Project name: DGKB

Status: done

Started: 2026-05-22 16:02:44
Settings
Chain sequence(s) A: MTNQEKWAHLSPSEFSQLQKYAEYSTKKLKDVLEEFHGNGVLAKYNPEGKQDILNQTIDFEGFKLFMKTFLEAELPDDFTAHLFMSFSNKFPHSSPMVKSKPALLSGGLRMNKGAITPPRTTSPANTCSPEVIHLKDIVCYLSLLERGRPEDKLEFMFRLYDTDGNGFLDSSELENIISQMMHVAEYLEWDVTELNPILHEMMEEIDYDHDGTVSLEEWIQGGMTTIPLLVLLGLENNVKDDGQHVWRLKHFNKPAYCNLCLNMLIGVGKQGLCCSFCKYTVHERCVARAPPSCIKTYVKSKRNTDVMHHYWVEGNCPTKCDKCHKTVKCYQGLTGLHCVWCQITLHNKCASHLKPECDCGPLKDHILPPTTICPVVLQTLPTSGVSVPEERQSTVKKEKSGSQQPNKVIDKNKMQRANSVTVDGQGLQVTPVPGTHPLLVFVNPKSGGKQGERIYRKFQYLLNPRQVYSLSGNGPMPGLNFFRDVPDFRVLACGGDGTVGWVLDCIEKANVGKHPPVAILPLGTGNDLARCLRWGGGYEGENLMKILKDIENSTEIMLDRWKFEVIPNDKDEKGDPVPYSIINNYFSIGVDASIAHRFHIMREKHPEKFNSRMKNKFWYFEFGTSETFSATCKKLHESVEIECDGVQIDLINISLEGIAILNIPSMHGGSNLWGESKKRRSHRRIEKKGSDKRTTVTDAKELKFASQDLSDQLLEVVGLEGAMEMGQIYTGLKSAGRRLAQCSCVVIRTSKSLPMQIDGEPWMQTPCTVSTE
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:18:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:34)
Show buried residues

Minimal score value
-4.968
Maximal score value
2.2739
Average score
-0.9666
Total score value
-747.2095

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 -0.4503
2 T A -1.4577
3 N A -2.5976
4 Q A -3.0303
5 E A -3.4432
6 K A -3.1003
7 W A -1.9340
8 A A -2.0703
9 H A -1.6294
10 L A -0.5697
11 S A -0.6699
12 P A -1.0305
13 S A -0.6239
14 E A -0.7900
15 F A 0.0000
16 S A -1.0457
17 Q A -0.9476
18 L A 0.0000
19 Q A -1.1397
20 K A -1.4825
21 Y A -0.9971
22 A A -1.3709
23 E A -1.8569
24 Y A -0.0488
25 S A -0.7889
26 T A -0.8070
27 K A -1.7555
28 K A -2.0716
29 L A 0.0000
30 K A -2.8107
31 D A -2.5711
32 V A 0.0000
33 L A -1.7732
34 E A -2.8116
35 E A -1.9545
36 F A 0.0000
37 H A -2.3112
38 G A -1.7637
39 N A -1.8555
40 G A -1.2261
41 V A 0.0635
42 L A 0.0000
43 A A -1.6928
44 K A -2.0862
45 Y A -1.1078
46 N A 0.0000
47 P A -2.0294
48 E A -2.8283
49 G A -2.6922
50 K A -3.2809
51 Q A -3.0508
52 D A -2.9922
53 I A 0.0000
54 L A -1.3800
55 N A -2.1747
56 Q A -1.2757
57 T A -0.6569
58 I A 0.0000
59 D A -1.0666
60 F A -0.8739
61 E A -1.7471
62 G A 0.0000
63 F A 0.0000
64 K A -1.7459
65 L A -0.8001
66 F A 0.0000
67 M A 0.0000
68 K A -2.0154
69 T A -1.2831
70 F A 0.0000
71 L A 0.0000
72 E A -1.7360
73 A A -1.5647
74 E A -2.6838
75 L A 0.0000
76 P A -1.9427
77 D A -3.0331
78 D A -2.6830
79 F A 0.0000
80 T A 0.0000
81 A A -0.9613
82 H A 0.0000
83 L A 0.0000
84 F A 0.0000
85 M A -0.3457
86 S A -0.7030
87 F A -0.4801
88 S A -0.8514
89 N A -1.9388
90 K A -1.1372
91 F A 0.6021
92 P A -0.3385
93 H A -1.0011
94 S A -0.5448
95 S A -0.4652
96 P A 0.2580
97 M A 1.3814
98 V A 1.3539
99 K A -1.0566
100 S A -1.5729
101 K A -2.2539
102 P A -0.8729
103 A A 0.6455
104 L A 2.2739
105 L A 2.1537
106 S A 0.5523
107 G A -0.1396
108 G A -0.3420
109 L A 0.5125
110 R A -0.9512
111 M A -0.5778
112 N A -2.0846
113 K A -2.2785
114 G A -1.0935
115 A A 0.3692
116 I A 1.8457
117 T A 0.7353
118 P A -0.3841
119 P A -1.3064
120 R A -2.0965
121 T A -1.1734
122 T A -0.6795
123 S A -0.7134
124 P A -0.7129
125 A A -0.6713
126 N A -1.2284
127 T A -0.4384
128 C A -0.0453
129 S A -0.4841
130 P A -0.8265
131 E A -1.5670
132 V A -0.3840
133 I A 0.0000
134 H A -0.8169
135 L A 0.0000
136 K A -0.8532
137 D A -0.7406
138 I A 0.0000
139 V A 0.0000
140 C A 0.0000
141 Y A 0.0189
142 L A 0.0000
143 S A -0.5187
144 L A 0.0000
145 L A -0.9610
146 E A -1.8881
147 R A -3.1015
148 G A -2.6104
149 R A -3.0434
150 P A -1.8893
151 E A -2.1965
152 D A -2.4787
153 K A 0.0000
154 L A 0.0000
155 E A -1.9048
156 F A -0.6881
157 M A 0.0000
158 F A 0.0000
159 R A -2.0842
160 L A -0.9353
161 Y A -1.0604
162 D A -1.5210
163 T A -1.7945
164 D A -2.6361
165 G A -2.2132
166 N A -2.1901
167 G A -1.1626
168 F A -0.5593
169 L A 0.0000
170 D A -1.3692
171 S A -1.4586
172 S A -1.4007
173 E A 0.0000
174 L A -1.7067
175 E A -2.6091
176 N A -2.0355
177 I A 0.0000
178 I A 0.0000
179 S A -1.2820
180 Q A -0.9467
181 M A 0.0000
182 M A -0.9369
183 H A -1.5601
184 V A 0.0000
185 A A 0.0000
186 E A -2.5764
187 Y A -1.5899
188 L A 0.0000
189 E A -2.6433
190 W A 0.0000
191 D A -1.3045
192 V A -0.8399
193 T A -0.5410
194 E A -0.6263
195 L A 0.0000
196 N A -0.9891
197 P A -0.9937
198 I A -0.7274
199 L A 0.0000
200 H A -2.3701
201 E A -3.1077
202 M A -2.1720
203 M A 0.0000
204 E A -3.5167
205 E A -3.3436
206 I A 0.0000
207 D A -2.1792
208 Y A -1.5694
209 D A -2.6481
210 H A -3.1409
211 D A -2.9117
212 G A -2.2111
213 T A -1.4698
214 V A 0.0000
215 S A -0.8222
216 L A -1.0544
217 E A -1.9175
218 E A -1.3737
219 W A 0.0000
220 I A -1.2874
221 Q A -1.2972
222 G A 0.0000
223 G A 0.0000
224 M A -0.0917
225 T A -0.1342
226 T A -0.2177
227 I A 0.3563
228 P A 0.0000
229 L A 0.0000
230 L A 0.2466
231 V A 0.0000
232 L A 0.0000
233 L A 0.0000
234 G A -0.7259
235 L A -0.9764
236 E A -1.1636
237 N A -2.1133
238 N A -1.7112
239 V A -1.2202
240 K A -2.0200
241 D A -2.6522
242 D A -1.9900
243 G A -1.5439
244 Q A -1.4922
245 H A -0.4295
246 V A 0.3067
247 W A -0.0133
248 R A -0.9629
249 L A -0.5264
250 K A -1.8342
251 H A -2.2209
252 F A -2.1272
253 N A -2.6602
254 K A -2.5954
255 P A -0.9959
256 A A 0.0000
257 Y A 0.1831
258 C A 0.0000
259 N A 0.1452
260 L A 0.3424
261 C A 0.3928
262 L A 0.6900
263 N A -0.2898
264 M A 0.3457
265 L A 0.0000
266 I A 1.6368
267 G A 0.8822
268 V A 1.2887
269 G A -0.5017
270 K A -1.2670
271 Q A -1.1350
272 G A 0.0000
273 L A -0.7508
274 C A -0.4888
275 C A 0.0000
276 S A 0.0000
277 F A -0.0908
278 C A 0.0000
279 K A -0.5026
280 Y A 0.0087
281 T A 0.0000
282 V A 0.0000
283 H A 0.0000
284 E A -1.9145
285 R A -2.6188
286 C A 0.0000
287 V A -0.9706
288 A A -1.2500
289 R A -1.9233
290 A A -0.9522
291 P A -0.7738
292 P A -1.1736
293 S A -0.7849
294 C A 0.0000
295 I A 0.0000
296 K A -1.7503
297 T A 0.0000
298 Y A 0.0000
299 V A 0.0000
300 K A -1.5491
301 S A -1.7749
302 K A -2.3504
303 R A -3.0338
304 N A -2.7145
305 T A -2.0000
306 D A -2.2781
307 V A -1.2016
308 M A -1.2296
309 H A -1.8153
310 H A -1.0099
311 Y A -0.0194
312 W A 0.2417
313 V A 0.0000
314 E A -0.7589
315 G A 0.0000
316 N A -0.8329
317 C A -0.6760
318 P A -1.2024
319 T A -1.7926
320 K A -3.4564
321 C A 0.0000
322 D A -3.2246
323 K A -2.8440
324 C A -2.1857
325 H A -3.1997
326 K A -3.3855
327 T A -2.5378
328 V A 0.0000
329 K A -1.9969
330 C A -0.7464
331 Y A 0.2519
332 Q A -0.8336
333 G A -0.5217
334 L A 0.0000
335 T A -0.7581
336 G A 0.0000
337 L A -0.3471
338 H A -0.1327
339 C A 0.0000
340 V A 0.0000
341 W A 0.0000
342 C A 0.0000
343 Q A -0.2003
344 I A -0.5456
345 T A 0.0000
346 L A 0.0000
347 H A -2.2330
348 N A -1.6606
349 K A -2.2265
350 C A -1.7759
351 A A -1.5663
352 S A -1.4532
353 H A -1.7459
354 L A -1.4119
355 K A -2.3093
356 P A -1.9794
357 E A -2.4419
358 C A 0.0000
359 D A -2.1078
360 C A 0.0000
361 G A -0.9482
362 P A -0.7756
363 L A 0.0000
364 K A -1.4678
365 D A -1.3661
366 H A 0.0000
367 I A 0.0000
368 L A 0.0000
369 P A 0.0000
370 P A 0.0000
371 T A -0.7598
372 T A -0.1768
373 I A 0.0000
374 C A 0.0000
375 P A 0.0000
376 V A 0.0402
377 V A 0.0000
378 L A 0.0000
379 Q A -0.3792
380 T A -0.2471
381 L A 0.5493
382 P A -0.0624
383 T A 0.0961
384 S A -0.0171
385 G A 0.3632
386 V A 1.8139
387 S A 1.0621
388 V A 1.2772
389 P A -0.8132
390 E A -3.0274
391 E A -3.7176
392 R A -3.8925
393 Q A -2.8579
394 S A -0.8496
395 T A -0.2773
396 V A 0.5228
397 K A -2.1288
398 K A -3.5018
399 E A -3.9465
400 K A -3.2448
401 S A -1.7347
402 G A -1.2661
403 S A -1.3509
404 Q A -2.1511
405 Q A -2.4422
406 P A -1.8842
407 N A -1.8915
408 K A -1.2903
409 V A 0.7505
410 I A 0.5349
411 D A -2.2935
412 K A -3.0890
413 N A -3.7900
414 K A -3.7684
415 M A -2.7523
416 Q A -3.6594
417 R A -3.4284
418 A A -1.9401
419 N A -1.9913
420 S A -1.0539
421 V A 0.5967
422 T A 0.0000
423 V A 1.8027
424 D A 0.3510
425 G A 0.2305
426 Q A -0.0453
427 G A 0.0000
428 L A 0.0536
429 Q A -0.5894
430 V A -0.4533
431 T A -0.3200
432 P A -0.5389
433 V A -0.0538
434 P A -0.4312
435 G A -0.9346
436 T A 0.0000
437 H A -1.4424
438 P A 0.0000
439 L A 0.0000
440 L A 0.0000
441 V A 0.0000
442 F A 0.0000
443 V A 0.0000
444 N A -1.1311
445 P A -1.9763
446 K A -2.6739
447 S A -1.8695
448 G A -2.1087
449 G A -2.3259
450 K A -3.2513
451 Q A -2.5977
452 G A 0.0000
453 E A -2.3889
454 R A -2.7303
455 I A 0.0000
456 Y A -1.0485
457 R A -1.4285
458 K A -1.3234
459 F A 0.0000
460 Q A -0.4307
461 Y A 0.0000
462 L A 0.0000
463 L A 0.0000
464 N A 0.0000
465 P A -0.3976
466 R A -0.2158
467 Q A 0.0000
468 V A 0.0000
469 Y A -0.1414
470 S A -0.6455
471 L A 0.0000
472 S A -1.0459
473 G A -1.1876
474 N A -1.5378
475 G A 0.0000
476 P A 0.0000
477 M A -0.0846
478 P A -0.1442
479 G A 0.0000
480 L A 0.0000
481 N A 0.0000
482 F A 0.0000
483 F A 0.0000
484 R A -1.9858
485 D A -2.5553
486 V A 0.0000
487 P A -2.1303
488 D A -2.7261
489 F A 0.0000
490 R A -0.8759
491 V A 0.0000
492 L A 0.0000
493 A A 0.0000
494 C A 0.0000
495 G A 0.0000
496 G A -0.4303
497 D A -0.4964
498 G A -0.6320
499 T A 0.0000
500 V A 0.0000
501 G A -0.0145
502 W A 0.4019
503 V A 0.0000
504 L A 0.0000
505 D A -1.2384
506 C A 0.0000
507 I A 0.0000
508 E A -3.4598
509 K A -3.0134
510 A A 0.0000
511 N A -2.9024
512 V A -2.5736
513 G A -2.1460
514 K A -3.1432
515 H A -2.6281
516 P A 0.0000
517 P A -0.6960
518 V A 0.0187
519 A A 0.0000
520 I A 0.0000
521 L A 0.0000
522 P A 0.0000
523 L A 0.0000
524 G A -0.7143
525 T A -0.5387
526 G A -0.8337
527 N A 0.0000
528 D A 0.0000
529 L A 0.0000
530 A A 0.0000
531 R A -1.0907
532 C A -0.6477
533 L A -0.5394
534 R A -1.7933
535 W A -1.0006
536 G A -1.1143
537 G A -1.0084
538 G A -0.8711
539 Y A 0.0000
540 E A -2.6920
541 G A -2.3589
542 E A -3.0629
543 N A -2.7359
544 L A 0.0000
545 M A -1.6528
546 K A -2.8794
547 I A -2.0614
548 L A 0.0000
549 K A -2.4186
550 D A -2.9615
551 I A 0.0000
552 E A -2.2007
553 N A -2.4645
554 S A -1.7065
555 T A -1.0996
556 E A -0.8244
557 I A 1.5189
558 M A 1.3687
559 L A 0.5420
560 D A -0.6639
561 R A -1.0669
562 W A 0.0000
563 K A -2.6001
564 F A 0.0000
565 E A -1.4932
566 V A -0.1792
567 I A -0.3538
568 P A -2.3659
569 N A -3.0772
570 D A -4.4465
571 K A -4.5101
572 D A -4.6894
573 E A -4.9680
574 K A -4.0483
575 G A -2.5588
576 D A -1.7207
577 P A -0.6771
578 V A 0.1447
579 P A 0.0716
580 Y A 0.1865
581 S A -0.5307
582 I A -0.8815
583 I A 0.0000
584 N A 0.0000
585 N A 0.0000
586 Y A 0.0000
587 F A 0.0000
588 S A 0.0000
589 I A 0.0000
590 G A 0.0000
591 V A 0.0000
592 D A 0.0000
593 A A 0.0000
594 S A 0.0000
595 I A 0.0000
596 A A 0.0000
597 H A -0.6656
598 R A -0.6164
599 F A 0.0000
600 H A -1.6773
601 I A -1.1944
602 M A -2.0469
603 R A -3.9937
604 E A -3.8099
605 K A -3.5639
606 H A -3.4677
607 P A -3.5073
608 E A -3.6600
609 K A -3.3009
610 F A 0.0000
611 N A -3.0929
612 S A -1.5040
613 R A -0.5762
614 M A 0.4679
615 K A -0.2212
616 N A -0.4886
617 K A 0.4912
618 F A 1.4700
619 W A 0.5141
620 Y A 0.9279
621 F A 1.7201
622 E A 0.2570
623 F A 0.0000
624 G A 0.7404
625 T A 0.6098
626 S A 0.4214
627 E A 0.0000
628 T A 0.9507
629 F A 1.8798
630 S A 0.4313
631 A A -0.2386
632 T A -0.6166
633 C A 0.0000
634 K A -3.1545
635 K A -3.4312
636 L A 0.0000
637 H A -2.2072
638 E A -2.5746
639 S A -2.0657
640 V A 0.0000
641 E A -2.6503
642 I A 0.0000
643 E A -1.5234
644 C A 0.0000
645 D A -0.9764
646 G A -0.6337
647 V A -0.1579
648 Q A -1.6226
649 I A -1.3096
650 D A -1.7079
651 L A 0.0000
652 I A 0.6074
653 N A -0.5658
654 I A -1.0332
655 S A -1.5815
656 L A 0.0000
657 E A -2.1234
658 G A 0.0000
659 I A 0.0000
660 A A 0.0000
661 I A 0.0000
662 L A 0.0000
663 N A 0.0000
664 I A 0.0000
665 P A -0.7619
666 S A 0.0000
667 M A 0.0000
668 H A -0.5173
669 G A -0.6913
670 G A -0.7659
671 S A -0.5501
672 N A -0.9112
673 L A 0.0000
674 W A 0.0000
675 G A 0.0000
676 E A -2.7451
677 S A -2.6402
678 K A -3.8226
679 K A -4.0943
680 R A -4.1801
681 R A -3.8610
682 S A -2.9727
683 H A -3.1225
684 R A -3.5317
685 R A -2.7924
686 I A -1.1559
687 E A -3.0694
688 K A -3.1734
689 K A -3.1207
690 G A -2.7849
691 S A -2.8865
692 D A -3.6418
693 K A -3.7525
694 R A -3.4687
695 T A -1.8840
696 T A -0.8105
697 V A -0.6496
698 T A -1.1948
699 D A -2.3803
700 A A -2.1107
701 K A -2.6981
702 E A -2.0516
703 L A 0.0000
704 K A -3.0057
705 F A -2.1417
706 A A -1.3546
707 S A -1.4784
708 Q A -1.1346
709 D A -1.4858
710 L A 0.0000
711 S A -0.1850
712 D A -1.5522
713 Q A -1.9747
714 L A 0.0000
715 L A 0.0000
716 E A 0.0000
717 V A 0.0000
718 V A 0.0000
719 G A 0.0000
720 L A 0.0000
721 E A -2.4031
722 G A 0.0000
723 A A 0.0000
724 M A 0.7587
725 E A 0.0000
726 M A 0.0000
727 G A 0.3326
728 Q A -0.2221
729 I A 0.0000
730 Y A 0.0235
731 T A -0.0428
732 G A -0.1733
733 L A 0.7126
734 K A -0.3878
735 S A -0.9122
736 A A -0.9809
737 G A 0.0000
738 R A -1.7658
739 R A -1.4504
740 L A 0.0000
741 A A 0.0000
742 Q A 0.0000
743 C A 0.0000
744 S A -1.2056
745 C A -1.0068
746 V A 0.0000
747 V A -1.0535
748 I A 0.0000
749 R A -2.4403
750 T A 0.0000
751 S A -1.6129
752 K A -1.3081
753 S A -0.5569
754 L A 0.0000
755 P A 0.0000
756 M A 0.0000
757 Q A 0.0000
758 I A 0.0000
759 D A -0.6835
760 G A -1.1183
761 E A -1.1436
762 P A 0.0000
763 W A 0.0000
764 M A -0.1253
765 Q A 0.0000
766 T A -1.8016
767 P A -1.6264
768 C A 0.0000
769 T A -1.0095
770 V A 0.0000
771 S A -1.1522
772 T A 0.0000
773 E A -2.6654
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Laboratory of Theory of Biopolymers 2018