Project name: dd3c1288ebf8ff6 [mutate: YN1241A]

Status: done

Started: 2026-04-30 11:12:04
Settings
Chain sequence(s) A: MGAAEEQLKELGEKLEAAPPDPADDLAKLLEQAAECLHGVEQSPGPSVMETIQPCLKAVARDEFLKHHDEDVKVLLATCFCEITRITAPEAPYSDDVLRDMFHLIVDTFSGLNDVNGKSFGRRVAILETVARYRACVVMLDLECNDLIADMFRSFLEIISDNHEPNIVNSMQSVMALIIDESEDIEESLLNVLLSTLGRKKTGVSLPARKLARHVIEHSAGKLEPYIRKILTSSLDGDGTSTNNSIDHHEVIFDLYQCAPKVLKVVVPYITGELLADEVETRSKAVEILGELFSLPGIPILESFKSLFDEFLKRLTDRAVEIRVSVIEHLKKCLMSNHSRPEAQEIIKALCDRLLDYEENVRKQVVAAICDVACHSLGAVPVETIKQVAERVRDKSVSVKCYTMERLADIYKFYCQSGSDSSVNSDDFEWIPGKILRCLYDKDFRPESIESILCGSLFPPEYPTKERVKHWVTAVTHFDKVEMKALEQIFLQKQRLQQEMLKYMSLRQTSQEDTPDMKKKILGCFRSMSRLFNDHTKSEEYLNMLHQIKDANIWNIFTSLLDCSTTFNEAWSLRVDLLTKLGEKHALHDFVSTLSMRCSYLLVNKEYVKEILSEASDQKSTGNTKLMSSCMDLLTAVSSFFPSLLSGLEEDIIELLKEDNELLKEGIAHVLSKAGGNIREQLASSSSITLLLERLCLEGTRKQAKYSVHALAAITKDDGLMSLSVLYKRLVDLLEEKKVHLPSILQSLGCIAQIAMPIFETRGEEIINFITKKILDCNDDSGDVSAHKSEWSDSTQSCLLKIYGIKTLVKSCQPCKDAQAHPGIEKLMGILKNILTYGDISANMISSTIDKAHLRLAAAKAVLRLSRQWDHKVPVDVFYLTLRISQDDVPQVRKLFLSKVHQYIKERALDAKYACAFLLAMDDYHAPQYEEFKHNIIEVAQICQQVKMRQLSVQAETNVLTAYPEYMISYLVHALSHDPSCPNIEEHEDVEAFGPIYWRLHLLLLILLGEEGLQHSVPGMKKESFTTIVSIFKSIKYSQDVVDVNKTKTLHAICDLGILIGKKLCQEQINISEAQTVSLPSQLYAPVQKDQNENSVESDEQIWPGCENVLAHFEALMTAKSAEVESPKDKMLIDETDEFGNEVPLGKIVKILKSQGAKKAGRKQKTKSGSINMEKDDDVLGLVREINLDNQENLGESEKSKPKKKRMDAKESNDKPVDFSTPKRKRSVSKSRPHSTKGNKYSDELLLQSVDPDETINSFENKVEGAKKRDDSVDTELVTSPASVKTPVSKGKKGAKKPHAEILSSSPKKSDEAGSSKRTVDSGSLNGSIKRQKPKLVSGLAKCTTHDTGSEDLIGKRIKVWWPLDKKFYEGVVESFDSSKRRHTVLYDDGDVEVLNLAKEKWEIVASDDPPVKARKKDHSGRNQGRAQDKSITSSKQTPPPEQEKSKKRPSPPKRKGKPKGLPKNKRRKIGGKSSVDAAGDANIDSDSSSSLAHSDSDNDKKSDGRNEKEVVVAKKAKAEKVSGKGDEPKEEEPDDHNLNSKEESDNETLSVWKKRTAKAT
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues YN1241A
Energy difference between WT (input) and mutated protein (by FoldX) -1.68662 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:08)
[INFO]       FoldX:    Building mutant model                                                       (00:11:41)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:12:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:22:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:01)
Show buried residues

Minimal score value
-4.4223
Maximal score value
3.1336
Average score
-1.1159
Total score value
-1741.8873

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 0.5183
2 G A -0.2639
3 A A -0.6320
4 A A -1.5337
5 E A -1.6729
6 E A -2.6649
7 Q A -2.6521
8 L A 0.0000
9 K A -3.2123
10 E A -3.8090
11 L A 0.0000
12 G A 0.0000
13 E A -3.9269
14 K A -2.8434
15 L A 0.0000
16 E A -3.2801
17 A A -1.6499
18 A A -1.6593
19 P A -1.6051
20 P A -2.1069
21 D A -2.8499
22 P A -2.4389
23 A A -3.0151
24 D A -3.5557
25 D A -3.7022
26 L A 0.0000
27 A A -2.9944
28 K A -3.2405
29 L A -1.9726
30 L A 0.0000
31 E A -2.6652
32 Q A -2.2647
33 A A 0.0000
34 A A 0.0000
35 E A -2.7579
36 C A 0.0000
37 L A 0.0000
38 H A -2.1237
39 G A -1.9032
40 V A 0.0000
41 E A -2.6055
42 Q A -2.0130
43 S A -1.4646
44 P A 0.0000
45 G A -1.0621
46 P A -0.9202
47 S A -0.8729
48 V A -1.0642
49 M A -1.0686
50 E A -2.1536
51 T A -1.7935
52 I A 0.0000
53 Q A -1.8753
54 P A -2.4831
55 C A 0.0000
56 L A 0.0000
57 K A -2.4362
58 A A 0.0000
59 V A 0.0000
60 A A -1.3841
61 R A -2.1712
62 D A -2.6534
63 E A -2.5813
64 F A 0.0000
65 L A -2.0134
66 K A -2.9431
67 H A -2.6362
68 H A -2.3677
69 D A -2.9566
70 E A -3.0014
71 D A -2.6177
72 V A 0.0000
73 K A -2.0528
74 V A 0.0000
75 L A 0.0000
76 L A 0.0000
77 A A 0.0000
78 T A -0.7179
79 C A 0.0000
80 F A 0.0000
81 C A 0.0000
82 E A 0.0000
83 I A 0.0000
84 T A -0.4002
85 R A -1.3401
86 I A 0.0000
87 T A 0.0000
88 A A -1.0238
89 P A -1.2227
90 E A -1.9504
91 A A -1.0624
92 P A -0.9002
93 Y A -1.0678
94 S A -1.5168
95 D A -3.0508
96 D A -2.9845
97 V A -1.9047
98 L A 0.0000
99 R A -2.5578
100 D A -2.4063
101 M A 0.0000
102 F A 0.0000
103 H A -1.7023
104 L A 0.0000
105 I A 0.0000
106 V A 0.0000
107 D A -2.4875
108 T A 0.0000
109 F A 0.0000
110 S A -1.7727
111 G A -1.4095
112 L A 0.0000
113 N A -2.5568
114 D A -2.7606
115 V A -1.9559
116 N A -2.2203
117 G A -2.2164
118 K A -2.3960
119 S A -1.8049
120 F A -1.4799
121 G A -1.0871
122 R A -1.1815
123 R A 0.0000
124 V A -0.2877
125 A A -0.3381
126 I A 0.0000
127 L A 0.0000
128 E A -1.2156
129 T A -0.9046
130 V A 0.0000
131 A A -1.5508
132 R A -2.2005
133 Y A -1.1876
134 R A -1.9189
135 A A -0.7461
136 C A 0.0000
137 V A -0.5245
138 V A -0.6348
139 M A 0.0000
140 L A -1.4481
141 D A -2.0627
142 L A -2.1641
143 E A -2.5568
144 C A 0.0000
145 N A -2.0963
146 D A -2.7961
147 L A 0.0000
148 I A 0.0000
149 A A -1.9835
150 D A -2.9519
151 M A 0.0000
152 F A 0.0000
153 R A -2.0855
154 S A -2.0348
155 F A 0.0000
156 L A 0.0000
157 E A -2.3073
158 I A 0.0000
159 I A 0.0000
160 S A -1.7275
161 D A -2.4195
162 N A -2.7500
163 H A 0.0000
164 E A -2.2839
165 P A -1.8288
166 N A -1.6889
167 I A 0.0000
168 V A -1.1946
169 N A -1.8436
170 S A -1.2422
171 M A 0.0000
172 Q A -0.9812
173 S A -1.1708
174 V A 0.0000
175 M A 0.0000
176 A A 0.0000
177 L A -0.9944
178 I A 0.0000
179 I A 0.0000
180 D A -2.0993
181 E A -2.7416
182 S A -2.7767
183 E A -3.3945
184 D A -3.3865
185 I A 0.0000
186 E A -2.7541
187 E A -2.2877
188 S A -1.5917
189 L A 0.0000
190 L A 0.0000
191 N A -0.8780
192 V A 0.0000
193 L A 0.0000
194 L A 0.0000
195 S A -0.2091
196 T A 0.0000
197 L A 0.0000
198 G A 0.0000
199 R A -1.5248
200 K A -2.3961
201 K A -1.6678
202 T A -0.9677
203 G A -0.6997
204 V A -0.3314
205 S A -0.0847
206 L A 0.8566
207 P A -0.4519
208 A A 0.0000
209 R A -0.2659
210 K A -0.7669
211 L A 0.0000
212 A A 0.0000
213 R A -1.5370
214 H A -1.9682
215 V A 0.0000
216 I A 0.0000
217 E A -2.5817
218 H A -2.2590
219 S A 0.0000
220 A A 0.0000
221 G A -1.8107
222 K A -2.0003
223 L A 0.0000
224 E A -2.1024
225 P A -1.2956
226 Y A -1.6741
227 I A 0.0000
228 R A -1.9344
229 K A -1.8851
230 I A 0.0000
231 L A 0.0000
232 T A -1.2741
233 S A -1.7909
234 S A -1.7024
235 L A -1.1571
236 D A -2.5257
237 G A -2.3298
238 D A -2.8373
239 G A -2.0036
240 T A -1.0686
241 S A -1.1464
242 T A -0.7675
243 N A -1.2190
244 N A -1.6606
245 S A -1.0345
246 I A -0.6919
247 D A -1.0720
248 H A -0.4020
249 H A 0.0000
250 E A -0.9224
251 V A 0.0000
252 I A 0.0000
253 F A 0.0000
254 D A 0.0000
255 L A 0.0000
256 Y A 0.0000
257 Q A -0.5753
258 C A -1.3277
259 A A 0.0000
260 P A -1.4744
261 K A -2.2985
262 V A 0.0000
263 L A 0.0000
264 K A -2.2558
265 V A -0.7125
266 V A 0.0000
267 V A -0.2435
268 P A -0.1766
269 Y A 0.1740
270 I A 0.0000
271 T A 0.1774
272 G A -0.1479
273 E A -0.6153
274 L A 0.0000
275 L A 0.7402
276 A A -0.9756
277 D A -2.4309
278 E A -2.7504
279 V A -2.0605
280 E A -2.6606
281 T A -1.8812
282 R A 0.0000
283 S A -2.2385
284 K A -2.3357
285 A A 0.0000
286 V A 0.0000
287 E A -2.4482
288 I A 0.0000
289 L A 0.0000
290 G A 0.0000
291 E A -1.1640
292 L A 0.0000
293 F A 0.0000
294 S A -0.6568
295 L A -0.3628
296 P A -0.5345
297 G A -0.4623
298 I A 0.1123
299 P A -0.2802
300 I A -0.3898
301 L A -1.2337
302 E A -2.2498
303 S A -1.7421
304 F A 0.0000
305 K A -2.0123
306 S A -1.6037
307 L A 0.0000
308 F A 0.0000
309 D A -2.7197
310 E A -1.6173
311 F A 0.0000
312 L A -1.5843
313 K A -2.2119
314 R A -1.3026
315 L A 0.0000
316 T A -1.2522
317 D A 0.0000
318 R A -1.9406
319 A A 0.0000
320 V A -1.1435
321 E A -1.7913
322 I A 0.0000
323 R A 0.0000
324 V A -0.8722
325 S A -1.2448
326 V A 0.0000
327 I A 0.0000
328 E A -1.6280
329 H A -1.5387
330 L A 0.0000
331 K A -1.4819
332 K A -1.7672
333 C A 0.0000
334 L A 0.0000
335 M A -0.9838
336 S A -0.9188
337 N A -1.3589
338 H A -1.6030
339 S A -1.0221
340 R A 0.0000
341 P A -0.9323
342 E A 0.0000
343 A A 0.0000
344 Q A -2.4926
345 E A -2.7310
346 I A 0.0000
347 I A 0.0000
348 K A -2.9491
349 A A -2.2032
350 L A 0.0000
351 C A -1.4501
352 D A -1.9621
353 R A -0.7392
354 L A 0.0000
355 L A 1.1567
356 D A 0.0000
357 Y A 1.1289
358 E A -0.2565
359 E A -1.2966
360 N A -1.4511
361 V A 0.0000
362 R A 0.0000
363 K A -1.0253
364 Q A -1.0293
365 V A 0.0000
366 V A 0.0000
367 A A -0.4879
368 A A 0.0000
369 I A 0.0000
370 C A 0.0000
371 D A -0.8424
372 V A 0.0000
373 A A 0.0000
374 C A -0.7284
375 H A -1.0372
376 S A -0.7028
377 L A 0.0000
378 G A -0.7734
379 A A 0.0000
380 V A 0.0000
381 P A -0.9376
382 V A -1.0465
383 E A -2.2750
384 T A 0.0000
385 I A 0.0000
386 K A -2.1283
387 Q A -1.7127
388 V A 0.0000
389 A A 0.0000
390 E A -1.5266
391 R A 0.0000
392 V A 0.0000
393 R A -2.5056
394 D A 0.0000
395 K A -2.1717
396 S A -0.9836
397 V A 0.0348
398 S A 0.0202
399 V A 0.0000
400 K A 0.0000
401 C A -0.2145
402 Y A -0.1098
403 T A 0.0000
404 M A 0.0000
405 E A -1.7501
406 R A -1.3757
407 L A 0.0000
408 A A 0.0000
409 D A -1.8539
410 I A 0.0000
411 Y A 0.0000
412 K A -0.9279
413 F A -0.6068
414 Y A 0.0000
415 C A 0.0000
416 Q A -1.3629
417 S A -1.1459
418 G A -1.5476
419 S A -1.6625
420 D A -2.0749
421 S A -1.4030
422 S A -0.9897
423 V A -1.1124
424 N A -1.8325
425 S A -1.5836
426 D A -1.9273
427 D A -1.4102
428 F A 0.0000
429 E A 0.0000
430 W A -0.4459
431 I A 0.0000
432 P A 0.0000
433 G A 0.0000
434 K A -0.5721
435 I A 0.0000
436 L A 0.0000
437 R A -0.5025
438 C A 0.0000
439 L A -0.8098
440 Y A -0.5157
441 D A -1.9975
442 K A -2.7530
443 D A -3.0486
444 F A 0.0000
445 R A -1.8781
446 P A -0.7306
447 E A -0.7342
448 S A -0.5636
449 I A 0.0000
450 E A 0.0000
451 S A -0.2190
452 I A 0.0000
453 L A 0.0000
454 C A 0.0000
455 G A -0.1608
456 S A -0.8564
457 L A 0.0000
458 F A 0.0000
459 P A -1.0189
460 P A -1.2261
461 E A -2.0842
462 Y A 0.0000
463 P A -1.2276
464 T A -1.8690
465 K A -2.5457
466 E A -2.1712
467 R A 0.0000
468 V A 0.0000
469 K A -1.8151
470 H A -1.2324
471 W A 0.0000
472 V A 0.0000
473 T A -0.7471
474 A A 0.0000
475 V A 0.0000
476 T A -0.6926
477 H A -0.7514
478 F A -0.7409
479 D A -1.3096
480 K A -1.9301
481 V A -1.0792
482 E A 0.0000
483 M A -1.5087
484 K A -1.9788
485 A A 0.0000
486 L A 0.0000
487 E A -1.2239
488 Q A -0.8112
489 I A 0.0000
490 F A 0.0000
491 L A 0.4033
492 Q A -0.4915
493 K A 0.0000
494 Q A -0.8354
495 R A -1.2216
496 L A 0.0000
497 Q A 0.0000
498 Q A -1.7514
499 E A -1.3748
500 M A 0.0000
501 L A -0.4273
502 K A -1.0878
503 Y A 0.0000
504 M A -0.6337
505 S A -0.8178
506 L A -1.0222
507 R A -1.2883
508 Q A -1.6897
509 T A -1.3932
510 S A -2.2559
511 Q A -2.8169
512 E A -3.3180
513 D A -3.3897
514 T A -2.6110
515 P A -2.5499
516 D A -3.2032
517 M A -2.7965
518 K A -2.7691
519 K A -3.2344
520 K A -2.7316
521 I A 0.0000
522 L A -1.5100
523 G A -1.6022
524 C A 0.0000
525 F A 0.0000
526 R A -2.2261
527 S A -1.4377
528 M A 0.0000
529 S A 0.0000
530 R A -2.8453
531 L A -1.7939
532 F A 0.0000
533 N A -2.9156
534 D A -3.0408
535 H A -3.2818
536 T A -2.5337
537 K A -2.7395
538 S A 0.0000
539 E A -2.4772
540 E A -2.7312
541 Y A -1.3436
542 L A 0.0000
543 N A -1.2319
544 M A -0.7022
545 L A 0.0000
546 H A -1.1687
547 Q A -1.5821
548 I A -1.1953
549 K A -2.2329
550 D A -1.8139
551 A A -1.5030
552 N A -2.3805
553 I A 0.0000
554 W A 0.0000
555 N A -1.7801
556 I A 0.0000
557 F A 0.0000
558 T A -0.7935
559 S A -0.9263
560 L A 0.0000
561 L A 0.0000
562 D A -0.9945
563 C A -0.5947
564 S A -0.7267
565 T A -1.0969
566 T A -1.2835
567 F A 0.0000
568 N A -2.2717
569 E A -1.8431
570 A A 0.0000
571 W A -0.6969
572 S A -0.5142
573 L A -0.3698
574 R A -0.0309
575 V A 0.8903
576 D A -0.6766
577 L A 0.0000
578 L A -0.7760
579 T A -0.9941
580 K A -2.0402
581 L A -1.3759
582 G A -2.1043
583 E A -3.2637
584 K A -2.9750
585 H A -2.0123
586 A A -1.1012
587 L A 0.0000
588 H A -2.1677
589 D A -2.3925
590 F A 0.0000
591 V A 0.0000
592 S A -0.7162
593 T A -0.6139
594 L A 0.0000
595 S A 0.0000
596 M A 0.0000
597 R A 0.0000
598 C A 0.0000
599 S A 0.0000
600 Y A -0.1468
601 L A 0.0000
602 L A 0.0000
603 V A 0.0000
604 N A 0.0000
605 K A -1.4393
606 E A -1.8762
607 Y A 0.0000
608 V A 0.0000
609 K A -2.2971
610 E A -2.0195
611 I A 0.0000
612 L A 0.0000
613 S A -1.5631
614 E A 0.0000
615 A A 0.0000
616 S A -1.9150
617 D A -2.4303
618 Q A -1.9229
619 K A -2.0510
620 S A -1.5337
621 T A -1.2607
622 G A -1.4896
623 N A -1.4522
624 T A -0.9547
625 K A -0.9855
626 L A -0.8483
627 M A 0.0000
628 S A -0.6612
629 S A 0.0000
630 C A 0.0000
631 M A 0.0000
632 D A -1.1494
633 L A 0.0000
634 L A 0.0000
635 T A -0.6884
636 A A 0.0000
637 V A 0.0000
638 S A 0.0000
639 S A -0.3339
640 F A -0.1439
641 F A 0.0000
642 P A -0.5984
643 S A -0.6469
644 L A 0.0000
645 L A 0.0000
646 S A -1.0624
647 G A -1.3497
648 L A 0.0000
649 E A 0.0000
650 E A -2.9953
651 D A -2.8349
652 I A 0.0000
653 I A -2.1517
654 E A -3.3016
655 L A 0.0000
656 L A 0.0000
657 K A -2.9923
658 E A -3.1350
659 D A -3.0391
660 N A -2.5841
661 E A -2.4568
662 L A -1.0552
663 L A 0.0000
664 K A -1.8148
665 E A -1.3010
666 G A -0.8460
667 I A 0.0000
668 A A 0.0000
669 H A -1.0255
670 V A 0.0000
671 L A 0.0000
672 S A -0.8482
673 K A -1.4126
674 A A 0.0000
675 G A 0.0000
676 G A -1.9275
677 N A -1.9251
678 I A 0.0000
679 R A -2.4792
680 E A -3.0864
681 Q A -2.7379
682 L A 0.0000
683 A A -1.4357
684 S A -1.0343
685 S A -0.5009
686 S A 0.0159
687 S A 0.0813
688 I A 0.0000
689 T A 0.3143
690 L A 0.9174
691 L A -0.1652
692 L A 0.0000
693 E A -0.8624
694 R A -2.0050
695 L A 0.0000
696 C A 0.0000
697 L A -1.7417
698 E A -2.4766
699 G A -2.2569
700 T A -1.7300
701 R A -1.8466
702 K A -2.3071
703 Q A 0.0000
704 A A 0.0000
705 K A -1.5514
706 Y A -1.0942
707 S A 0.0000
708 V A 0.0000
709 H A -0.7548
710 A A 0.0000
711 L A 0.0000
712 A A 0.0000
713 A A -1.5584
714 I A 0.0000
715 T A -1.7263
716 K A -2.8211
717 D A -2.9482
718 D A -2.8175
719 G A 0.0000
720 L A -0.2301
721 M A 0.5756
722 S A 0.3591
723 L A 0.0000
724 S A 0.4267
725 V A 0.9386
726 L A 0.0000
727 Y A 0.0000
728 K A -2.4373
729 R A -2.6399
730 L A 0.0000
731 V A 0.0000
732 D A -2.9589
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1526 G A -2.9172
1527 D A -3.4465
1528 E A -3.2441
1529 P A -2.5544
1530 K A -3.3666
1531 E A -4.0419
1532 E A -4.0741
1533 E A -3.5050
1534 P A -2.6937
1535 D A -3.4716
1536 D A -3.5771
1537 H A -2.6006
1538 N A -1.6481
1539 L A 0.0027
1540 N A -1.1122
1541 S A -2.0118
1542 K A -3.5958
1543 E A -3.8425
1544 E A -3.7799
1545 S A -2.7783
1546 D A -3.2529
1547 N A -2.9402
1548 E A -2.4174
1549 T A -0.5167
1550 L A 1.2034
1551 S A 1.6179
1552 V A 2.2438
1553 W A 0.7286
1554 K A -1.8861
1555 K A -3.3096
1556 R A -3.2017
1557 T A -1.6712
1558 A A -1.1929
1559 K A -1.6732
1560 A A -0.9360
1561 T A -0.4786
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Laboratory of Theory of Biopolymers 2018