Project name: 403-4s3q-complex with malt

Status: done

Started: 2026-05-19 09:11:38
Settings
Chain sequence(s) A: ESKRLDNAALAAGISPNYINAHGKPQSISAETKRRLLDAMHQTPVPNVMVYTSGKKMPMVVEGSGEYSWLLTTEEGTQYKGHVTGGKAFNLPTKLPEGYHTLTLTQDDQRAHCRVIVAPKRCYEPQALLNKQKLWGACVQLYTLRSEKNWGIGDFGDLKAMLVDVAKRGGSFIGLNPIHALYPANPESASPYSPSSRRWLNVIYIDVNAVEDFHLSEEAQAWWQLPTTQQTLQQARDADWVDYSTVTALKMTALRMAWKGFAQRDDEQMAAFRQFVAEQGDSLFWQAAFDALHAQQVKEDEMRWGWPAWPEMYQNVDSPEVRQFCEEHRDDVDFYLWLQWLAYSQFAACWEISQGYEMPIGLYRDLAVGVAEGGAETWCDRELYCLKASVGAPPDILGPLGQNWGLPPMDPHIITARAYEPFIELLRANMQNCGALRIDHVMSMLRLWWIPYGETADQGAYVHYPVDDLLSILALESKRHRCMVIGEDLGTVPVEIVGKLRSSGVYSYKVLYFENDHEKTFRAPKAYPEQSMAVAATHDLPTLRGYWECGDLTLGKTLGLYPDEVVLRGLYQDRELAKQGLLDALHKYGCLPKRAGHKASLMSMTPTLNRGLQRYIADSNSALLGLQPEDWLDMAEPVNIPGTSYQYKNWRRKLSATLESMFADDGVNKLLKDLDRRRRSAH
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                                          (00:13:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:34)
Show buried residues

Minimal score value
-4.4232
Maximal score value
2.4602
Average score
-0.7995
Total score value
-545.2737

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
2 E A -3.0723
3 S A -2.7740
4 K A -3.6024
5 R A -3.4893
6 L A -2.7707
7 D A -2.6012
8 N A -2.0980
9 A A -1.2420
10 A A 0.0000
11 L A 0.6950
12 A A 0.2824
13 A A 0.1101
14 G A 0.1803
15 I A 0.0000
16 S A -0.3224
17 P A -0.7323
18 N A -1.3339
19 Y A 0.0000
20 I A 0.3998
21 N A -0.6993
22 A A 0.1931
23 H A -1.2224
24 G A -1.1276
25 K A -2.0272
26 P A -1.1914
27 Q A -1.3280
28 S A -1.0707
29 I A 0.0000
30 S A -1.6139
31 A A -2.2819
32 E A -3.0663
33 T A 0.0000
34 K A 0.0000
35 R A -3.9349
36 R A -3.7985
37 L A 0.0000
38 L A -2.1662
39 D A -3.3079
40 A A 0.0000
41 M A 0.0000
42 H A -1.6486
43 Q A -1.7905
52 T A -0.8571
53 P A -1.2908
54 V A 0.0000
55 P A -0.6033
56 N A -1.1900
57 V A -0.4945
58 M A 0.1093
59 V A -0.0187
60 Y A 0.0000
61 T A -1.3884
62 S A -1.8716
63 G A -2.3529
64 K A -3.0689
65 K A -3.1825
66 M A 0.0000
67 P A -0.7293
68 M A 0.0000
69 V A 0.7036
70 V A 0.0000
71 E A -2.2989
72 G A -2.1019
73 S A -1.7148
74 G A -1.6998
75 E A -2.6276
76 Y A 0.0000
77 S A -1.6838
78 W A 0.0000
79 L A -0.8130
80 L A 0.0000
81 T A -1.2374
82 T A 0.0000
83 E A -2.2462
84 E A -2.7012
85 G A -1.9381
86 T A -1.4234
87 Q A -1.6497
88 Y A -0.9657
89 K A -1.9489
90 G A -1.3065
91 H A -1.7407
92 V A 0.0000
93 T A -2.0314
94 G A -2.0511
95 G A -2.0524
96 K A -1.8465
97 A A -0.5418
98 F A -0.5008
99 N A -1.3509
100 L A 0.0000
101 P A -1.1899
102 T A -1.8503
103 K A -2.4751
104 L A 0.0000
105 P A -1.2761
106 E A -1.1727
107 G A 0.0000
108 Y A -0.6234
109 H A 0.0000
110 T A -0.5858
111 L A 0.0000
112 T A 0.0000
113 L A 0.0000
114 T A -2.5517
115 Q A -2.9254
116 D A -3.6371
117 D A -3.7393
118 Q A -3.5441
119 R A -3.4305
120 A A -1.8596
121 H A -1.7400
122 C A 0.0000
123 R A -0.7246
124 V A 0.0000
125 I A 0.0000
126 V A 0.0000
127 A A 0.0000
128 P A -1.4329
129 K A -2.0003
130 R A -1.7434
131 C A 0.0000
132 Y A -1.4258
133 E A -0.6853
134 P A 0.0000
135 Q A -1.3860
136 A A -1.2791
137 L A 0.0000
138 L A -0.3927
139 N A -1.9474
140 K A -2.8232
141 Q A -2.3648
142 K A -2.0371
143 L A 0.0000
144 W A 0.0000
145 G A 0.0000
146 A A 0.0000
147 C A 0.0664
148 V A 0.0000
149 Q A 0.0000
150 L A 0.0000
151 Y A 0.0000
152 T A 0.0000
153 L A 0.0000
154 R A -1.4157
155 S A 0.0000
156 E A -2.4661
157 K A -1.6024
158 N A 0.0000
159 W A 0.0000
160 G A 0.0000
161 I A 0.0000
162 G A 0.0000
163 D A 0.0000
164 F A 0.0000
165 G A -0.4716
166 D A 0.0000
167 L A 0.0000
168 K A -0.7601
169 A A -0.3649
170 M A 0.0000
171 L A 0.0000
172 V A -0.1574
173 D A -1.0423
174 V A 0.0000
175 A A -1.0282
176 K A -1.7831
177 R A -1.6964
178 G A -1.6207
179 G A 0.0000
180 S A 0.0000
181 F A 0.0000
182 I A 0.0000
183 G A 0.0000
184 L A 0.0000
185 N A 0.0000
186 P A 0.0000
187 I A 0.0000
188 H A 0.0000
189 A A 0.0000
190 L A 0.0000
191 Y A 0.0000
192 P A -0.3266
193 A A -0.7598
194 N A -0.7705
195 P A -1.0116
196 E A -1.7040
197 S A -0.8422
198 A A 0.0000
199 S A -0.2780
200 P A 0.0000
201 Y A 0.2221
202 S A -0.0399
203 P A 0.0000
204 S A 0.0000
205 S A 0.0000
206 R A 0.0000
207 R A -0.4870
208 W A 0.0558
209 L A 0.0000
210 N A -0.0454
211 V A 0.0000
212 I A 0.0000
213 Y A 0.0000
214 I A 0.0000
215 D A 0.0000
216 V A 0.0000
217 N A -0.9721
218 A A -0.7931
219 V A 0.0000
220 E A -1.8340
221 D A 0.0000
222 F A 0.0000
223 H A -1.6217
224 L A -0.2915
225 S A -1.7591
226 E A -2.6769
227 E A -2.8197
228 A A 0.0000
229 Q A -2.0877
230 A A -1.5022
231 W A -0.8935
232 W A -1.0203
233 Q A -1.0644
234 L A -0.2542
235 P A -0.6585
236 T A -0.7416
237 T A 0.0000
238 Q A -1.6703
239 Q A -2.1982
240 T A -1.6178
241 L A 0.0000
242 Q A -2.9416
243 Q A -3.1345
244 A A 0.0000
245 R A -2.7696
246 D A -3.0592
247 A A -2.3125
248 D A -2.3819
249 W A -1.2897
250 V A 0.0000
251 D A -1.3946
252 Y A 0.0000
253 S A -0.7743
254 T A -0.5851
255 V A 0.0000
256 T A 0.0000
257 A A 0.0472
258 L A 0.0000
259 K A 0.0000
260 M A -0.0322
261 T A -0.0942
262 A A 0.0000
263 L A 0.0000
264 R A -1.0154
265 M A -1.3164
266 A A 0.0000
267 W A 0.0000
268 K A -2.5666
269 G A -1.9057
270 F A 0.0000
271 A A -1.7765
272 Q A -2.2903
273 R A -2.6142
274 D A -3.1182
275 D A -3.0671
276 E A -3.0174
277 Q A -2.3528
278 M A -2.2147
279 A A -2.0051
280 A A -1.4519
281 F A 0.0000
282 R A -1.9534
283 Q A -2.1174
284 F A 0.0000
285 V A -1.3058
286 A A -1.7366
287 E A -2.5880
288 Q A -1.6551
289 G A -1.6268
290 D A -1.9324
291 S A -0.8867
292 L A 0.0000
293 F A -0.1513
294 W A -0.0766
295 Q A 0.0000
296 A A 0.0000
297 A A 0.0000
298 F A 0.0000
299 D A 0.0000
300 A A 0.0000
301 L A 0.0000
302 H A 0.0000
303 A A -0.9899
304 Q A -1.5750
305 Q A 0.0000
306 V A -2.2877
307 K A -3.2679
308 E A -3.4661
309 D A -2.9825
310 E A -2.5642
311 M A -0.5053
312 R A -0.8459
313 W A 0.2747
314 G A 0.0000
315 W A 0.0000
316 P A -0.4154
317 A A -0.0770
318 W A 0.0000
319 P A -0.9439
320 E A -1.9389
321 M A -1.0590
322 Y A -1.2368
323 Q A -1.4920
324 N A -2.3931
325 V A -1.7404
326 D A -2.7248
327 S A -2.2742
328 P A -2.0405
329 E A -2.3964
330 V A 0.0000
331 R A -3.8677
332 Q A -3.6488
333 F A 0.0000
334 C A -3.2109
335 E A -4.4232
336 E A -4.1827
337 H A -3.4004
338 R A -4.0299
339 D A -3.6424
340 D A -2.2218
341 V A 0.0000
342 D A -1.4953
343 F A 0.0000
344 Y A 0.0000
345 L A 0.0000
346 W A 0.0000
347 L A 0.0000
348 Q A 0.0000
349 W A 0.0000
350 L A 0.0000
351 A A 0.0000
352 Y A 0.3474
353 S A 0.1216
354 Q A -0.2540
355 F A 0.0000
356 A A -0.3873
357 A A -0.6083
358 C A 0.0000
359 W A -0.9946
360 E A -1.9531
361 I A -0.6835
362 S A 0.0000
363 Q A -1.5695
364 G A -1.0647
365 Y A -0.6402
366 E A -1.8555
367 M A 0.0000
368 P A -0.7975
369 I A 0.0000
370 G A 0.0000
371 L A 0.0000
372 Y A 0.0000
373 R A 0.0000
374 D A 0.0000
375 L A 0.0000
376 A A 0.0000
377 V A 0.1775
378 G A 0.0570
379 V A 0.0000
380 A A -0.1887
381 E A -0.6519
382 G A 0.0000
383 G A 0.0000
384 A A 0.0000
385 E A 0.0000
386 T A 0.0000
387 W A 0.0000
388 C A -0.9008
389 D A -1.0457
390 R A -1.7141
391 E A -2.2949
392 L A 0.0000
393 Y A 0.0000
394 C A 0.0000
395 L A -0.7236
396 K A -1.7679
397 A A 0.0000
398 S A 0.0000
399 V A 0.0000
400 G A 0.0000
401 A A -0.6848
402 P A -0.6173
403 P A 0.1284
404 D A 0.6855
405 I A 2.2172
406 L A 2.4602
407 G A 1.1831
408 P A 0.7303
409 L A 0.9319
410 G A -0.3436
411 Q A -1.6361
412 N A -1.5706
413 W A -0.6391
414 G A -0.5523
415 L A 0.0000
416 P A 0.0000
417 P A 0.0000
418 M A -0.1697
419 D A 0.0000
420 P A 0.0000
421 H A -0.6819
422 I A -0.7065
423 I A 0.0000
424 T A -0.4804
425 A A -0.4833
426 R A -0.8381
427 A A -0.6629
428 Y A 0.0000
429 E A -1.3413
430 P A 0.0000
431 F A 0.0000
432 I A 0.0000
433 E A -1.8292
434 L A 0.0000
435 L A 0.0000
436 R A -1.3983
437 A A -0.9016
438 N A 0.0000
439 M A 0.0000
440 Q A -1.0898
441 N A -1.0196
442 C A 0.0000
443 G A 0.0000
444 A A 0.0000
445 L A 0.0000
446 R A 0.0000
447 I A 0.0000
448 D A 0.0000
449 H A -0.3557
450 V A 0.0000
451 M A 0.1513
452 S A -0.0938
453 M A 0.0000
454 L A -0.1891
455 R A -0.2897
456 L A -0.0052
457 W A 0.0000
458 W A 0.0000
459 I A 0.0000
460 P A 0.0000
461 Y A -0.1724
462 G A -0.6708
463 E A -1.1726
464 T A -1.1382
465 A A 0.0000
466 D A -1.9773
467 Q A -1.6322
468 G A 0.0000
469 A A 0.0000
470 Y A -0.1930
471 V A 0.0000
472 H A -0.2663
473 Y A 0.0000
474 P A -0.7251
475 V A -0.9195
476 D A -1.9498
477 D A -1.0825
478 L A 0.0000
479 L A 0.0000
480 S A -1.0334
481 I A 0.0000
482 L A 0.0000
483 A A 0.0000
484 L A 0.0000
485 E A 0.0000
486 S A 0.0000
487 K A -2.3725
488 R A -2.2627
489 H A -2.1414
490 R A -2.6557
491 C A 0.0000
492 M A 0.0000
493 V A 0.0000
494 I A 0.0000
495 G A 0.0000
496 E A 0.0000
497 D A -0.0358
498 L A 0.4396
499 G A -0.0095
500 T A 0.2312
501 V A 0.5185
502 P A 0.4442
503 V A 0.9753
504 E A -1.0416
505 I A 0.0000
506 V A 0.0761
507 G A -0.8599
508 K A -1.6977
509 L A 0.0000
510 R A -1.3411
511 S A -1.3093
512 S A 0.0000
513 G A 0.0000
514 V A 0.0000
515 Y A 0.0000
516 S A -0.4173
517 Y A 0.0000
518 K A 0.0032
519 V A 0.0000
520 L A 0.0000
521 Y A 0.0000
522 F A 1.3033
523 E A -0.2152
524 N A -1.5724
525 D A -2.7516
526 H A -2.7441
527 E A -2.8017
528 K A -2.2162
529 T A -1.9143
530 F A 0.0000
531 R A -1.6393
532 A A -1.3615
533 P A 0.0000
534 K A -2.3589
535 A A -1.3889
536 Y A 0.0000
537 P A -1.3271
538 E A -2.4734
539 Q A -1.4254
540 S A 0.0000
541 M A 0.0000
542 A A 0.0000
543 V A 0.0000
544 A A 0.0000
545 A A 0.0000
546 T A -0.2558
547 H A -0.4735
548 D A -0.8449
549 L A -0.2577
550 P A 0.0000
551 T A 0.0000
552 L A 0.0000
553 R A -1.1853
554 G A 0.0000
555 Y A 0.0000
556 W A 0.0000
557 E A -1.9489
558 C A 0.0000
559 G A -1.2523
560 D A -0.9800
561 L A 0.0000
562 T A -0.6850
563 L A -0.4405
564 G A 0.0000
565 K A -1.9762
566 T A -0.7502
567 L A -0.4006
568 G A -0.8776
569 L A -0.4938
570 Y A -0.7595
571 P A -1.2133
572 D A -1.7410
573 E A -1.7852
574 V A 0.6988
575 V A 0.9737
576 L A 0.0000
577 R A -1.6891
578 G A -1.0026
579 L A -0.3598
580 Y A -1.0185
581 Q A -1.9196
582 D A -2.0901
583 R A -1.3648
584 E A -1.4408
585 L A -0.5183
586 A A 0.0000
587 K A 0.0000
588 Q A -1.1774
589 G A -1.1403
590 L A 0.0000
591 L A 0.0000
592 D A -2.0605
593 A A 0.0000
594 L A 0.0000
595 H A -1.8778
596 K A -2.0555
597 Y A -1.1933
598 G A -1.1296
599 C A 0.0000
600 L A -1.1190
601 P A -1.5806
602 K A -2.8405
603 R A -2.8443
604 A A -1.9666
605 G A -1.6321
606 H A -2.3347
607 K A -1.7786
608 A A 0.0000
609 S A -0.2957
610 L A 0.8853
611 M A 0.0782
612 S A -0.1811
613 M A 0.0000
614 T A -0.4155
615 P A -0.5937
616 T A -0.3312
617 L A 0.0000
618 N A 0.0000
619 R A -0.7870
620 G A 0.0000
621 L A 0.0000
622 Q A 0.0000
623 R A -0.7861
624 Y A 0.0000
625 I A 0.0000
626 A A 0.0000
627 D A -1.5271
628 S A 0.0000
629 N A -2.0323
630 S A 0.0000
631 A A -1.0889
632 L A 0.0000
633 L A 0.0000
634 G A 0.0000
635 L A 0.0000
636 Q A -0.1388
637 P A 0.0000
638 E A 0.0000
639 D A 0.0000
640 W A 0.0000
641 L A -0.3346
642 D A -0.9435
643 M A 0.0000
644 A A -1.2007
645 E A -1.5239
646 P A -1.0447
647 V A 0.0000
648 N A 0.0000
649 I A 0.0000
650 P A -0.7707
651 G A -0.8400
652 T A -0.3500
653 S A -0.1393
654 Y A 0.6900
655 Q A -0.2017
656 Y A -0.5261
657 K A -1.4576
658 N A 0.0000
659 W A 0.0000
660 R A -0.9483
661 R A 0.0000
662 K A 0.0000
663 L A 0.0000
664 S A -0.6333
665 A A -0.5516
666 T A -1.0233
667 L A 0.0000
668 E A -1.9966
669 S A -1.3161
670 M A 0.0000
671 F A 0.0000
672 A A -1.4059
673 D A -2.5773
674 D A -3.0778
675 G A -2.4850
676 V A 0.0000
677 N A -2.6273
678 K A -3.2998
679 L A 0.0000
680 L A 0.0000
681 K A -3.1549
682 D A -2.4046
683 L A 0.0000
684 D A 0.0000
685 R A -3.2801
686 R A -2.4042
687 R A 0.0000
688 R A -3.0751
689 S A -2.1318
690 A A -2.0070
691 H A -2.1327
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Laboratory of Theory of Biopolymers 2018