Project name: ed8c95c661ef07

Status: done

Started: 2025-12-29 08:33:17
Settings
Chain sequence(s) A: MGTTARAALVLTYLAVASAASEGGFTATGQRQLRPEHFQEVGYAAPPSPPLSRSLPMDHPDSSQHGPPFEGQSQVQPPPSQEATPLQQEKLLPAQLPAEKEVGPPLPQEAVPLQKELPSLQHPNEQKEGTPAPFGDQSHPEPESWNAAQHCQQDRSQGGWGHRLDGFPPGRPSPDNLNQICLPNRQHVVYGPWNLPQSSYSHLTRQGETLNFLEIGYSRCCHCRSHTNRLECAKLVWEEAMSRFCEAEFSVKTRPHWCCTRQGEARFSCFQEEAPQPHYQLRACPSHQPDISSGLELPFPPGVPTLDNIKNICHLRRFRSVPRNLPATDPLQRELLALIQLEREFQRCCRQGNNHTCTWKAWEDTLDKYCDREYAVKTHHHLCCRHPPSPTRDECFARRAPYPNYDRDILTIDIGRVTPNLMGHLCGNQRVLTKHKHIPGLIHNMTARCCDLPFPEQACCAEEEKLTFINDLCGPRRNIWRDPALCCYLSPGDEQVNCFNINYLRNVALVSGDTENAKGQGEQGSTGGTNISSTSEPKEE
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:14:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:38)
Show buried residues

Minimal score value
-4.3669
Maximal score value
3.5207
Average score
-0.9589
Total score value
-517.795

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 0.8038
2 G A -0.0006
3 T A -0.2856
4 T A -0.5547
5 A A -0.9215
6 R A -1.6414
7 A A -0.2859
8 A A 0.7320
9 L A 2.7331
10 V A 3.5207
11 L A 3.2033
12 T A 2.2923
13 Y A 2.6160
14 L A 2.7469
15 A A 2.0274
16 V A 2.1155
17 A A 0.9942
18 S A 0.2646
19 A A -0.0460
20 A A -0.4511
21 S A -1.1625
22 E A -2.2463
23 G A -1.1966
24 G A -0.1440
25 F A 1.5751
26 T A 0.6421
27 A A 0.1838
28 T A -0.6199
29 G A -1.8593
30 Q A -2.4757
31 R A -3.0235
32 Q A -2.3745
33 L A -1.0171
34 R A -2.5102
35 P A -2.0268
36 E A -2.7369
37 H A -3.0063
38 F A -2.2632
39 Q A -3.0278
40 E A -2.9882
41 V A 0.0000
42 G A -1.3169
43 Y A -0.5550
44 A A -0.1454
45 A A -0.3659
46 P A -0.3018
47 P A -0.5833
48 S A -0.3495
49 P A -0.2223
50 P A -0.0290
51 L A 0.6805
52 S A -0.3206
53 R A -1.2584
54 S A -0.1235
55 L A 0.8560
56 P A 0.1757
57 M A 0.1408
58 D A -1.7039
59 H A -2.1961
60 P A -1.9459
61 D A -2.4373
62 S A -1.7639
63 S A -1.6451
64 Q A -2.1581
65 H A -1.9755
66 G A -1.1552
67 P A -0.6827
68 P A -0.2799
69 F A 0.5104
70 E A -1.5466
71 G A -1.6425
72 Q A -1.7683
73 S A -1.4354
74 Q A -1.1881
75 V A 0.2672
76 Q A -0.9156
77 P A -0.7299
78 P A -0.7425
79 P A -1.2376
80 S A -1.4889
81 Q A -2.2919
82 E A -2.5101
83 A A -1.0945
84 T A -0.3880
85 P A 0.0436
86 L A 0.2952
87 Q A -1.6124
88 Q A -2.7134
89 E A -2.8975
90 K A -1.8955
91 L A 0.8638
92 L A 1.3654
93 P A 0.6605
94 A A 0.2009
95 Q A -0.3405
96 L A 0.8313
97 P A -0.2798
98 A A -1.2102
99 E A -2.9378
100 K A -3.1880
101 E A -2.3043
102 V A 0.0615
103 G A -0.2539
104 P A -0.1435
105 P A 0.2084
106 L A 1.0202
107 P A -0.5822
108 Q A -1.7995
109 E A -2.1091
110 A A -0.3167
111 V A 1.4537
112 P A 0.9854
113 L A 0.4902
114 Q A -1.7727
115 K A -2.4923
116 E A -2.0357
117 L A 0.0939
118 P A -0.0271
119 S A 0.1942
120 L A 0.5702
121 Q A -1.1900
122 H A -1.8931
123 P A -1.9784
124 N A -2.9158
125 E A -3.8046
126 Q A -3.7998
127 K A -3.7142
128 E A -3.4184
129 G A -1.9939
130 T A -1.0019
131 P A -0.4092
132 A A 0.2484
133 P A 0.3656
134 F A 0.9618
135 G A -0.7427
136 D A -2.3344
137 Q A -2.3498
138 S A -2.3018
139 H A -2.3746
140 P A -2.2252
141 E A -2.8953
142 P A -2.1004
143 E A -2.4197
144 S A -1.2919
145 W A -0.2849
146 N A -1.4090
147 A A -1.1111
148 A A -1.3963
149 Q A -2.2947
150 H A -2.8623
151 C A -2.5321
152 Q A -3.5015
153 Q A -4.0306
154 D A -4.3669
155 R A -4.1352
156 S A -2.9599
157 Q A -2.9250
158 G A -2.1214
159 G A -1.4679
160 W A -0.4310
161 G A -1.2860
162 H A -1.2685
163 R A -1.3760
164 L A 0.0000
165 D A -1.9971
166 G A -1.2241
167 F A 0.0000
168 P A 0.0000
169 P A 0.0000
170 G A 0.0000
171 R A -0.9495
172 P A 0.0000
173 S A -1.4247
174 P A -1.5059
175 D A -2.3721
176 N A 0.0000
177 L A 0.0000
178 N A -1.9179
179 Q A -1.3350
180 I A 0.0000
181 C A -0.6753
182 L A -0.3533
183 P A -1.0574
184 N A -1.5731
185 R A -1.1402
186 Q A -1.2309
187 H A -0.4218
188 V A 0.6261
189 V A 0.2697
190 Y A 0.0000
191 G A -0.3336
192 P A -0.2980
193 W A 0.3225
194 N A -0.0747
195 L A 0.0000
196 P A -0.5166
197 Q A -1.2931
198 S A -0.7825
199 S A -0.3977
200 Y A -0.2023
201 S A -0.3007
202 H A -0.7270
203 L A 0.0000
204 T A -0.8157
205 R A 0.0000
206 Q A 0.0000
207 G A 0.0000
208 E A -1.9770
209 T A 0.0000
210 L A 0.0000
211 N A 0.0000
212 F A 0.0000
213 L A 0.0000
214 E A -0.5879
215 I A -0.5599
216 G A 0.0000
217 Y A 0.0000
218 S A -0.7601
219 R A -0.9886
220 C A 0.0000
221 C A -0.7820
222 H A -0.6202
223 C A -0.5252
224 R A -1.2359
225 S A -1.4243
226 H A -2.1631
227 T A -1.9063
228 N A -2.5410
229 R A -2.4543
230 L A -1.8459
231 E A -2.2601
232 C A -1.2374
233 A A 0.0000
234 K A -0.9836
235 L A 0.3201
236 V A 0.0000
237 W A 0.0000
238 E A -1.0537
239 E A -1.0313
240 A A 0.0000
241 M A 0.0000
242 S A -1.4694
243 R A -1.6329
244 F A 0.0000
245 C A 0.0000
246 E A -1.3881
247 A A -0.5744
248 E A 0.0000
249 F A 0.6435
250 S A 0.1986
251 V A -0.1051
252 K A -1.4330
253 T A -1.2752
254 R A -1.7265
255 P A -0.6097
256 H A 0.0000
257 W A 0.2388
258 C A 0.0000
259 C A 0.0000
260 T A -0.6944
261 R A -2.0984
262 Q A -2.4842
263 G A -2.2182
264 E A -2.5830
265 A A -1.8364
266 R A -1.8631
267 F A -1.6595
268 S A -1.5113
269 C A 0.0000
270 F A 0.0000
271 Q A -1.6396
272 E A -2.2894
273 E A -1.6021
274 A A 0.0000
275 P A -1.3916
276 Q A -1.7582
277 P A -1.7091
278 H A -1.7786
279 Y A -1.5166
280 Q A -1.2780
281 L A -0.1432
282 R A -1.2440
283 A A -0.3053
284 C A -0.4799
285 P A -0.9188
286 S A -1.5636
287 H A -1.9820
288 Q A -2.0990
289 P A -1.5541
290 D A -1.6409
291 I A 0.3256
292 S A -0.1659
293 S A -0.1263
294 G A -0.3791
295 L A -0.2343
296 E A -1.3062
297 L A 0.0000
298 P A -0.4189
299 F A -0.3631
300 P A 0.0000
301 P A 0.0000
302 G A 0.0000
303 V A -0.3575
304 P A 0.0000
305 T A 0.1173
306 L A 0.3617
307 D A -1.2128
308 N A 0.0000
309 I A 0.0000
310 K A -1.5885
311 N A 0.0000
312 I A 0.0000
313 C A 0.0000
314 H A -1.0616
315 L A 0.0000
316 R A -1.7124
317 R A -2.4501
318 F A -1.5815
319 R A -1.2254
320 S A -1.0186
321 V A -0.4197
322 P A -1.2907
323 R A -2.1977
324 N A -2.0893
325 L A -1.0828
326 P A -0.6091
327 A A -0.7747
328 T A -0.9762
329 D A -1.9435
330 P A -1.1918
331 L A -0.3862
332 Q A -0.7941
333 R A -0.5978
334 E A -0.0635
335 L A 0.0000
336 L A 1.1154
337 A A 0.0000
338 L A 0.0000
339 I A -0.1551
340 Q A -0.7532
341 L A 0.0000
342 E A -1.7265
343 R A -2.8277
344 E A -2.5017
345 F A 0.0000
346 Q A -3.2441
347 R A -3.3482
348 C A 0.0000
349 C A -2.8293
350 R A -3.3636
351 Q A -2.8042
352 G A -2.0664
353 N A -1.7581
354 N A -1.8557
355 H A -0.8776
356 T A -0.6063
357 C A -1.0023
358 T A 0.0000
359 W A -0.7944
360 K A -2.2559
361 A A -2.0418
362 W A 0.0000
363 E A -2.3446
364 D A -3.1050
365 T A 0.0000
366 L A 0.0000
367 D A -2.9295
368 K A -3.1943
369 Y A 0.0000
370 C A 0.0000
371 D A -2.9985
372 R A -2.8526
373 E A 0.0000
374 Y A -1.1962
375 A A -0.9360
376 V A -1.2671
377 K A -1.6585
378 T A -1.4842
379 H A -1.2205
380 H A -1.1097
381 H A -0.1469
382 L A 0.6208
383 C A 0.0000
384 C A 0.0000
385 R A -1.7210
386 H A -1.5196
387 P A -1.1994
388 P A -1.0765
389 S A -0.9744
390 P A -0.9676
391 T A -1.1315
392 R A 0.0000
393 D A 0.0000
394 E A -2.3530
395 C A -1.8216
396 F A 0.0000
397 A A -1.8661
398 R A -3.1153
399 R A -2.8756
400 A A 0.0000
401 P A -1.0804
402 Y A -0.3790
403 P A -0.7438
404 N A -0.7348
405 Y A 0.0000
406 D A -0.6592
407 R A -0.9593
408 D A -0.8102
409 I A -0.1498
410 L A 0.0636
411 T A -0.1729
412 I A 0.0000
413 D A -1.1500
414 I A 0.0000
415 G A 0.0000
416 R A -1.8075
417 V A 0.0000
418 T A -1.2951
419 P A -1.0427
420 N A -1.5305
421 L A 0.0000
422 M A 0.0000
423 G A -0.8688
424 H A -1.2645
425 L A 0.0000
426 C A -0.8281
427 G A -1.2939
428 N A -2.0966
429 Q A -1.6632
430 R A -1.3179
431 V A -0.4636
432 L A 0.0000
433 T A -1.9784
434 K A -3.1520
435 H A -2.4229
436 K A -2.6111
437 H A -1.3480
438 I A 0.0000
439 P A -1.4392
440 G A -1.5006
441 L A 0.0000
442 I A 0.0000
443 H A -2.0155
444 N A -2.3614
445 M A 0.0000
446 T A -1.5017
447 A A -1.7803
448 R A -2.6047
449 C A 0.0000
450 C A -1.0891
451 D A -1.8200
452 L A -0.7599
453 P A -0.0705
454 F A 0.8304
455 P A 0.0153
456 E A -0.8858
457 Q A -0.6690
458 A A 0.0000
459 C A -0.6364
460 C A -1.3046
461 A A 0.0000
462 E A -1.2658
463 E A -1.7989
464 E A -1.7310
465 K A 0.0000
466 L A -0.7612
467 T A -0.9525
468 F A -1.0478
469 I A 0.0000
470 N A -1.9058
471 D A -1.8397
472 L A 0.0000
473 C A -1.1832
474 G A -1.8643
475 P A -1.6146
476 R A -2.1075
477 R A -2.2412
478 N A -1.5360
479 I A 0.3842
480 W A -1.0247
481 R A -1.9101
482 D A -0.9376
483 P A -0.4888
484 A A 0.3000
485 L A 1.5141
486 C A 0.0000
487 C A 0.0000
488 Y A 1.9714
489 L A 1.2224
490 S A 0.0864
491 P A -0.4380
492 G A -0.6792
493 D A -0.6632
494 E A -0.7684
495 Q A 0.0000
496 V A 0.0000
497 N A -0.5948
498 C A 0.0286
499 F A 0.0000
500 N A -0.8099
501 I A -0.3995
502 N A -0.8416
503 Y A 0.0000
504 L A 0.0000
505 R A -1.4118
506 N A -1.5698
507 V A 0.0000
508 A A 0.0000
509 L A 0.0000
510 V A 0.0000
511 S A -1.5061
512 G A -2.2347
513 D A -2.9458
514 T A -2.5984
515 E A -3.4374
516 N A -3.2362
517 A A -2.5935
518 K A -3.5493
519 G A -2.8964
520 Q A -2.9468
521 G A -2.8687
522 E A -3.4184
523 Q A -2.7100
524 G A -1.9005
525 S A -1.2320
526 T A -0.7755
527 G A -1.0076
528 G A -0.8607
529 T A -0.5485
530 N A -0.4861
531 I A 1.1208
532 S A 0.3658
533 S A -0.3108
534 T A -0.6216
535 S A -1.4690
536 E A -2.6205
537 P A -2.4172
538 K A -3.5472
539 E A -3.7681
540 E A -3.0973
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Laboratory of Theory of Biopolymers 2018