Project name: eafqe

Status: done

Started: 2026-01-10 17:22:18
Settings
Chain sequence(s) A: MQRSPLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLSEKLEREWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPLLLGRIIASYDPDNKEERSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRIAMFSLIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIAPLQVALLMGLIWELLQASAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISERLVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSSAFFFSGFFVVFLSVLPYALIKGIILRKIFTTISFCIVLRMAVTRQFPWAVQTWYDSLGAINKIQDFLQKQEYKTLEYNLTTTEVVMENVTAFWEEGFGELFEKAKQNNNNRKTSNGDDSLFFSNFSLLGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMVIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLQPDFSSKLMGCDSFDQFSAERRNSILTETLHRFSLEGDAPVSWTETKKQSFKQTGEFGEKRKNSILNPINSIRKFSIVQKTPLQMNGIEEDSDEPLERRLSLVPDSEQGEAILPRISVISTGPTLQARRRQSVLNLMTHSVNQGQNIHRKTTASTRKVSLAPQANLTELDIYSRRLSQETGLEISEEINEEDLKECFFDDMESIPAVTTWNTYLRYITVHKSLIFVLIWCLVIFLAEVAASLVVLWLLGNTPLQDKGNSTHSRNNSYAVIITSTSSYYVFYIDVGVADTLLAMGFFRGLPLVHTLITVSKILHHKMLHSVLQAPMSTLNTLKAGGILNRFSKDIAILDDLLPLTIFDFIQLLLIVIGAIAVVAVLQPYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESEGRSPIFTHLVTSLKGLWTLRAFGRQPYFETLFHKALNLHTANWFLYLSTLRWFQMRIEMIFVIFFIAVTFISILTTGEGEGRVGIILTLAMNIMSTLQWAVNSSIDVDSLMRSVSRVFKFIDMPTEGKPTKSTKPYKNGQLSKVMIIENSHVKKDDIWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGRTGSGKSTLLSAFLRLLNTEGEIQIDGVSWDSITLQQWRKAFGVIPQKVFIFSGTFRKNLDPYEQWSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCVLSHGHKQLMCLARSVLSKAKILLLDEPSAHLDPVTYQIIRRTLKQAFADCTVILCEHRIEAMLECQQFLVIEENKVRQYDSIQKLLNERSLFRQAISPSDRVKLFPHRNSSKCKSKPQIAALKEETEEEVQDTRL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:47:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:47:59)
Show buried residues

Minimal score value
-5.5325
Maximal score value
3.5847
Average score
-0.5245
Total score value
-776.3238

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 0.0461
2 Q A -0.9332
3 R A -2.3999
4 S A 0.0000
5 P A -1.5852
6 L A -1.2161
7 E A -1.8878
8 K A -2.2942
9 A A -0.6941
10 S A 0.5563
11 V A 2.1821
12 V A 2.5330
13 S A 0.9562
14 K A 0.1328
15 L A 1.3575
16 F A 1.1058
17 F A 0.0000
18 S A -0.0810
19 W A 0.0000
20 T A 0.0000
21 R A -1.5789
22 P A -1.1176
23 I A 0.0000
24 L A 0.0000
25 R A -1.5771
26 K A -1.2092
27 G A 0.0000
28 Y A -0.4145
29 R A -1.3249
30 Q A -0.8957
31 R A -0.7908
32 L A 0.0000
33 E A -1.5090
34 L A -0.2469
35 S A -0.6551
36 D A 0.0000
37 I A 0.0000
38 Y A -0.5253
39 Q A -1.1560
40 I A -0.3586
41 P A 0.0000
42 S A -0.1545
43 V A 1.1243
44 D A 0.0000
45 S A -0.8426
46 A A 0.0000
47 D A -2.9210
48 N A -2.2516
49 L A 0.0000
50 S A 0.0000
51 E A -3.1528
52 K A -2.9662
53 L A 0.0000
54 E A -2.8063
55 R A -3.7102
56 E A -3.3984
57 W A 0.0000
58 D A -2.8057
59 R A -3.2159
60 E A -2.7059
61 L A -2.0466
62 A A -1.6738
63 S A -2.0146
64 K A -2.9471
65 K A -3.1708
66 N A -2.8453
67 P A -2.3331
68 K A -1.9532
69 L A 0.0000
70 I A -0.9995
71 N A -1.7830
72 A A 0.0000
73 L A 0.0000
74 R A -2.1767
75 R A -1.9635
76 C A 0.0000
77 F A 0.0000
78 F A 0.2862
79 W A 1.2441
80 R A 0.5786
81 F A 1.1289
82 M A 1.9880
83 F A 2.2629
84 Y A 1.8474
85 G A 0.0000
86 I A 2.9061
87 F A 2.2519
88 L A 0.0000
89 Y A 1.9034
90 L A 1.8243
91 G A 0.0000
92 E A 0.5733
93 V A 1.1303
94 T A 0.7292
95 K A 0.3596
96 A A 0.0000
97 V A 0.9378
98 Q A 0.0000
99 P A 0.0000
100 L A 0.2837
101 L A 0.0070
102 L A 0.0000
103 G A 0.0000
104 R A -1.4693
105 I A 0.0000
106 I A 0.0000
107 A A -1.2804
108 S A 0.0000
109 Y A 0.0000
110 D A -3.1037
111 P A -2.8476
112 D A -3.4375
113 N A -3.9097
114 K A -4.1881
115 E A -3.6241
116 E A -2.9903
117 R A -2.4516
118 S A -0.8960
119 I A 0.0206
120 A A 0.0000
121 I A 1.4104
122 Y A 1.8795
123 L A 1.1101
124 G A 0.0000
125 I A 2.1288
126 G A 1.2844
127 L A 0.0000
128 C A 0.0000
129 L A 1.8882
130 L A 1.3869
131 F A 0.0000
132 I A 1.5738
133 V A 1.4895
134 R A 0.7471
135 T A 0.0000
136 L A 0.9792
137 L A 1.1770
138 L A 0.9155
139 H A 0.0000
140 P A 0.3978
141 A A 0.0000
142 I A 0.5451
143 F A 0.3633
144 G A 0.0000
145 L A 0.0000
146 H A -0.0793
147 H A -0.0964
148 I A 0.0000
149 G A 0.0000
150 M A 0.0000
151 Q A 0.0000
152 M A 0.0000
153 R A 0.0000
154 I A 0.0000
155 A A 0.0000
156 M A 0.0000
157 F A 0.0000
158 S A 0.0000
159 L A 0.0000
160 I A 0.0000
161 Y A 0.0000
162 K A -1.0850
163 K A 0.0000
164 T A 0.0000
165 L A 0.0000
166 K A -1.7995
167 L A 0.0000
168 S A 0.0000
169 S A 0.0000
170 R A -1.4053
171 V A 0.0000
172 L A -0.8513
173 D A -1.2714
174 K A -1.9038
175 I A -0.7720
176 S A -0.5905
177 I A -0.0829
178 G A 0.0000
179 Q A -0.9591
180 L A 0.0000
181 V A -0.0123
182 S A -0.6332
183 L A 0.0000
184 L A 0.0000
185 S A 0.0000
186 N A -1.0129
187 N A -1.1903
188 L A 0.0000
189 N A -1.0512
190 K A -1.0061
191 F A 0.0000
192 D A 0.0000
193 E A -0.7620
194 G A 0.0000
195 L A 0.0760
196 A A 0.0000
197 L A 0.0000
198 A A 0.7059
199 H A 0.0000
200 F A 1.0163
201 V A 1.5552
202 W A 1.4189
203 I A 0.0000
204 A A 0.0000
205 P A 0.6521
206 L A 1.0456
207 Q A 0.0000
208 V A 0.5630
209 A A 0.5691
210 L A 0.9761
211 L A 0.0000
212 M A 0.6200
213 G A -0.2353
214 L A -0.0883
215 I A 0.0000
216 W A -0.3644
217 E A -1.8137
218 L A -0.8407
219 L A 0.0000
220 Q A -1.1061
221 A A 0.0169
222 S A 0.0000
223 A A 0.0000
224 F A 2.1732
225 C A 1.5963
226 G A 0.0000
227 L A 1.7436
228 G A 1.6160
229 F A 1.8219
230 L A 0.0000
231 I A 2.4599
232 V A 3.2222
233 L A 0.0000
234 A A 2.0322
235 L A 2.9305
236 F A 2.4392
237 Q A 0.0000
238 A A 0.9123
239 G A 0.2278
240 L A 0.0000
241 G A 0.0000
242 R A -1.4543
243 M A -1.0210
244 M A 0.0000
245 M A -1.6965
246 K A -2.6488
247 Y A -2.0774
248 R A -2.2617
249 D A -3.1932
250 Q A -2.5568
251 R A 0.0000
252 A A -1.8534
253 G A -2.2215
254 K A -2.2158
255 I A 0.0000
256 S A -1.4007
257 E A -2.2238
258 R A 0.0000
259 L A 0.0000
260 V A -0.5705
261 I A -0.2532
262 T A 0.0000
263 S A -0.3927
264 E A -0.6200
265 M A 0.0000
266 I A 0.0000
267 E A -1.4381
268 N A 0.0000
269 I A 0.0000
270 Q A -0.4412
271 S A 0.0000
272 V A 0.0000
273 K A 0.0000
274 A A 0.0000
275 Y A -0.4249
276 C A -0.9719
277 W A 0.0000
278 E A -1.4456
279 E A -2.2767
280 A A 0.0000
281 M A 0.0000
282 E A 0.0000
283 K A -2.3020
284 M A -1.2802
285 I A 0.0000
286 E A -1.8533
287 N A -2.0491
288 L A -1.5441
289 R A 0.0000
290 Q A -2.1044
291 T A -1.5903
292 E A 0.0000
293 L A 0.0000
294 K A -2.3082
295 L A -1.8355
296 T A 0.0000
297 R A -1.5795
298 K A -1.7939
299 A A 0.0000
300 A A 0.0000
301 Y A -0.1661
302 V A 0.0000
303 R A -0.0497
304 Y A 0.0000
305 F A 0.7885
306 N A 0.3639
307 S A 0.1959
308 S A 0.9018
309 A A 0.0000
310 F A 0.4017
311 F A 0.6603
312 F A 0.6585
313 S A 0.0000
314 G A 0.0000
315 F A 0.7216
316 F A 0.7778
317 V A 0.0000
318 V A 0.7223
319 F A 0.9364
320 L A 1.2673
321 S A 0.0000
322 V A 0.0000
323 L A 1.0850
324 P A 0.8637
325 Y A 0.0000
326 A A 0.9270
327 L A 1.7814
328 I A 1.7525
329 K A -0.2403
330 G A 0.3478
331 I A 0.6609
332 I A 0.8081
333 L A 0.0000
334 R A -1.0335
335 K A -0.2964
336 I A 0.0000
337 F A 0.0000
338 T A 0.0000
339 T A 0.0000
340 I A 0.0000
341 S A 0.0000
342 F A 0.0000
343 C A 0.0000
344 I A 0.2518
345 V A 0.0000
346 L A 0.0000
347 R A 0.0609
348 M A -0.0558
349 A A 0.0000
350 V A 0.0000
351 T A 0.0000
352 R A -0.6169
353 Q A -0.0342
354 F A 0.7916
355 P A 0.0000
356 W A 0.5487
357 A A 0.0000
358 V A 0.7993
359 Q A 0.0000
360 T A 0.0000
361 W A 0.7989
362 Y A 0.2196
363 D A -0.6843
364 S A 0.0000
365 L A -0.2991
366 G A -1.4240
367 A A 0.0000
368 I A 0.0000
369 N A -2.7941
370 K A -3.0902
371 I A 0.0000
372 Q A -2.5174
373 D A -3.3057
374 F A 0.0000
375 L A 0.0000
376 Q A -2.2405
377 K A -2.0400
378 Q A -2.0017
379 E A -2.1629
380 Y A -1.7484
381 K A -2.4312
382 T A -1.4656
383 L A -1.5298
384 E A -2.2451
385 Y A -0.8122
386 N A -0.6143
387 L A 0.8961
388 T A 0.4177
389 T A -0.1644
390 T A -1.2996
391 E A -2.7612
392 V A 0.0000
393 V A -1.6315
394 M A 0.0000
395 E A -3.0360
396 N A -3.6610
397 V A 0.0000
398 T A 0.0000
399 A A 0.0000
400 F A -0.3270
401 W A -0.1375
402 E A -1.0597
403 E A -1.1487
404 G A -0.6574
405 F A 0.1558
406 G A -0.6652
407 E A -1.3860
408 L A -0.4851
409 F A -0.2572
410 E A -2.8863
411 K A -3.1669
412 A A -3.0461
413 K A -3.9228
414 Q A -3.6598
415 N A -4.0195
416 N A -4.2674
417 N A -4.2188
418 N A -3.9624
419 R A -4.1079
420 K A -3.5254
421 T A -2.5973
422 S A -2.6067
423 N A -2.8966
424 G A -2.4983
425 D A -3.2628
426 D A -2.9080
427 S A -0.8446
428 L A 1.7443
429 F A 3.4453
430 F A 3.4145
431 S A 1.2249
432 N A 0.2493
433 F A 2.2159
434 S A 1.3353
435 L A 2.0673
436 L A 1.2655
437 G A 0.4099
438 T A 0.3384
439 P A -0.2981
440 V A -0.7876
441 L A 0.0000
442 K A -3.1376
443 D A -3.6545
444 I A 0.0000
445 N A -2.4488
446 F A 0.0000
447 K A -2.6150
448 I A 0.0000
449 E A -3.1777
450 R A -3.0117
451 G A -2.2462
452 Q A -1.9080
453 L A 0.0000
454 L A 0.0000
455 A A 0.0000
456 V A 0.0000
457 A A 0.0000
458 G A -0.5626
459 S A -0.4261
460 T A -0.4698
461 G A -1.0302
462 A A 0.0000
463 G A -0.9746
464 K A -0.6143
465 T A -0.2634
466 S A -0.0391
467 L A 0.0000
468 L A 0.0000
469 M A 0.0000
470 V A 0.0000
471 I A 0.0000
472 M A 0.0000
473 G A -0.6582
474 E A 0.0000
475 L A 0.0000
476 E A -1.3230
477 P A -1.4064
478 S A -1.6171
479 E A -3.2944
480 G A -3.2880
481 K A -2.9266
482 I A 0.0000
483 K A -1.9851
484 H A 0.0000
485 S A 0.0000
486 G A -0.8967
487 R A -1.8625
488 I A 0.0000
489 S A 0.0000
490 F A 0.0000
491 C A 0.0000
492 S A 0.3878
493 Q A 0.4187
494 F A 1.0288
495 S A 0.2488
496 W A -0.1382
497 I A 0.0000
498 M A -0.3819
499 P A -0.5097
500 G A -0.2012
501 T A -0.7289
502 I A -0.6939
503 K A -1.4210
504 E A -1.6093
505 N A 0.0000
506 I A 0.0000
507 I A -0.2798
508 F A 0.0000
509 G A -0.0413
510 V A 0.4752
511 S A 0.0851
512 Y A 0.1201
513 D A -0.6942
514 E A -1.2368
515 Y A -0.1062
516 R A -0.8932
517 Y A 0.0000
518 R A -2.2753
519 S A -1.3855
520 V A 0.0000
521 I A 0.0000
522 K A -2.7134
523 A A -1.7338
524 C A 0.0000
525 Q A -1.7225
526 L A 0.0000
527 E A -2.6194
528 E A -2.8311
529 D A -2.0985
530 I A -1.6053
531 S A -1.8403
532 K A -1.8189
533 F A -1.1197
534 A A -1.5995
535 E A -2.5027
536 K A -2.5533
537 D A -1.9056
538 N A -2.1332
539 I A -0.8526
540 V A 0.6676
541 L A 0.0000
542 G A -0.3414
543 E A -0.9720
544 G A -1.1693
545 G A 0.0000
546 I A 0.2916
547 T A 0.2770
548 L A 0.0000
549 S A -0.1184
550 G A 0.0000
551 G A 0.0000
552 Q A -0.5514
553 R A -0.2053
554 A A -0.0458
555 R A 0.0000
556 I A 0.0000
557 S A 0.0000
558 L A 0.0000
559 A A 0.0000
560 R A 0.0000
561 A A 0.0000
562 V A 0.0000
563 Y A 0.0000
564 K A -0.6373
565 D A -1.1191
566 A A 0.0000
567 D A -1.7794
568 L A 0.0000
569 Y A 0.0000
570 L A 0.0000
571 L A 0.0000
572 D A 0.0000
573 S A -0.0854
574 P A 0.0000
575 F A 0.0000
576 G A -0.0929
577 Y A -0.0615
578 L A 0.0000
579 D A 0.0000
580 V A -0.0739
581 L A -0.2660
582 T A 0.0000
583 E A 0.0000
584 K A -1.2965
585 E A -1.5778
586 I A 0.0000
587 F A 0.0000
588 E A -1.9087
589 S A -1.4812
590 C A 0.0000
591 V A 0.0000
592 C A -1.2391
593 K A -1.6710
594 L A -0.4542
595 M A 0.0000
596 A A -1.0799
597 N A -1.9056
598 K A -1.9080
599 T A 0.0000
600 R A 0.0000
601 I A 0.0000
602 L A 0.0000
603 V A 0.0000
604 T A 0.0000
605 S A -0.5665
606 K A -0.8827
607 M A -0.7617
608 E A -1.4848
609 H A 0.0000
610 L A 0.0000
611 K A -2.5074
612 K A -2.7582
613 A A -1.9117
614 D A -2.1063
615 K A -1.6239
616 I A 0.0000
617 L A 0.0000
618 I A 0.0000
619 L A 0.0000
620 H A -1.2409
621 E A -2.2740
622 G A 0.0000
623 S A -1.5833
624 S A -0.6401
625 Y A 0.7794
626 F A 0.8078
627 Y A 0.1642
628 G A -0.3996
629 T A -1.3116
630 F A -1.4465
631 S A -1.2792
632 E A -1.5067
633 L A 0.0000
634 Q A -1.4910
635 N A -1.5503
636 L A 0.0064
637 Q A -0.8948
638 P A -1.8552
639 D A -2.3213
640 F A -1.3067
641 S A -1.2466
642 S A 0.0000
643 K A -2.3574
644 L A -0.9774
645 M A -0.7150
646 G A -0.8308
647 C A -1.0169
648 D A -1.8525
649 S A -0.5359
650 F A 0.5735
651 D A -1.4147
652 Q A -1.4729
653 F A 0.0000
654 S A -1.0400
655 A A -1.4015
656 E A 0.0000
657 R A -1.2928
658 R A -1.9353
659 N A -0.9543
660 S A -0.3589
661 I A 0.7601
662 L A 0.3527
663 T A -0.3857
664 E A -1.0455
665 T A 0.1862
666 L A 0.9887
667 H A -0.7259
668 R A -1.1571
669 F A 1.0080
670 S A 0.4383
671 L A 0.6539
672 E A -1.2777
673 G A -1.7716
674 D A -2.0017
675 A A -0.9560
676 P A 0.1986
677 V A 1.2472
678 S A 0.5636
679 W A 0.5233
680 T A -0.9895
681 E A -2.2619
682 T A -1.1081
683 K A -2.0061
684 K A -2.9893
685 Q A -2.8837
686 S A -1.8823
687 F A -0.7410
688 K A -2.6323
689 Q A -2.5313
690 T A -1.2624
691 G A -2.0657
692 E A -3.1932
693 F A -1.7883
694 G A -2.8713
695 E A -4.2900
696 K A -3.9598
697 R A -3.5705
698 K A -3.0175
699 N A -2.4266
700 S A -1.3403
701 I A 0.7086
702 L A 1.0007
703 N A 0.3815
704 P A 0.3572
705 I A 0.4709
706 N A -1.1900
707 S A -0.3236
708 I A 0.6869
709 R A -1.3931
710 K A -1.1509
711 F A 1.2845
712 S A 1.4441
713 I A 2.5433
714 V A 1.9243
715 Q A -0.6700
716 K A -1.5161
717 T A -0.8850
718 P A -0.1080
719 L A 0.7297
720 Q A -0.3596
721 M A 0.3074
722 N A -0.6990
723 G A -0.6138
724 I A 0.0792
725 E A -2.3733
726 E A -3.5972
727 D A -3.8951
728 S A -2.8901
729 D A -3.0700
730 E A -3.2137
731 P A -1.7325
732 L A -0.5178
733 E A -1.8918
734 R A -2.3732
735 R A -1.0542
736 L A 0.6081
737 S A 0.9002
738 L A 2.2061
739 V A 0.9698
740 P A -0.7792
741 D A -2.7611
742 S A -2.7814
743 E A -3.2880
744 Q A -2.5843
745 G A -2.2692
746 E A -2.5154
747 A A -0.8214
748 I A 1.2319
749 L A 1.7878
750 P A 0.5651
751 R A -0.2160
752 I A 1.7588
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1465 A A -1.7591
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1467 L A -1.2139
1468 K A -3.2241
1469 E A -4.4135
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1471 T A -3.9544
1472 E A -4.9600
1473 E A -5.5325
1474 E A -4.8689
1475 V A -3.2186
1476 Q A -3.4719
1477 D A -3.4560
1478 T A -2.3632
1479 R A -2.2473
1480 L A -0.0820
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Laboratory of Theory of Biopolymers 2018