Project name: allA

Status: done

Started: 2026-06-03 13:14:15
Settings
Chain sequence(s) A: MEHSKQIRILLLNEMEKLEKTLFRLEQGFELQFRLGPTLQGKAVTVYTNYPLPGEAFNREKFRSLDWENPTEREDDSDKYCKLHLQQSGSFQYYFLQGNEKSGGGYIVVDPILRIGVDNHVLPLDCVTLQTFLAKCLGPFDEWESRLRVAKESGYNMIHFTPLQTLGLSRSCYSLADQLELNPDFSRPSKRYTWSDVGQLVEKLKREWNILCITDVVYNHTATNSKWILEHPESAYNLVNSPHLKPAWVLDRALWHFSCDVADGKYREKGVPALIENDQHMNCIRKIIWEDIFPRIQLWEFFQVDVHKAVEQFRRLLSQENRRVTKSEPKEHLKIIQDPEYRRRGCAVDMDTALATFIPHDNGPAAIEECCNWFRKRLEELNSEKHHLTSCHQEQAVNCLLGNVFYERLAAAAAAAAAAAAAYPLVTRYFTFPFGEMALSAEEALIHLPDKACFLMAHNGWVMGDDPLRNFAEPGSDVYLRRELICWGDSVKLRYGNKPEDCPYLWAHMKKYTEITATHFQGVRLDNCHSTPLHVAEYMLDAARKLQPNLYVVAELFTGSEELDNIFVTRLGISSLIREAMSAYNSHEEGRLVYRYGGEPVGSFVQPCLRPLMPAIAHALFMDITHDNECPIVHRSAYDALPSTTVVSMACCASGSTRGYDELVPHQISVVAEERFYTKWNPGASPADTGDVNVHSGIIAARCAINRLHQELGAKGFIQVYVDQVDEDIVAVTRHSPSIHQSVVAVSRTAFRNPKTSFYSKEVPQMCIPGKIEEVVLEARTIERNTKPYKKDENSINGMPNMTVELREHIQLHESKIVRQAGVATKGPNEYIQEIEFENLSPGSVIIFRVSLDPHAQVAVGILRNHLTQFSSHFKSGSLAVDNADPILKIPFASIASKLTLAELNQVLYRCESEEQEDGGGCYDIPNWSSLKYAGLQGLMSVLAEIRPKNDLGHPFCENLRSGDWMIDYVSGRLISRSGSIAEVGKWLQAMFFYLKQIPRYLIPCYFDAILIGAYTTLLDVAWKQMSSFVQNGSTFVKHLSLGSVQMCGVGKCPCLPLLSPSLLDVPCRLNEITKEKEQCCASLAAGLPHFSSGLFRCWGRDTFIALRGMLLVTGRYLEARNIILAFASTLRHGLIPNLLGEGTYARYNCRDAVWWWLQCIQDYCRTVPNGLDILKCPVSRMYPTDDSAPLPAGTLDQPLFEVIQEAMQRHMQGIQFRERNAGPQIDRNMKDEGFNITAGIDEETGFVYGGNRFNCGTWMDKMGESDRARNRGIPATPRDGSAVEIVGLCKSAVRWLLELSKKNIFPYHEVRVKRHGKVVAVSYDEWNRKIQNNFEKLFHVSEDPSDPNEKHPNLVHKRGIYKDSYGASSPWCDYQLRPNFTIAMVVAPELFTAEKAWKALEIAEKKLLGPLGMKTLDPDDMVYCGVYDNALDNDNYNLARGFNYHQGPEWLWPIGYFLRAKLYFSKMMGPETAAKTVFLVKNVLSRHYVHLERSPWKGLPELTNENGQYCPFSCETQAWSMAVVLETLYDL
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                                          (00:29:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:31)
Show buried residues

Minimal score value
-4.1266
Maximal score value
1.5385
Average score
-0.6385
Total score value
-978.2486

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 -0.1382
2 E A -2.0991
3 H A -2.2476
4 S A -1.8008
5 K A -2.0971
6 Q A -1.0085
7 I A -0.1617
8 R A 0.1991
9 I A 0.3299
10 L A 0.0000
11 L A 0.5652
12 L A 0.0000
13 N A -0.5837
14 E A -0.8846
15 M A -0.2453
16 E A -1.0680
17 K A -2.1563
18 L A -1.4473
19 E A -2.1607
20 K A -2.3026
21 T A -1.3165
22 L A 0.0000
23 F A 0.0000
24 R A -0.6118
25 L A 0.0000
26 E A -1.8917
27 Q A -1.5825
28 G A -1.6232
29 F A -1.3121
30 E A -1.1259
31 L A 0.0000
32 Q A 0.0000
33 F A 0.0000
34 R A -0.1696
35 L A -0.0929
36 G A 0.0000
37 P A -0.3290
38 T A -0.4406
39 L A 0.0000
40 Q A 0.0000
41 G A -0.3207
42 K A -0.3129
43 A A -0.3754
44 V A 0.0000
45 T A -0.7337
46 V A 0.0000
47 Y A -0.1444
48 T A 0.0000
49 N A 0.0000
50 Y A 0.0000
51 P A -0.7113
52 L A -0.0429
53 P A -0.8248
54 G A -1.0360
55 E A -1.6014
56 A A -1.2438
57 F A -1.5280
58 N A -2.5337
59 R A -2.0184
60 E A -2.9976
61 K A -2.7869
62 F A -1.1743
63 R A -0.8303
64 S A -0.5730
65 L A 0.0000
66 D A -2.0253
67 W A -1.3054
68 E A -1.7219
69 N A -1.9692
70 P A -1.4756
71 T A -2.0410
72 E A -2.9562
73 R A -2.3993
74 E A -2.0608
75 D A 0.0000
76 D A 0.0000
77 S A -0.4222
78 D A -0.8951
79 K A -1.2325
80 Y A -0.7101
81 C A 0.0000
82 K A -1.1190
83 L A 0.0000
84 H A -1.4248
85 L A 0.0000
86 Q A -1.8647
87 Q A -1.1653
88 S A 0.0000
89 G A 0.0000
90 S A 0.0000
91 F A 0.0000
92 Q A -0.5684
93 Y A 0.0000
94 Y A -0.4018
95 F A 0.0000
96 L A -1.8042
97 Q A -1.9510
98 G A -1.9789
99 N A -2.7704
100 E A -3.4153
101 K A -2.8223
102 S A 0.0000
103 G A -1.3652
104 G A -0.9889
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 0.0326
113 L A 0.0000
114 R A -1.2924
115 I A 0.0000
116 G A 0.0000
117 V A -0.5940
118 D A -1.6084
119 N A -1.5886
120 H A -0.8121
121 V A 0.3292
122 L A 0.0000
123 P A -0.0008
124 L A 0.0917
125 D A -0.3717
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 -1.2121
140 F A 0.0000
141 D A -2.3745
142 E A -1.6175
143 W A 0.0000
144 E A -1.8176
145 S A -1.4724
146 R A 0.0000
147 L A 0.0000
148 R A -1.7481
149 V A 0.0000
150 A A 0.0000
151 K A -1.5288
152 E A -1.2933
153 S A 0.0000
154 G A -1.1680
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 -0.5296
166 L A -0.2011
167 G A 0.0000
168 L A 1.1623
169 S A 0.5223
170 R A 0.1046
171 S A 0.0000
172 C A 0.0000
173 Y A 0.0000
174 S A 0.0000
175 L A 0.0000
176 A A -0.6587
177 D A -1.0929
178 Q A 0.0000
179 L A -0.6339
180 E A -0.8412
181 L A 0.0000
182 N A 0.0000
183 P A -1.5265
184 D A -2.1969
185 F A 0.0000
186 S A -2.4297
187 R A -2.6442
188 P A -1.7819
189 S A -1.7505
190 K A -3.0511
191 R A -2.8435
192 Y A 0.0000
193 T A -0.9222
194 W A -0.4704
195 S A -0.8270
196 D A -1.3408
197 V A 0.0000
198 G A -1.2919
199 Q A -1.9914
200 L A -1.5182
201 V A 0.0000
202 E A -2.6123
203 K A -2.3320
204 L A 0.0000
205 K A -2.2674
206 R A -2.9004
207 E A -2.6653
208 W A 0.0000
209 N A -1.8915
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 -0.4207
224 N A -0.9165
225 S A 0.0000
226 K A -2.2559
227 W A 0.0000
228 I A 0.0000
229 L A -0.9780
230 E A -2.1493
231 H A -1.3236
232 P A -0.7283
233 E A -1.2200
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 0.0674
240 N A -0.5127
241 S A 0.0000
242 P A -0.6154
243 H A -0.9133
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 0.0000
256 H A -0.5686
257 F A 0.0000
258 S A 0.0000
259 C A -0.8331
260 D A -2.2743
261 V A 0.0000
262 A A -1.2320
263 D A -2.6880
264 G A 0.0000
265 K A -3.5228
266 Y A -3.0717
267 R A -3.9357
268 E A -3.6481
269 K A -3.2003
270 G A -2.2910
271 V A 0.0000
272 P A -1.8597
273 A A -0.9151
274 L A -0.1478
275 I A 0.0000
276 E A -2.3538
277 N A -2.6846
278 D A -3.1012
279 Q A -2.9691
280 H A -2.7031
281 M A 0.0000
282 N A -2.4738
283 C A -1.9935
284 I A 0.0000
285 R A -2.1600
286 K A -2.8141
287 I A 0.0000
288 I A 0.0000
289 W A -1.8499
290 E A -2.8962
291 D A -2.3978
292 I A 0.0000
293 F A 0.0000
294 P A -1.7819
295 R A -2.5105
296 I A 0.0000
297 Q A -1.2291
298 L A 0.0000
299 W A -0.6728
300 E A 0.0000
301 F A 0.0000
302 F A -0.4462
303 Q A 0.0000
304 V A 0.0000
305 D A -1.8052
306 V A 0.0000
307 H A -2.5900
308 K A -3.2604
309 A A 0.0000
310 V A 0.0000
311 E A -3.7298
312 Q A -2.8738
313 F A 0.0000
314 R A -2.7359
315 R A -2.9730
316 L A -2.1644
317 L A 0.0000
318 S A -2.3134
319 Q A -3.2618
320 E A -3.4348
321 N A -2.9531
322 R A -2.2148
323 R A -2.2893
324 V A -0.1891
325 T A -1.1826
326 K A -2.2282
327 S A -2.5438
328 E A -3.3583
329 P A -2.8371
330 K A -3.5185
331 E A -3.8502
332 H A -2.8731
333 L A 0.0000
334 K A -2.1175
335 I A -0.6126
336 I A 0.2014
337 Q A -0.5314
338 D A 0.0000
339 P A -1.1236
340 E A -2.0754
341 Y A -1.6065
342 R A -2.4634
343 R A -1.9824
344 R A -1.9957
345 G A -1.7354
346 C A 0.0000
347 A A -0.4815
348 V A 0.0000
349 D A -1.5208
350 M A -1.1084
351 D A -2.0658
352 T A 0.0000
353 A A 0.0000
354 L A 0.0868
355 A A -0.4667
356 T A -0.0032
357 F A 1.1738
358 I A 1.5385
359 P A -0.6467
360 H A -1.6428
361 D A -2.2996
362 N A -2.3982
363 G A -1.5328
364 P A -1.2751
365 A A -1.3026
366 A A -1.6571
367 I A -1.6755
368 E A -1.7310
369 E A -1.9785
370 C A 0.0000
371 C A 0.0000
372 N A -1.1888
373 W A -0.1954
374 F A 0.0000
375 R A -2.4508
376 K A -2.5121
377 R A -2.3047
378 L A 0.0000
379 E A -3.6340
380 E A -3.7857
381 L A 0.0000
382 N A 0.0000
383 S A -2.5192
384 E A -2.7076
385 K A -1.7116
386 H A -1.5234
387 H A -1.3512
388 L A -0.0673
389 T A 0.0000
390 S A -0.4970
391 C A -0.1619
392 H A -0.7506
393 Q A 0.0000
394 E A -1.3599
395 Q A -1.3024
396 A A 0.0000
397 V A 0.0000
398 N A -1.5135
399 C A -0.7690
400 L A 0.0000
401 L A 0.0000
402 G A -0.2913
403 N A -0.3724
404 V A 0.0000
405 F A 0.5240
406 Y A 0.8670
407 E A -0.7654
408 R A 0.0000
409 L A -0.2945
410 A A 0.4142
411 A A 0.3088
412 A A 0.1329
413 A A 0.1254
414 A A -0.1316
415 A A 0.1938
416 A A -0.0883
417 A A 0.0000
418 A A 0.0493
419 A A 0.3398
420 A A 0.3013
421 A A 0.3916
422 A A 0.4201
423 Y A 0.9667
424 P A 0.1658
425 L A 0.0134
426 V A 0.0000
427 T A -0.1448
428 R A -0.5333
429 Y A 0.0000
430 F A 0.0000
431 T A -0.0977
432 F A -0.1936
433 P A -0.3340
434 F A -0.3520
435 G A -1.1022
436 E A -1.8032
437 M A -0.6544
438 A A -0.2689
439 L A 0.0000
440 S A -0.3935
441 A A -0.2361
442 E A 0.0000
443 E A -0.3351
444 A A -0.3355
445 L A 0.0000
446 I A 0.0000
447 H A -1.2538
448 L A -0.4843
449 P A -0.9236
450 D A -1.8906
451 K A -1.2033
452 A A 0.0000
453 C A -0.2745
454 F A 0.0793
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 0.6360
461 W A 1.2300
462 V A 0.8027
463 M A 0.8924
464 G A -0.2076
465 D A -1.0530
466 D A -1.9930
467 P A -0.7451
468 L A -0.5113
469 R A -1.8564
470 N A -1.4017
471 F A 0.0000
472 A A 0.0000
473 E A -1.4696
474 P A -1.0750
475 G A -1.0673
476 S A -1.3103
477 D A -1.4561
478 V A 0.0000
479 Y A 0.0000
480 L A 0.0000
481 R A -1.3480
482 R A 0.0000
483 E A -0.2343
484 L A 0.0000
485 I A 1.0431
486 C A 0.5363
487 W A 0.4116
488 G A -0.2488
489 D A -0.2153
490 S A 0.0000
491 V A 0.0000
492 K A 0.0000
493 L A 0.0000
494 R A -0.8703
495 Y A 0.0000
496 G A -1.7972
497 N A -2.3637
498 K A -2.5007
499 P A -1.8932
500 E A -2.7542
501 D A -2.4169
502 C A 0.0000
503 P A -1.0957
504 Y A -0.1855
505 L A 0.0000
506 W A 0.0000
507 A A -0.4850
508 H A 0.0000
509 M A 0.0000
510 K A -1.4142
511 K A -2.0066
512 Y A 0.0000
513 T A 0.0000
514 E A -1.5410
515 I A -0.6350
516 T A 0.0000
517 A A 0.0000
518 T A -0.3288
519 H A -0.6731
520 F A 0.0000
521 Q A -0.6431
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 -0.1156
528 C A 0.0000
529 H A 0.0097
530 S A -0.1725
531 T A 0.0000
532 P A -0.4246
533 L A 0.0705
534 H A -0.6370
535 V A 0.0000
536 A A 0.0000
537 E A 0.0000
538 Y A -0.0578
539 M A 0.0000
540 L A 0.0000
541 D A -0.6487
542 A A 0.0000
543 A A 0.0000
544 R A 0.0000
545 K A -1.6475
546 L A -0.3047
547 Q A -0.6646
548 P A -0.6764
549 N A -0.6477
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 0.0000
556 L A 0.0000
557 F A 1.4183
558 T A -0.1300
559 G A -0.6794
560 S A -1.2685
561 E A -2.3060
562 E A -2.7413
563 L A -1.1490
564 D A 0.0000
565 N A 0.0000
566 I A -0.8708
567 F A 0.0000
568 V A 0.0000
569 T A 0.0000
570 R A -0.7043
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 -0.2227
579 E A -0.4773
580 A A 0.0000
581 M A -0.3157
582 S A -0.0666
583 A A 0.0000
584 Y A 0.7604
585 N A -0.6763
586 S A 0.0000
587 H A -2.1191
588 E A -1.1819
589 E A 0.0000
590 G A 0.0000
591 R A -2.1499
592 L A 0.0000
593 V A 0.0000
594 Y A -0.2960
595 R A -1.0254
596 Y A 0.0000
597 G A 0.0000
598 G A -0.5342
599 E A -0.8437
600 P A -0.1210
601 V A 0.3979
602 G A 0.0000
603 S A 0.0000
604 F A 0.0000
605 V A 0.1622
606 Q A -0.2152
607 P A -0.0543
608 C A -0.0781
609 L A 0.6422
610 R A 0.0943
611 P A 0.1233
612 L A 0.0000
613 M A -0.1971
614 P A 0.0926
615 A A 0.4809
616 I A 0.8255
617 A A 0.3003
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 -1.4005
627 D A -2.4276
628 N A -2.0920
629 E A -2.3034
630 C A 0.0000
631 P A 0.0000
632 I A 0.3392
633 V A 0.8013
634 H A -0.3862
635 R A 0.0000
636 S A 0.0000
637 A A 0.0000
638 Y A -0.1597
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 -0.1684
666 H A -0.7455
667 Q A -1.6988
668 I A -0.9387
669 S A -0.6271
670 V A -0.0749
671 V A 0.6441
672 A A 0.0996
673 E A 0.0000
674 E A -1.4984
675 R A -1.3306
676 F A -0.3530
677 Y A 0.0000
678 T A 0.0000
679 K A -1.2113
680 W A 0.0000
681 N A -1.2243
682 P A -0.8092
683 G A -0.9040
684 A A -1.1517
685 S A -1.0967
686 P A -1.2620
687 A A -1.1835
688 D A -1.7055
689 T A -1.8046
690 G A -1.2213
691 D A -1.3260
692 V A 0.0000
693 N A -0.6215
694 V A 0.2364
695 H A -0.6884
696 S A -0.3039
697 G A 0.0000
698 I A 0.0000
699 I A 0.0000
700 A A -0.0643
701 A A 0.0000
702 R A 0.0000
703 C A -0.4039
704 A A -0.7423
705 I A 0.0000
706 N A 0.0000
707 R A -1.9062
708 L A 0.0000
709 H A 0.0000
710 Q A -1.3386
711 E A -1.3952
712 L A 0.0000
713 G A -0.7344
714 A A -0.8445
715 K A -1.6682
716 G A -0.6916
717 F A 0.0000
718 I A 0.1564
719 Q A 0.0000
720 V A 0.0000
721 Y A 0.7587
722 V A 0.0104
723 D A -0.7764
724 Q A -1.4540
725 V A -0.8740
726 D A -1.4840
727 E A -2.3797
728 D A -1.4527
729 I A 0.0000
730 V A 0.0000
731 A A 0.0000
732 V A 0.0000
733 T A 0.2207
734 R A 0.0000
735 H A 0.0000
736 S A 0.0000
737 P A 0.3255
738 S A -0.3363
739 I A 0.2818
740 H A 0.0000
741 Q A -0.2991
742 S A -0.1561
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 -0.4125
752 R A -1.0144
753 N A -1.1681
754 P A -0.9389
755 K A -1.7702
756 T A -0.8439
757 S A 0.0017
758 F A 1.2287
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1195 T A -0.1783
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1513 F A 0.4235
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1517 T A 0.0000
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1528 T A 0.0000
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1530 Y A 0.3675
1531 D A -0.9408
1532 L A -0.3011
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Laboratory of Theory of Biopolymers 2018