3.1494
295 V A -2.0904
296 D A -2.6031
297 I A -2.1496
298 H A -2.7465
299 E A -2.2918
300 L A 0.0000
301 K A 0.0000
302 E A -2.7677
303 I A 0.0000
304 F A 0.0000
305 T A -1.4236
306 K A -1.4480
307 W A 0.0000
308 Q A 0.0000
309 T A -0.9757
310 S A -1.2123
311 L A 0.0000
312 N A -1.4674
313 G A -1.8466
314 K A -2.9332
315 G A -2.2528
316 W A 0.0000
317 N A 0.0000
318 A A 0.0000
319 L A 0.0000
320 F A 0.0000
321 L A 0.0000
322 E A 0.0000
323 N A 0.0000
324 H A 0.0000
325 D A -0.5189
326 L A 0.0000
327 P A 0.0000
328 R A 0.0000
329 T A 0.0000
330 V A 0.0000
331 S A -0.6043
332 I A -0.5181
333 L A -0.3349
334 G A -0.4994
335 D A -1.0169
336 E A -1.5366
337 G A -1.0601
338 T A -0.5052
339 Y A -0.3003
340 R A 0.0000
341 V A -0.1660
342 E A -0.2405
343 S A 0.0000
344 S A 0.0000
345 K A 0.0000
346 C A 0.0000
347 L A 0.0000
348 A A 0.0000
349 T A 0.0000
350 L A 0.0000
351 Y A 0.0000
352 F A 0.0000
353 F A 0.0000
354 M A 0.0000
355 Q A 0.0000
356 G A 0.0000
357 T A 0.0000
358 P A 0.0000
359 F A 0.0000
360 I A 0.0000
361 Y A 0.0000
362 Q A 0.0000
363 G A 0.0000
364 Q A 0.0000
365 E A 0.0000
366 I A 0.0000
367 G A 0.0000
368 M A 0.0000
369 T A 0.0000
370 N A -0.6660
371 V A 0.0000
372 Q A -1.3899
373 F A 0.0000
374 P A -1.1403
375 S A -1.1737
376 I A -1.1906
377 E A -2.1128
378 D A -1.7860
379 Y A 0.0000
380 D A -1.4396
381 D A 0.0000
382 V A -0.3053
383 A A -0.1249
384 I A 0.0000
385 K A -1.2736
386 N A -1.3028
387 F A 0.0000
388 Y A -1.6926
389 K A -2.8380
390 K A -3.1371
391 E A -2.7972
392 T A -2.7812
393 E A -3.6203
394 R A -3.4148
395 G A -2.2439
396 V A -1.9798
397 P A -1.9376
398 H A -2.1780
399 E A -2.9622
400 E A -2.8053
401 V A 0.0000
402 M A 0.0000
403 S A -1.4063
404 V A -1.0454
405 I A 0.0000
406 W A -0.4301
407 R A -1.0585
408 T A -0.8342
409 G A 0.0000
410 R A -0.4916
411 D A 0.0000
412 N A 0.0000
413 S A 0.0000
414 R A 0.0000
415 T A 0.0000
416 P A 0.0000
417 M A 0.0000
418 Q A 0.0000
419 W A 0.0000
420 S A -1.4530
421 A A -2.3479
422 E A -3.0056
423 D A -2.9128
424 S A 0.0000
425 A A 0.0000
426 G A -1.2597
427 F A 0.0000
428 T A 0.0000
429 T A -1.4230
430 G A -1.3588
431 T A -0.9816
432 P A -0.7856
433 W A -0.5857
434 L A 0.0000
435 K A -1.6493
436 V A -0.8355
437 N A 0.0000
438 P A -1.2360
439 N A -1.4004
440 F A -1.8722
441 R A -3.2747
442 E A -2.7398
443 I A 0.0000
444 N A 0.0000
445 V A 0.0000
446 A A -1.0548
447 A A -1.7293
448 E A 0.0000
449 Q A -2.1555
450 N A -2.9075
451 K A -3.7293
452 R A -3.8241
453 D A -3.2529
454 S A 0.0000
455 I A 0.0000
456 Y A 0.0000
457 Y A -1.6438
458 Y A 0.0000
459 Y A 0.0000
460 Q A -1.4485
461 K A -1.6241
462 M A 0.0000
463 I A 0.0000
464 Q A -2.0636
465 I A 0.0000
466 R A 0.0000
467 K A -1.9486
468 Q A -2.0337
469 E A -1.9907
470 K A -1.8548
471 A A 0.0000
472 L A 0.0000
473 I A 0.0000
474 Y A -1.0524
475 G A 0.0000
476 D A -1.7526
477 Y A 0.0000
478 T A -0.3414
479 P A -0.6372
480 F A -0.4248
481 L A -1.4837
482 E A -3.1405
483 E A -3.1634
484 H A -2.1592
485 D A -2.8574
486 Q A -1.7599
487 I A 0.0000
488 F A 0.0000
489 S A 0.0000
490 Y A 0.0000
491 I A -0.2824
492 R A 0.0000
493 S A -1.7206
494 G A -2.2983
495 E A -2.9937
496 E A -3.1456
497 G A -2.3338
498 K A -2.0334
499 Y A 0.0000
500 M A 0.0000
501 I A 0.0000
502 L A 0.0000
503 A A 0.0000
504 N A 0.0000
505 L A 0.0000
506 S A -1.3177
507 S A -1.5591
508 E A -2.5306
509 R A -2.0184
510 A A 0.0000
511 F A 0.9303
512 F A 0.0000
513 N A -1.0591
514 W A -1.2180
515 P A -1.8008
516 D A -2.7931
517 E A -2.7752
518 F A 0.0000
519 A A -1.4211
520 A A -1.1638
521 N A -1.3531
522 Q A -1.3069
523 V A -0.0749
524 L A -0.0573
525 L A 0.0000
526 C A 0.3479
527 N A 0.0000
528 Y A -0.0814
529 T A -0.3224
530 G A -0.6151
531 P A -0.6866
532 L A -0.6308
533 E A -1.5397
534 H A -0.9698
535 S A -0.3775
536 L A -0.1991
537 L A 0.0000
538 Q A -1.0913
539 P A -1.4277
540 F A 0.0000
541 E A 0.0000
542 A A 0.0000
543 R A 0.0000
544 V A 0.0000
545 Y A 0.0000
546 K A -1.3078
547 I A 0.0000
548 G A -1.3532
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Laboratory of Theory of Biopolymers 2018