Project name: allG12

Status: done

Started: 2026-06-12 18:44:35
Settings
Chain sequence(s) A: MEHSKQIRILLLNEMEKLEKTLFRLEQGFELQFRLGPTLQGKAVTVYTNYPLPGEAFNREKFRSLDWENPTEREDDSDKYCKLHLQQSGSFQYYFLQGNEKSGGGYIVVDPILRIGVDNHVLPLDCVTLQTFLAKCLGPFDEWESRLRVAKESGYNMIHFTPLQTLGLSRSCYSLADQLELNPDFSRPSKRYTWSDVGQLVEKLKREWNILCITDVVYNHTATNSKWILEHPESAYNLVNSPHLKPAWVLDRALWHFSCDVADGKYREKGVPALIENDQHMNCIRKIIWEDIFPRIQLWEFFQVDVHKAVEQFRRLLSQENRRVTKSEPKEHLKIIQDPEYRRRGCAVDMDTALATFIPHDNGPAAIEECCNWFRKRLEELNSEKHHLTSCHQEQAVNCLLGNVFYERLAGGGGGGGGGGGGYPLVTRYFTFPFGEMALSAEEALIHLPDKACFLMAHNGWVMGDDPLRNFAEPGSDVYLRRELICWGDSVKLRYGNKPEDCPYLWAHMKKYTEITATHFQGVRLDNCHSTPLHVAEYMLDAARKLQPNLYVVAELFTGSEELDNIFVTRLGISSLIREAMSAYNSHEEGRLVYRYGGEPVGSFVQPCLRPLMPAIAHALFMDITHDNECPIVHRSAYDALPSTTVVSMACCASGSTRGYDELVPHQISVVAEERFYTKWNPGASPADTGDVNVHSGIIAARCAINRLHQELGAKGFIQVYVDQVDEDIVAVTRHSPSIHQSVVAVSRTAFRNPKTSFYSKEVPQMCIPGKIEEVVLEARTIERNTKPYKKDENSINGMPNMTVELREHIQLHESKIVRQAGVATKGPNEYIQEIEFENLSPGSVIIFRVSLDPHAQVAVGILRNHLTQFSSHFKSGSLAVDNADPILKIPFASIASKLTLAELNQVLYRCESEEQEDGGGCYDIPNWSSLKYAGLQGLMSVLAEIRPKNDLGHPFCENLRSGDWMIDYVSGRLISRSGSIAEVGKWLQAMFFYLKQIPRYLIPCYFDAILIGAYTTLLDVAWKQMSSFVQNGSTFVKHLSLGSVQMCGVGKCPCLPLLSPSLLDVPCRLNEITKEKEQCCASLAAGLPHFSSGLFRCWGRDTFIALRGMLLVTGRYLEARNIILAFASTLRHGLIPNLLGEGTYARYNCRDAVWWWLQCIQDYCRTVPNGLDILKCPVSRMYPTDDSAPLPAGTLDQPLFEVIQEAMQRHMQGIQFRERNAGPQIDRNMKDEGFNITAGIDEETGFVYGGNRFNCGTWMDKMGESDRARNRGIPATPRDGSAVEIVGLCKSAVRWLLELSKKNIFPYHEVRVKRHGKVVAVSYDEWNRKIQNNFEKLFHVSEDPSDPNEKHPNLVHKRGIYKDSYGASSPWCDYQLRPNFTIAMVVAPELFTAEKAWKALEIAEKKLLGPLGMKTLDPDDMVYCGVYDNALDNDNYNLARGFNYHQGPEWLWPIGYFLRAKLYFSKMMGPETAAKTVFLVKNVLSRHYVHLERSPWKGLPELTNENGQYCPFSCETQAWSMAVVLETLYDL
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:34:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:35:31)
Show buried residues

Minimal score value
-4.0622
Maximal score value
1.5673
Average score
-0.6559
Total score value
-1004.8242

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 -0.1384
2 E A -2.1012
3 H A -2.2686
4 S A -1.8439
5 K A -2.1304
6 Q A -1.1016
7 I A -0.2116
8 R A 0.0740
9 I A 0.0000
10 L A 0.0000
11 L A 0.4537
12 L A 0.0000
13 N A -0.6478
14 E A -0.9352
15 M A -0.2713
16 E A -1.2012
17 K A -2.2464
18 L A -1.5702
19 E A -2.4840
20 K A -2.6702
21 T A -1.4579
22 L A 0.0000
23 F A 0.0000
24 R A -0.5267
25 L A 0.0000
26 E A -1.8822
27 Q A -1.5545
28 G A -1.5922
29 F A -1.2321
30 E A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 F A 0.0000
34 R A -0.2862
35 L A 0.0000
36 G A 0.0000
37 P A -0.3104
38 T A -0.4300
39 L A 0.0000
40 Q A 0.0000
41 G A -0.3567
42 K A -0.4673
43 A A -0.3662
44 V A 0.0000
45 T A -0.7119
46 V A 0.0000
47 Y A -0.1023
48 T A 0.0000
49 N A 0.0000
50 Y A 0.0000
51 P A 0.0000
52 L A 0.4310
53 P A -0.4482
54 G A -0.5371
55 E A -0.4592
56 A A -0.5872
57 F A -0.9789
58 N A -1.8117
59 R A -1.7837
60 E A -2.8384
61 K A -2.5833
62 F A -1.0312
63 R A -0.7536
64 S A -0.5085
65 L A 0.0000
66 D A -1.9889
67 W A -1.3201
68 E A -1.7809
69 N A -1.9674
70 P A -1.5527
71 T A -2.1638
72 E A -3.0838
73 R A -2.6970
74 E A -2.2673
75 D A 0.0000
76 D A 0.0000
77 S A -0.4872
78 D A -0.7705
79 K A -1.3195
80 Y A -0.7867
81 C A 0.0000
82 K A -1.1128
83 L A 0.0000
84 H A -1.3354
85 L A 0.0000
86 Q A -1.8298
87 Q A -1.2008
88 S A 0.0000
89 G A 0.0000
90 S A 0.0000
91 F A 0.0000
92 Q A -0.6148
93 Y A 0.0000
94 Y A -0.3822
95 F A 0.0000
96 L A -1.7930
97 Q A -1.9653
98 G A -1.9805
99 N A -2.7736
100 E A -3.4195
101 K A -2.8208
102 S A 0.0000
103 G A -1.3875
104 G A -1.0243
105 G A 0.0000
106 Y A 0.0000
107 I A 0.0000
108 V A 0.0000
109 V A 0.0000
110 D A 0.0000
111 P A 0.0000
112 I A 0.0516
113 L A 0.0000
114 R A -1.3324
115 I A 0.0000
116 G A 0.0000
117 V A -0.7572
118 D A -1.6973
119 N A -1.7111
120 H A -0.8588
121 V A 0.2378
122 L A 0.0000
123 P A -0.0808
124 L A 0.0000
125 D A -0.4571
126 C A 0.0000
127 V A 0.0000
128 T A 0.0000
129 L A 0.0000
130 Q A 0.0000
131 T A 0.0000
132 F A 0.0000
133 L A 0.0000
134 A A 0.0000
135 K A 0.0000
136 C A 0.0000
137 L A 0.0000
138 G A 0.0000
139 P A -1.0847
140 F A -1.6305
141 D A -2.1429
142 E A -1.5135
143 W A 0.0000
144 E A -1.5807
145 S A -1.3658
146 R A 0.0000
147 L A 0.0000
148 R A -1.5755
149 V A 0.0000
150 A A 0.0000
151 K A -1.4859
152 E A -1.2256
153 S A 0.0000
154 G A -1.1082
155 Y A 0.0000
156 N A 0.0000
157 M A 0.0000
158 I A 0.0000
159 H A 0.0000
160 F A 0.0000
161 T A 0.0000
162 P A 0.0000
163 L A 0.0000
164 Q A 0.0000
165 T A -0.5203
166 L A -0.1492
167 G A 0.0000
168 L A 1.1829
169 S A 0.5582
170 R A 0.1589
171 S A 0.0000
172 C A 0.0000
173 Y A 0.2380
174 S A 0.0000
175 L A 0.0000
176 A A -0.5706
177 D A -1.0563
178 Q A 0.0000
179 L A -0.5816
180 E A -0.7840
181 L A 0.0000
182 N A 0.0000
183 P A -1.4969
184 D A -2.1485
185 F A 0.0000
186 S A -2.2972
187 R A -2.4871
188 P A -1.7230
189 S A -1.7047
190 K A -2.9531
191 R A -2.7261
192 Y A 0.0000
193 T A -0.8539
194 W A -0.4363
195 S A -0.7871
196 D A -1.2257
197 V A 0.0000
198 G A -1.2646
199 Q A -1.9815
200 L A -1.5376
201 V A 0.0000
202 E A -2.6943
203 K A -2.5110
204 L A 0.0000
205 K A -2.4919
206 R A -3.3266
207 E A -2.8999
208 W A 0.0000
209 N A -2.0077
210 I A 0.0000
211 L A 0.0000
212 C A 0.0000
213 I A 0.0000
214 T A 0.0000
215 D A 0.0000
216 V A 0.0000
217 V A 0.0000
218 Y A 0.0000
219 N A 0.0000
220 H A 0.0000
221 T A 0.0000
222 A A 0.0000
223 T A -0.3659
224 N A -0.6713
225 S A 0.0000
226 K A -2.2046
227 W A 0.0000
228 I A 0.0000
229 L A -0.9900
230 E A -2.1772
231 H A -1.3514
232 P A -0.7311
233 E A -1.2242
234 S A 0.0000
235 A A 0.0000
236 Y A 0.0000
237 N A 0.0000
238 L A 0.0000
239 V A 0.1434
240 N A -0.4682
241 S A 0.0000
242 P A -0.6808
243 H A -0.8921
244 L A 0.0000
245 K A 0.0000
246 P A 0.0000
247 A A 0.0000
248 W A 0.0000
249 V A 0.0000
250 L A 0.0000
251 D A 0.0000
252 R A 0.0000
253 A A 0.0000
254 L A 0.0000
255 W A -0.1630
256 H A -0.4678
257 F A 0.0000
258 S A 0.0000
259 C A -0.8262
260 D A -2.3197
261 V A 0.0000
262 A A -1.2043
263 D A -2.7922
264 G A 0.0000
265 K A -3.4897
266 Y A -2.9923
267 R A -3.7487
268 E A -3.5185
269 K A -2.8884
270 G A -2.1579
271 V A 0.0000
272 P A -1.6341
273 A A -0.7289
274 L A 0.5137
275 I A 0.0000
276 E A -2.1660
277 N A -2.5877
278 D A -3.0842
279 Q A -2.9375
280 H A -2.4841
281 M A 0.0000
282 N A -2.3048
283 C A -1.7623
284 I A 0.0000
285 R A -1.8470
286 K A -2.5343
287 I A 0.0000
288 I A 0.0000
289 W A -1.9120
290 E A -3.2038
291 D A -3.2013
292 I A 0.0000
293 F A 0.0000
294 P A -2.0116
295 R A -2.6851
296 I A 0.0000
297 Q A -1.1693
298 L A 0.0000
299 W A -0.7978
300 E A 0.0000
301 F A 0.0000
302 F A -0.6298
303 Q A -1.3446
304 V A 0.0000
305 D A -1.8320
306 V A -1.9948
307 H A -2.3136
308 K A -3.0338
309 A A -2.2144
310 V A 0.0000
311 E A -3.1333
312 Q A -2.6475
313 F A 0.0000
314 R A -2.6153
315 R A -2.8501
316 L A -2.3329
317 L A 0.0000
318 S A -2.3262
319 Q A -3.2798
320 E A -3.4781
321 N A -3.1361
322 R A -2.6394
323 R A -2.6427
324 V A -0.7854
325 T A -1.4617
326 K A -2.3555
327 S A -2.7233
328 E A -3.5045
329 P A -2.8195
330 K A -3.5203
331 E A -3.9056
332 H A -3.0896
333 L A 0.0000
334 K A -2.1766
335 I A -0.7233
336 I A 0.0351
337 Q A -0.6828
338 D A 0.0000
339 P A -1.1902
340 E A -2.1565
341 Y A -1.6749
342 R A -2.4806
343 R A -2.1518
344 R A -2.3877
345 G A -1.7702
346 C A 0.0000
347 A A -0.6031
348 V A 0.0000
349 D A -1.6727
350 M A -1.1757
351 D A -2.1607
352 T A 0.0000
353 A A 0.0000
354 L A -0.0023
355 A A -0.5085
356 T A 0.0087
357 F A 1.2311
358 I A 1.5673
359 P A 0.0000
360 H A -1.6453
361 D A -2.6116
362 N A -2.5247
363 G A -1.6240
364 P A -1.2098
365 A A -1.1126
366 A A 0.0000
367 I A -1.4836
368 E A -1.4324
369 E A -1.2826
370 C A 0.0000
371 C A 0.0000
372 N A -0.9543
373 W A -0.2818
374 F A 0.0000
375 R A -1.9304
376 K A -2.0890
377 R A -2.0328
378 L A 0.0000
379 E A -3.0356
380 E A -3.4505
381 L A 0.0000
382 N A -2.5290
383 S A -2.5200
384 E A -2.8226
385 K A -1.8312
386 H A -1.6492
387 H A -1.4720
388 L A -0.2331
389 T A 0.0000
390 S A -0.4540
391 C A -0.0541
392 H A -0.6102
393 Q A 0.0000
394 E A -1.0037
395 Q A -1.0839
396 A A 0.0000
397 V A 0.0000
398 N A -1.3427
399 C A -0.7569
400 L A 0.0000
401 L A 0.0000
402 G A -0.2388
403 N A -0.6668
404 V A 0.0000
405 F A 0.2344
406 Y A 0.5210
407 E A -1.1854
408 R A -0.7114
409 L A -0.5460
410 A A 0.0744
411 G A -0.7000
412 G A -0.9816
413 G A -1.3985
414 G A -1.5514
415 G A -1.2224
416 G A -1.2983
417 G A -1.3348
418 G A -1.3695
419 G A -1.1193
420 G A -0.7325
421 G A -0.5848
422 G A -0.4284
423 Y A 0.8714
424 P A 0.0892
425 L A 0.0000
426 V A 0.0000
427 T A -0.3103
428 R A -0.4987
429 Y A 0.0000
430 F A 0.0000
431 T A -0.1518
432 F A 0.0000
433 P A -0.3686
434 F A -0.3214
435 G A -1.0558
436 E A -1.7272
437 M A -0.4820
438 A A -0.1909
439 L A 0.0000
440 S A -0.1841
441 A A -0.1965
442 E A 0.0000
443 E A -0.3375
444 A A -0.3475
445 L A 0.0000
446 I A 0.0000
447 H A -1.2562
448 L A -0.4951
449 P A -0.9248
450 D A -1.9303
451 K A -1.3165
452 A A 0.0000
453 C A -0.2779
454 F A 0.0236
455 L A 0.0000
456 M A 0.0000
457 A A 0.0000
458 H A 0.0000
459 N A 0.0000
460 G A 0.0000
461 W A 0.9001
462 V A 0.5995
463 M A 0.7663
464 G A -0.3021
465 D A -1.1443
466 D A -1.7348
467 P A -0.5871
468 L A -0.1382
469 R A -1.5505
470 N A -1.2638
471 F A 0.0000
472 A A 0.0000
473 E A -1.4365
474 P A -1.0590
475 G A -1.0470
476 S A -1.2490
477 D A -1.3760
478 V A 0.0000
479 Y A 0.0000
480 L A 0.0000
481 R A -1.2256
482 R A 0.0000
483 E A -0.3455
484 L A 0.0000
485 I A 0.8342
486 C A 0.4046
487 W A 0.2263
488 G A -0.3525
489 D A -0.3304
490 S A 0.0000
491 V A 0.0000
492 K A 0.0000
493 L A 0.0000
494 R A -0.8886
495 Y A 0.0000
496 G A -1.8627
497 N A -2.4388
498 K A -2.6267
499 P A -1.9784
500 E A -2.8479
501 D A -2.5622
502 C A 0.0000
503 P A -1.1619
504 Y A -0.2466
505 L A 0.0000
506 W A 0.0000
507 A A -0.4823
508 H A 0.0000
509 M A 0.0000
510 K A -1.3208
511 K A -1.9104
512 Y A 0.0000
513 T A 0.0000
514 E A -1.3724
515 I A -0.5385
516 T A 0.0000
517 A A 0.0000
518 T A -0.3065
519 H A -0.6296
520 F A 0.0000
521 Q A -0.6158
522 G A 0.0000
523 V A 0.0000
524 R A 0.0000
525 L A 0.0000
526 D A 0.0000
527 N A 0.0495
528 C A 0.0000
529 H A 0.1048
530 S A -0.0594
531 T A 0.0000
532 P A -0.3244
533 L A 0.1373
534 H A -0.6260
535 V A 0.0000
536 A A 0.0000
537 E A 0.0000
538 Y A 0.0702
539 M A 0.0000
540 L A 0.0000
541 D A -0.5444
542 A A 0.0000
543 A A 0.0000
544 R A 0.0000
545 K A -1.6048
546 L A -0.3586
547 Q A -0.7228
548 P A -0.6971
549 N A -0.6320
550 L A 0.0000
551 Y A 0.0000
552 V A 0.0000
553 V A 0.0000
554 A A 0.0000
555 E A 0.0845
556 L A 0.0000
557 F A 1.3266
558 T A -0.1614
559 G A -0.5527
560 S A -1.3354
561 E A -2.3573
562 E A -3.0178
563 L A -1.3082
564 D A 0.0000
565 N A -1.4670
566 I A 0.0000
567 F A 0.0000
568 V A 0.0000
569 T A 0.0000
570 R A -0.8333
571 L A 0.0000
572 G A 0.0000
573 I A 0.0000
574 S A 0.0000
575 S A 0.0000
576 L A 0.0000
577 I A 0.0000
578 R A -0.2925
579 E A -0.5010
580 A A 0.0000
581 M A -0.3058
582 S A -0.0598
583 A A 0.0000
584 Y A 0.7692
585 N A -0.6289
586 S A 0.0000
587 H A -2.0756
588 E A -0.9539
589 E A 0.0000
590 G A 0.0000
591 R A -1.7958
592 L A -1.0698
593 V A 0.0000
594 Y A -0.7098
595 R A -1.6436
596 Y A -0.6398
597 G A 0.0000
598 G A -0.8791
599 E A -1.2121
600 P A -0.2722
601 V A 0.3259
602 G A 0.0000
603 S A 0.0000
604 F A 0.0000
605 V A -0.0024
606 Q A -0.3957
607 P A -0.1599
608 C A -0.2088
609 L A 0.4238
610 R A -0.1434
611 P A -0.0522
612 L A 0.0000
613 M A -0.2503
614 P A 0.2328
615 A A 0.7893
616 I A 1.3951
617 A A 0.6169
618 H A 0.0000
619 A A 0.0000
620 L A 0.0000
621 F A 0.0000
622 M A 0.0000
623 D A 0.0000
624 I A 0.0000
625 T A 0.0000
626 H A 0.0000
627 D A -2.2809
628 N A -1.9384
629 E A -2.0995
630 C A 0.0000
631 P A 0.0000
632 I A 0.4104
633 V A 0.8814
634 H A -0.3429
635 R A 0.0000
636 S A 0.0000
637 A A 0.0000
638 Y A -0.1851
639 D A 0.0000
640 A A 0.0000
641 L A 0.0000
642 P A 0.0000
643 S A 0.0000
644 T A 0.0000
645 T A 0.0000
646 V A 0.0000
647 V A 0.0000
648 S A 0.0000
649 M A 0.0000
650 A A 0.0000
651 C A 0.0000
652 C A 0.0000
653 A A 0.0000
654 S A 0.0000
655 G A 0.0000
656 S A 0.0000
657 T A 0.0000
658 R A 0.0000
659 G A 0.0000
660 Y A 0.0000
661 D A 0.0000
662 E A 0.0000
663 L A 0.0000
664 V A 0.0000
665 P A 0.0718
666 H A -0.5524
667 Q A -1.3178
668 I A -0.6748
669 S A -0.4516
670 V A 0.1746
671 V A 0.8003
672 A A 0.0147
673 E A 0.0000
674 E A -1.4075
675 R A -1.3491
676 F A -0.3800
677 Y A 0.0000
678 T A 0.0000
679 K A -1.1892
680 W A 0.0000
681 N A -1.1992
682 P A -0.8164
683 G A -0.9011
684 A A 0.0000
685 S A -1.0518
686 P A -1.1865
687 A A -1.1119
688 D A -1.6696
689 T A -1.8208
690 G A -1.2617
691 D A -1.3099
692 V A 0.0000
693 N A 0.0000
694 V A 0.0742
695 H A -0.6836
696 S A -0.3433
697 G A 0.0000
698 I A 0.0000
699 I A 0.0000
700 A A -0.0244
701 A A 0.0000
702 R A 0.0000
703 C A -0.4005
704 A A -0.6788
705 I A 0.0000
706 N A 0.0000
707 R A -1.7607
708 L A 0.0000
709 H A 0.0000
710 Q A -1.2953
711 E A -1.3310
712 L A 0.0000
713 G A -0.7513
714 A A -0.8614
715 K A -1.6684
716 G A -0.6949
717 F A 0.0000
718 I A 0.0425
719 Q A 0.0000
720 V A 0.0000
721 Y A 0.6965
722 V A -0.2252
723 D A -1.5916
724 Q A -1.9099
725 V A -1.2854
726 D A -1.8625
727 E A -2.4993
728 D A -1.5419
729 I A 0.0000
730 V A 0.0000
731 A A 0.0000
732 V A 0.0000
733 T A 0.1648
734 R A 0.0000
735 H A 0.0000
736 S A 0.0000
737 P A 0.2733
738 S A -0.3592
739 I A 0.2229
740 H A 0.0000
741 Q A -0.3212
742 S A -0.1612
743 V A 0.0000
744 V A 0.0000
745 A A 0.0000
746 V A 0.0000
747 S A 0.0000
748 R A 0.0000
749 T A 0.0000
750 A A 0.0000
751 F A -0.3528
752 R A -0.8957
753 N A -1.0164
754 P A -0.8646
755 K A -1.7224
756 T A -0.7967
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1530 Y A 0.3874
1531 D A -0.2257
1532 L A -0.1356
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Laboratory of Theory of Biopolymers 2018