Project name: 54af278e9f3e0d0

Status: done

Started: 2026-07-06 06:32:21
Settings
Chain sequence(s) A: METDTLLLWVLLLWVPGSTETIDQWLLKNAKEDAIAELKKAGITSDFYFNAINKAKTVEEVNALKNEILKAHAGGGGGSGGGGSGGGGSVQLVESGGGLVQPGGSLRLSCAASGFTFSYAMSWVRAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYARSSYDSSGYYAMDYWGQGTLVTVSSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTTSCRASQDISNYLAWYQQKPGKAPKLLIYYTSRLQSGVPSRFSGSGSGDTFTLISSLQPEDFATYYCQQYNSYPYTFGQGKTVEIKGGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFSSYAMSWVRQAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARSSYDSSGYYAMDYWGQGTLVTVSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCRASQDISNYLAWYQQKPGKAPKLLIYYTSRLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYNSYPYTFGQGTKVEIKHHHHHH
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:29)
Show buried residues

Minimal score value
-3.0922
Maximal score value
4.2465
Average score
-0.7061
Total score value
-420.1589

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 -0.2910
2 E A -1.6438
3 T A -0.8294
4 D A -1.1126
5 T A 0.5241
6 L A 2.1436
7 L A 2.6271
8 L A 3.5432
9 W A 3.9438
10 V A 3.4708
11 L A 3.9450
12 L A 4.2465
13 L A 3.8437
14 W A 3.0612
15 V A 2.6284
16 P A 0.7074
17 G A -0.2572
18 S A -0.3322
19 T A -1.1243
20 E A -2.4408
21 T A -0.9980
22 I A -1.0361
23 D A -2.3160
24 Q A -2.3725
25 W A -1.2575
26 L A 0.0000
27 L A 0.0000
28 K A -2.8140
29 N A -2.0114
30 A A 0.0000
31 K A -2.7973
32 E A -2.9324
33 D A -2.4220
34 A A 0.0000
35 I A -2.1347
36 A A -2.2372
37 E A -2.7336
38 L A 0.0000
39 K A -2.9450
40 K A -2.9924
41 A A -1.8187
42 G A -1.7892
43 I A 0.0000
44 T A -1.0119
45 S A -0.6355
46 D A -1.0248
47 F A 0.7473
48 Y A 0.0869
49 F A -1.1967
50 N A -1.6439
51 A A -1.1103
52 I A 0.0000
53 N A -2.9746
54 K A -3.0623
55 A A 0.0000
56 K A -3.0197
57 T A -2.3418
58 V A -1.8569
59 E A -2.4203
60 E A -2.2211
61 V A 0.0000
62 N A -1.5918
63 A A -1.4060
64 L A -1.1012
65 K A -1.6865
66 N A -2.2034
67 E A -2.7099
68 I A 0.0000
69 L A -1.7669
70 K A -2.6874
71 A A -1.7805
72 H A -1.7187
73 A A -1.4260
74 G A -1.3955
75 G A -1.4198
76 G A -1.2997
77 G A -1.2531
78 G A -1.2065
79 S A -1.0613
80 G A -1.2098
81 G A -1.2225
82 G A -1.2244
83 G A -1.2260
84 S A -1.0823
85 G A -1.2114
86 G A -1.2918
87 G A -1.1735
88 G A -1.2542
89 S A -0.8944
90 V A -0.5038
91 Q A -0.8314
92 L A 0.0000
93 V A -0.3240
94 E A 0.0000
95 S A -0.6190
96 G A -1.0885
97 G A -0.4874
98 G A 0.0000
99 L A 0.3376
100 V A 0.0000
101 Q A -1.5331
102 P A -1.6386
103 G A -1.3581
104 G A -1.0170
105 S A -1.2760
106 L A -1.0555
107 R A -2.2382
108 L A 0.0000
109 S A -0.6229
110 C A 0.0000
111 A A -0.5457
112 A A 0.0000
113 S A -0.9302
114 G A -0.9681
115 F A -0.3217
116 T A -0.1873
117 F A 0.0000
118 S A -0.3144
119 Y A 0.2890
120 A A 0.2428
121 M A 0.0000
122 S A 0.0000
123 W A 0.0000
124 V A 0.0000
125 R A 0.0000
126 A A -0.6333
127 P A -1.0371
128 G A -1.0203
129 K A -2.1409
130 G A -1.5064
131 L A 0.0000
132 E A -0.9591
133 W A 0.0000
134 V A 0.0000
135 S A 0.0000
136 A A 0.0000
137 I A 0.0000
138 S A -0.2738
139 G A -0.3337
140 S A -0.7023
141 G A -0.8049
142 G A -0.7065
143 S A -0.3157
144 T A 0.0851
145 Y A 0.2868
146 Y A -0.4716
147 A A 0.0000
148 D A -2.6130
149 S A -1.8169
150 V A 0.0000
151 K A -2.4584
152 G A -1.6098
153 R A 0.0000
154 F A 0.0000
155 T A -0.8269
156 I A 0.0000
157 S A -0.6077
158 R A -1.2450
159 D A -1.8843
160 N A -1.9577
161 S A -1.7439
162 K A -2.5037
163 N A -1.8583
164 T A 0.0000
165 L A 0.0000
166 Y A -0.7268
167 L A 0.0000
168 Q A -1.5841
169 M A 0.0000
170 N A -1.2918
171 S A -1.0830
172 L A 0.0000
173 R A -2.2518
174 A A -1.7734
175 E A -2.2492
176 D A 0.0000
177 T A -0.6374
178 A A 0.0000
179 V A 0.1657
180 Y A 0.0000
181 Y A 0.0000
182 A A 0.0000
183 R A 0.0000
184 S A 0.0000
185 S A 0.0000
186 Y A 0.6074
187 D A -0.2026
188 S A -0.4456
189 S A -0.4066
190 G A -0.3128
191 Y A 0.3756
192 Y A 0.8216
193 A A 0.0000
194 M A 0.0000
195 D A 0.1896
196 Y A 0.5301
197 W A 0.1007
198 G A 0.0000
199 Q A -0.6401
200 G A -0.2851
201 T A -0.1725
202 L A 0.1968
203 V A 0.0000
204 T A 0.0000
205 V A 0.0000
206 S A -0.9670
207 S A -1.5045
208 S A -1.3098
209 G A -1.5937
210 G A -1.3788
211 G A -1.4583
212 G A -1.2825
213 S A -1.0929
214 G A -1.2720
215 G A -1.2422
216 G A -1.3151
217 G A -1.2618
218 S A -1.1623
219 G A -1.2561
220 G A -1.6626
221 G A -1.2852
222 G A -1.6477
223 S A -1.3292
224 D A -1.8390
225 I A 0.0000
226 Q A -2.1190
227 M A 0.0000
228 T A -1.3042
229 Q A 0.0000
230 S A -0.8369
231 P A -0.4923
232 S A -0.6582
233 S A -0.4958
234 L A -0.4428
235 S A -1.0114
236 A A 0.0000
237 S A -1.0914
238 V A -0.1810
239 G A -0.9480
240 D A -1.7804
241 R A -2.2725
242 V A 0.0000
243 T A -0.4175
244 T A 0.0000
245 S A -0.5243
246 C A 0.0000
247 R A -2.5913
248 A A 0.0000
249 S A -2.2790
250 Q A -2.9884
251 D A -3.0922
252 I A 0.0000
253 S A -1.2132
254 N A -0.6771
255 Y A 0.0962
256 L A 0.0000
257 A A 0.0000
258 W A 0.0000
259 Y A 0.0000
260 Q A 0.0000
261 Q A -0.6918
262 K A -0.9484
263 P A -0.4570
264 G A -0.6380
265 K A -0.8356
266 A A -0.5232
267 P A 0.0000
268 K A -1.0993
269 L A 0.0000
270 L A 0.0000
271 I A 0.0000
272 Y A -0.0120
273 Y A 0.0935
274 T A 0.0000
275 S A -0.8643
276 R A -1.2871
277 L A -0.5043
278 Q A -0.6988
279 S A -0.6107
280 G A -0.5853
281 V A 0.0000
282 P A -0.4629
283 S A -0.5086
284 R A -0.7700
285 F A 0.0000
286 S A -0.4089
287 G A -0.3673
288 S A -0.6134
289 G A -0.8908
290 S A -0.9998
291 G A -1.8877
292 D A -2.6483
293 T A -1.7335
294 F A 0.0000
295 T A -0.3356
296 L A 0.0000
297 I A -0.0363
298 S A 0.0000
299 S A -1.2563
300 L A 0.0000
301 Q A -0.9728
302 P A -0.7839
303 E A -1.4501
304 D A 0.0000
305 F A -0.2540
306 A A 0.0000
307 T A -0.3989
308 Y A 0.0000
309 Y A 0.0000
310 C A 0.0000
311 Q A 0.0000
312 Q A 0.0000
313 Y A 0.0000
314 N A -0.5832
315 S A -0.2234
316 Y A 0.2977
317 P A -0.2375
318 Y A 0.0000
319 T A -0.6059
320 F A -0.4800
321 G A 0.0000
322 Q A -1.7657
323 G A 0.0000
324 K A 0.0000
325 T A -0.4394
326 V A 0.0000
327 E A -1.2462
328 I A -1.0749
329 K A -1.9654
330 G A -1.6239
331 G A -1.3830
332 G A -1.4048
333 G A -1.2539
334 G A -1.2224
335 S A -1.0778
336 G A -1.2343
337 G A -1.2073
338 G A -1.2319
339 G A -1.1986
340 S A -1.0602
341 G A -1.2444
342 G A -1.2139
343 G A -1.4255
344 G A -1.4469
345 S A -1.7840
346 E A -2.3434
347 V A -1.2245
348 Q A -1.4422
349 L A 0.0000
350 V A -0.0693
351 E A 0.0000
352 S A -0.5792
353 G A -0.8289
354 G A -0.3989
355 G A -0.2496
356 L A 0.2536
357 V A 0.0000
358 Q A -1.5932
359 P A -1.8551
360 G A -1.4617
361 G A -1.0613
362 S A -1.3124
363 L A -1.0344
364 R A -2.1956
365 L A 0.0000
366 S A -0.5378
367 C A 0.0000
368 A A -0.5815
369 A A 0.0000
370 S A -1.1718
371 G A -1.2575
372 F A -0.5173
373 T A -0.2170
374 F A 0.0000
375 S A -0.6376
376 S A -0.1206
377 Y A 0.0957
378 A A 0.0000
379 M A 0.0000
380 S A 0.0000
381 W A 0.0000
382 V A 0.0000
383 R A 0.0000
384 Q A -0.7693
385 A A -0.9792
386 P A -0.5497
387 G A -1.2271
388 K A -2.2324
389 G A -1.6099
390 L A 0.0000
391 E A -1.0805
392 W A 0.0000
393 V A 0.0000
394 S A 0.0000
395 A A 0.0000
396 I A 0.0000
397 S A -0.2050
398 G A -0.4850
399 S A -0.9054
400 G A -0.7243
401 G A -0.7354
402 S A -0.3084
403 T A 0.0638
404 Y A 0.2155
405 Y A -0.5274
406 A A 0.0000
407 D A -2.6537
408 S A -1.8469
409 V A 0.0000
410 K A -2.4772
411 G A -1.6201
412 R A 0.0000
413 F A 0.0000
414 T A -0.8394
415 I A 0.0000
416 S A -0.5245
417 R A -1.1024
418 D A -1.6196
419 N A -1.7816
420 S A -1.6448
421 K A -2.4981
422 N A -2.0079
423 T A -1.2639
424 L A 0.0000
425 Y A -0.6641
426 L A 0.0000
427 Q A -1.5564
428 M A 0.0000
429 N A -1.3393
430 S A -1.1633
431 L A 0.0000
432 R A -2.3631
433 A A -1.8705
434 E A -2.3071
435 D A 0.0000
436 T A 0.0000
437 A A 0.0000
438 V A 0.2556
439 Y A 0.0000
440 Y A 0.0000
441 C A 0.0000
442 A A 0.0000
443 R A 0.0000
444 S A 0.0000
445 S A 0.1583
446 Y A 0.1402
447 D A -0.3425
448 S A -0.8533
449 S A 0.0000
450 G A 0.0000
451 Y A 0.0000
452 Y A 0.1720
453 A A 0.0000
454 M A 0.0000
455 D A -0.0754
456 Y A 0.1465
457 W A -0.1918
458 G A 0.0000
459 Q A -0.9736
460 G A 0.0000
461 T A 0.0000
462 L A 0.2435
463 V A 0.0000
464 T A 0.0000
465 V A 0.0000
466 S A -0.9137
467 S A -1.4810
468 G A -1.5768
469 G A -1.6124
470 G A -1.4007
471 G A -1.2741
472 S A -1.1302
473 G A -1.2511
474 G A -1.2369
475 G A -1.4759
476 G A -1.2564
477 S A -1.1265
478 G A -1.2732
479 G A -1.7107
480 G A -1.3213
481 G A -1.5594
482 S A -1.3699
483 D A -1.9465
484 I A -1.8242
485 Q A -2.0594
486 M A 0.0000
487 T A -1.4092
488 Q A 0.0000
489 S A -0.7612
490 P A -0.4820
491 S A -0.8190
492 S A -0.8296
493 L A -0.6700
494 S A -1.2137
495 A A 0.0000
496 S A -1.0798
497 V A 0.1911
498 G A -0.7434
499 D A -1.6817
500 R A -2.3594
501 V A 0.0000
502 T A -0.6485
503 I A 0.0000
504 T A -0.7923
505 C A 0.0000
506 R A -2.8046
507 A A 0.0000
508 S A -2.1706
509 Q A -2.8242
510 D A -2.9200
511 I A 0.0000
512 S A -1.3303
513 N A -0.8934
514 Y A -0.4605
515 L A 0.0000
516 A A 0.0000
517 W A 0.0000
518 Y A 0.0000
519 Q A 0.0000
520 Q A 0.0000
521 K A -1.0921
522 P A -0.7090
523 G A -1.1785
524 K A -1.5230
525 A A -0.9730
526 P A 0.0000
527 K A -1.2244
528 L A 0.0000
529 L A 0.0000
530 I A 0.0000
531 Y A 0.2430
532 Y A 0.0000
533 T A 0.0000
534 S A -0.4505
535 R A 0.0000
536 L A 0.1689
537 Q A -0.3299
538 S A -0.4418
539 G A -0.5925
540 V A 0.0000
541 P A -0.3926
542 S A -0.4245
543 R A -0.7168
544 F A 0.0000
545 S A -0.2961
546 G A -0.2047
547 S A -0.7808
548 G A -0.9715
549 S A -1.1875
550 G A -1.7151
551 T A -2.1854
552 D A -2.1936
553 F A 0.0000
554 T A -0.6995
555 L A 0.0000
556 T A -0.6073
557 I A 0.0000
558 S A -1.3461
559 S A -1.1802
560 L A 0.0000
561 Q A -0.8375
562 P A -0.5889
563 E A -1.1115
564 D A 0.0000
565 F A -0.1273
566 A A 0.0000
567 T A -0.7065
568 Y A 0.0000
569 Y A 0.0000
570 C A 0.0000
571 Q A 0.0000
572 Q A 0.0000
573 Y A 0.0000
574 N A -0.9919
575 S A -0.4269
576 Y A 0.1536
577 P A -0.3518
578 Y A 0.0000
579 T A -0.6551
580 F A -0.4897
581 G A 0.0000
582 Q A -1.8459
583 G A 0.0000
584 T A 0.0000
585 K A -1.2325
586 V A 0.0000
587 E A -1.5299
588 I A -1.3167
589 K A -2.4939
590 H A -2.6208
591 H A -2.7048
592 H A -2.9712
593 H A -2.7330
594 H A -2.4319
595 H A -1.9419
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Laboratory of Theory of Biopolymers 2018