Project name: ros_rep_wt [mutate: AR4A, FR5A, SQ6A, FR9A, IT284A, YR411A, YR439A, LR440A, VK441A, YM459A, VI647A, YR705A, VK793A, VR808A] [mutate: RS4A, RQ439A] [mutate: QR439A, RM440A] [mutate: TQ285A, TR284A, FR286A, YR492A, IQ647A, VK814A, TN816A, SD817A, YE818A] [mutate: RI284A, RY492A] [mutate: IR284A, QE285A] [mutate: ES285A] [mutate: NT816A, DS817A, EY818A]

Status: done

Started: 2026-04-15 07:08:30
Settings
Chain sequence(s) A: DELSRQPPRYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDRSRDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSRGANGCSDRGCDNGTLAMAWGSGTAEFPRMKTPEQAIQAEVLKHKGSVMAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQQLNASSNAQVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPRYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETKWTTTLTRRDLSNWDRAAQDWKINDEPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues NT816A,DS817A,EY818A
Energy difference between WT (input) and mutated protein (by FoldX) 0.592986 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:02:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:18)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:39)
Show buried residues

Minimal score value
-3.6264
Maximal score value
0.7348
Average score
-0.6158
Total score value
-517.861

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 D A -2.4320
2 E A -2.4519
3 L A -1.1336
4 S A -1.3363
5 R A -2.0400
6 Q A 0.0000
7 P A -0.8141
8 P A -0.8805
9 R A -0.6124
10 Y A -0.5235
11 P A 0.0000
12 S A 0.0000
13 P A -0.2012
14 W A -0.2612
15 A A 0.0000
16 N A -1.7217
17 G A 0.0000
18 Q A -2.0205
19 G A -2.1076
20 E A -2.6373
21 W A 0.0000
22 A A -2.5068
23 E A -3.0776
24 A A 0.0000
25 Y A -1.9513
26 Q A -2.4442
27 R A -2.3423
28 A A 0.0000
29 V A -0.9633
30 A A -0.9110
31 I A 0.0000
32 V A 0.0000
33 S A -0.9446
34 Q A -1.5582
35 M A 0.0000
36 T A -0.9300
37 L A 0.0000
38 D A -0.4066
39 E A -0.7613
40 K A 0.0000
41 V A 0.0000
42 N A -0.4015
43 L A 0.0000
44 T A 0.0000
45 T A 0.0000
46 G A 0.0000
47 T A 0.0000
48 G A 0.0000
49 W A -0.6309
50 E A -0.3681
51 L A 0.0000
52 E A -0.3794
53 K A -0.4785
54 C A 0.0000
55 V A -0.0613
56 G A 0.0000
57 Q A -0.3070
58 T A 0.0000
59 G A -0.4003
60 G A -0.8706
61 V A 0.0000
62 P A -1.6279
63 R A -2.3120
64 L A -1.4745
65 N A -1.7900
66 I A -1.0962
67 G A -0.8671
68 G A -0.4478
69 M A 0.0000
70 C A 0.0000
71 L A 0.0000
72 Q A 0.0000
73 D A 0.0000
74 S A 0.0000
75 P A 0.0000
76 L A 0.0000
77 G A 0.0000
78 I A 0.0000
79 R A -0.7358
80 D A -0.9436
81 S A 0.0000
82 D A -0.6611
83 Y A -0.0352
84 N A 0.0000
85 S A 0.0000
86 A A 0.0000
87 F A 0.0000
88 P A 0.0000
89 A A 0.0000
90 G A 0.0000
91 V A 0.0000
92 N A 0.0000
93 V A 0.0000
94 A A 0.0000
95 A A 0.0000
96 T A 0.0000
97 W A 0.0000
98 D A -1.2816
99 K A -1.7607
100 N A -1.6554
101 L A -0.7284
102 A A 0.0000
103 Y A -0.7760
104 L A 0.1470
105 R A 0.0000
106 G A 0.0000
107 Q A -0.8751
108 A A -0.5035
109 M A 0.0000
110 G A 0.0000
111 Q A -1.4263
112 E A 0.0000
113 F A 0.0000
114 S A -0.6269
115 D A -1.3373
116 K A 0.0000
117 G A 0.0000
118 I A 0.0000
119 D A 0.0000
120 V A 0.0000
121 Q A 0.0000
122 L A 0.0000
123 G A 0.0000
124 P A 0.0000
125 A A 0.0000
126 A A 0.0000
127 G A -0.0997
128 P A 0.0000
129 L A 0.0000
130 G A -0.1216
131 R A 0.0000
132 S A 0.0000
133 P A 0.0000
134 D A 0.0000
135 G A 0.0000
136 G A 0.0000
137 R A 0.0000
138 N A -0.1959
139 W A 0.0000
140 E A 0.0000
141 G A 0.0000
142 F A 0.0000
143 S A 0.0000
144 P A 0.0000
145 D A 0.0000
146 P A 0.0000
147 A A 0.0000
148 L A 0.0000
149 T A 0.0000
150 G A 0.0000
151 V A -0.0928
152 L A 0.0000
153 F A 0.0000
154 A A -0.6657
155 E A -0.9952
156 T A 0.0000
157 I A 0.0000
158 K A -1.5077
159 G A 0.0000
160 I A 0.0000
161 Q A -1.4641
162 D A -2.2554
163 A A -1.1214
164 G A 0.0000
165 V A 0.0000
166 V A 0.0000
167 A A 0.0000
168 T A 0.0000
169 A A 0.0000
170 K A 0.0000
171 H A 0.0000
172 Y A 0.0000
173 I A 0.0000
174 L A 0.0000
175 N A 0.0000
176 E A 0.0000
177 Q A 0.0000
178 E A 0.0000
179 H A -0.5580
180 F A 0.0000
181 R A 0.0000
182 Q A -0.1525
183 V A -0.0032
184 A A -0.1583
185 E A -0.1468
186 A A 0.0000
187 A A -0.4610
188 G A -0.4390
189 Y A -0.1353
190 G A -0.5840
191 F A -0.8435
192 N A -1.6161
193 I A 0.0000
194 S A -1.0432
195 D A -0.9324
196 T A 0.0000
197 I A 0.0000
198 S A 0.0000
199 S A 0.0000
200 N A 0.0000
201 V A 0.0000
202 D A -1.5373
203 D A -1.4268
204 K A -1.5884
205 T A 0.0000
206 I A 0.0000
207 H A 0.0000
208 E A -0.5213
209 M A 0.0000
210 Y A 0.0000
211 L A 0.0000
212 W A 0.0000
213 P A 0.0000
214 F A 0.0000
215 A A 0.0000
216 D A -0.6825
217 A A 0.0000
218 V A 0.0000
219 R A -1.5472
220 A A -1.0178
221 G A -1.1489
222 V A 0.0000
223 G A 0.0000
224 A A 0.0000
225 I A 0.0000
226 M A 0.0000
227 C A 0.0000
228 S A 0.0000
229 Y A -0.0427
230 N A 0.0000
231 Q A 0.0000
232 I A 0.0000
233 N A 0.0000
234 N A -0.7804
235 S A -0.6007
236 Y A -0.2415
237 G A 0.0000
238 C A 0.0000
239 Q A -0.4198
240 N A 0.0000
241 S A 0.0000
242 Y A -0.1633
243 T A 0.0000
244 L A 0.0000
245 N A 0.0000
246 K A -0.2003
247 L A 0.0000
248 L A 0.0000
249 K A 0.0000
250 A A -0.0690
251 E A 0.0000
252 L A 0.0000
253 G A -0.5936
254 F A 0.0000
255 Q A 0.0000
256 G A 0.0000
257 F A 0.0000
258 V A 0.0000
259 M A 0.0000
260 S A 0.0000
261 D A -0.1589
262 W A -0.2288
263 G A -1.0453
264 A A 0.0000
265 H A 0.0000
266 H A -1.1045
267 S A -0.5417
268 G A -0.0989
269 V A 0.1628
270 G A -0.3102
271 S A 0.0000
272 A A 0.0000
273 L A 0.0000
274 A A 0.0000
275 G A 0.0000
276 L A 0.0000
277 D A 0.0000
278 M A 0.0000
279 S A 0.0000
280 M A 0.0000
281 P A 0.0000
282 G A 0.0000
283 D A 0.0000
284 R A -2.2017
285 S A -2.0783
286 R A -2.8429
287 D A -2.1097
288 S A -1.5224
289 A A -0.9600
290 T A -0.9314
291 S A 0.0000
292 F A -0.3350
293 W A 0.0000
294 G A 0.0000
295 T A -0.1306
296 N A -0.4287
297 L A 0.0000
298 T A 0.0000
299 I A 0.0000
300 A A 0.0000
301 V A 0.0000
302 L A -0.6862
303 N A -1.0493
304 G A -0.8688
305 T A -0.5903
306 V A 0.0000
307 P A -0.6883
308 Q A -1.0283
309 W A 0.0000
310 R A 0.0000
311 V A 0.0000
312 D A 0.0000
313 D A 0.0000
314 M A 0.0000
315 A A 0.0000
316 V A 0.0000
317 R A 0.0000
318 I A 0.0000
319 M A 0.0000
320 A A 0.0000
321 A A 0.0000
322 Y A 0.0000
323 Y A -1.2180
324 K A -1.3682
325 V A -0.6326
326 G A -0.7549
327 R A 0.0000
328 D A -1.5504
329 R A -1.7233
330 L A -0.1348
331 Y A -0.5910
332 Q A -1.2825
333 P A -0.9027
334 P A 0.0000
335 N A 0.0000
336 F A 0.0000
337 S A 0.0000
338 S A 0.0000
339 W A -0.1724
340 T A -1.1436
341 R A -2.0209
342 D A -2.9160
343 E A -3.0103
344 Y A -1.4735
345 G A -1.1321
346 F A -0.4192
347 K A -1.2235
348 Y A -0.4446
349 F A 0.0000
350 Y A 0.5647
351 P A -0.3711
352 Q A -0.9663
353 E A -1.0367
354 G A -1.1252
355 P A -0.7271
356 Y A -0.0135
357 E A -1.7879
358 K A -2.2011
359 V A 0.0000
360 N A 0.0000
361 H A -0.9035
362 F A 0.0604
363 V A 0.0720
364 N A -1.2580
365 V A 0.0000
366 Q A -1.5942
367 R A -2.9031
368 N A -2.3477
369 H A 0.0000
370 S A -1.9107
371 E A -2.7853
372 V A -1.3310
373 I A 0.0000
374 R A -2.0145
375 K A -2.0066
376 L A 0.0000
377 G A 0.0000
378 A A 0.0000
379 D A 0.0000
380 S A 0.0000
381 T A 0.0000
382 V A 0.0000
383 L A 0.0000
384 L A 0.0000
385 K A -1.0048
386 N A -1.3913
387 N A -2.1944
388 N A -2.0539
389 A A -1.2358
390 L A 0.0000
391 P A -0.6844
392 L A 0.0000
393 T A -0.7043
394 G A 0.0000
395 K A -2.8171
396 E A -2.4416
397 R A -3.1940
398 K A -1.9970
399 V A 0.0000
400 A A 0.0000
401 I A 0.0000
402 L A 0.0000
403 G A 0.0000
404 E A -0.9092
405 D A 0.0000
406 A A 0.0000
407 G A 0.0000
408 S A -0.9287
409 N A -1.2521
410 S A -1.3481
411 R A -2.2815
412 G A -1.7006
413 A A -1.3992
414 N A -1.7190
415 G A -1.6679
416 C A 0.0000
417 S A -0.6388
418 D A -0.8092
419 R A 0.0000
420 G A -0.1940
421 C A -0.6036
422 D A 0.0000
423 N A -0.7751
424 G A 0.0000
425 T A 0.0000
426 L A 0.0000
427 A A 0.0000
428 M A 0.0000
429 A A 0.0000
430 W A 0.0000
431 G A 0.0000
432 S A -0.2233
433 G A 0.0000
434 T A 0.0000
435 A A 0.0000
436 E A -0.9005
437 F A 0.0000
438 P A -0.6820
439 R A -1.1666
440 M A -0.7678
441 K A -0.8633
442 T A 0.0000
443 P A 0.0000
444 E A -0.7940
445 Q A -1.1773
446 A A 0.0000
447 I A 0.0000
448 Q A -0.2911
449 A A -0.4194
450 E A 0.0000
451 V A 0.0000
452 L A -0.2697
453 K A -1.9033
454 H A -2.5392
455 K A -2.6610
456 G A -2.1922
457 S A -0.8419
458 V A 0.0812
459 M A 0.7348
460 A A -0.0717
461 I A 0.0000
462 T A -0.8396
463 D A -1.3731
464 N A 0.0000
465 W A 0.3921
466 A A -0.2527
467 L A -0.4223
468 S A -0.7072
469 Q A -1.4161
470 V A 0.0000
471 E A -2.1476
472 T A -1.6664
473 L A 0.0000
474 A A 0.0000
475 K A -3.0235
476 Q A -2.4840
477 A A -1.8103
478 S A -1.8041
479 V A 0.0000
480 S A 0.0000
481 L A 0.0000
482 V A 0.0000
483 F A 0.0000
484 V A 0.0000
485 N A 0.0000
486 S A 0.0000
487 D A 0.0000
488 A A 0.0000
489 G A 0.0000
490 E A 0.0000
491 G A 0.0000
492 Y A 0.5690
493 I A 0.2714
494 S A -0.5282
495 V A -0.9736
496 D A -2.1938
497 G A -1.6504
498 N A 0.0000
499 E A -0.8668
500 G A 0.0000
501 D A 0.0000
502 R A 0.0000
503 N A -2.2519
504 N A -1.7303
505 L A 0.0000
506 T A -0.6498
507 L A 0.0000
508 W A 0.0000
509 K A -0.8983
510 N A -0.7047
511 G A 0.0000
512 D A -1.4453
513 N A -1.1621
514 L A 0.0000
515 I A 0.0000
516 K A -1.7094
517 A A 0.0000
518 A A 0.0000
519 A A 0.0000
520 N A -2.2536
521 N A -2.3039
522 C A 0.0000
523 N A -2.1157
524 N A -1.5167
525 T A 0.0000
526 I A 0.0000
527 V A 0.0000
528 V A 0.0000
529 I A 0.0000
530 H A 0.0000
531 S A 0.0000
532 V A 0.0000
533 G A 0.0000
534 P A 0.0000
535 V A 0.0000
536 L A -0.8918
537 V A 0.0000
538 D A -2.6526
539 E A -2.5786
540 W A 0.0000
541 Y A -1.5551
542 D A -2.3945
543 H A -1.9261
544 P A -1.4159
545 N A -1.7441
546 V A 0.0000
547 T A 0.0000
548 A A 0.0000
549 I A 0.0000
550 L A 0.0000
551 W A 0.0000
552 A A 0.0000
553 G A 0.0000
554 L A 0.0000
555 P A 0.0000
556 G A 0.0000
557 Q A 0.0000
558 E A 0.0000
559 S A 0.0000
560 G A 0.0000
561 N A -0.7113
562 S A 0.0000
563 L A 0.0000
564 A A 0.0000
565 D A 0.0000
566 V A 0.0000
567 L A 0.0000
568 Y A -0.5617
569 G A -1.0562
570 R A -1.8716
571 V A -1.0275
572 N A -0.4069
573 P A 0.0000
574 G A 0.0000
575 A A 0.0000
576 K A -0.1558
577 S A 0.0000
578 P A 0.0000
579 F A 0.0000
580 T A 0.0000
581 W A 0.0000
582 G A 0.0000
583 K A -1.9465
584 T A -1.4729
585 R A 0.0000
586 E A -2.4549
587 A A 0.0000
588 Y A 0.0000
589 G A 0.0000
590 D A -2.1506
591 Y A -1.2054
592 L A 0.0000
593 V A 0.0000
594 R A -1.8522
595 E A -2.3732
596 L A -1.9608
597 N A -2.2579
598 N A -1.8105
599 G A -1.8505
600 N A -2.2905
601 G A -1.6046
602 A A 0.0000
603 P A 0.0000
604 Q A 0.0000
605 D A 0.0000
606 D A -1.7889
607 F A 0.0000
608 S A -0.7622
609 E A 0.0000
610 G A -0.4648
611 V A 0.0166
612 F A -0.0997
613 I A 0.0000
614 D A 0.0000
615 Y A 0.0000
616 R A 0.0000
617 G A 0.0000
618 F A 0.0000
619 D A -2.0067
620 K A -2.5199
621 R A -2.3678
622 N A -2.3783
623 E A -1.6896
624 T A -0.8641
625 P A -0.6906
626 I A -0.5317
627 Y A 0.0000
628 E A -0.4794
629 F A 0.0000
630 G A 0.0000
631 H A -0.3424
632 G A 0.0135
633 L A 0.3409
634 S A 0.2163
635 Y A -0.1296
636 T A 0.0000
637 T A -0.4119
638 F A -0.8325
639 N A -1.5445
640 Y A -1.0166
641 S A -0.8766
642 G A -0.6462
643 L A -0.6928
644 H A -1.1616
645 I A -0.8505
646 Q A -1.7212
647 Q A -2.1355
648 L A -1.3345
649 N A -1.7592
650 A A -1.4553
651 S A -1.3104
652 S A -1.3157
653 N A -1.7294
654 A A -1.3155
655 Q A -1.5287
656 V A -0.8420
657 A A -0.7214
658 T A -0.9888
659 E A -1.9597
660 T A -1.3650
661 G A -1.1494
662 A A -0.6255
663 A A -0.5406
664 P A -0.3275
665 T A -0.4449
666 F A -0.5814
667 G A -1.3112
668 Q A -1.7639
669 V A -1.2415
670 G A -1.6354
671 N A -2.1421
672 A A -1.6790
673 S A -1.7055
674 D A -2.1654
675 Y A 0.0000
676 V A -0.7233
677 Y A -0.2269
678 P A -0.8891
679 E A -1.7867
680 G A -1.3922
681 L A -0.8941
682 T A -1.1118
683 R A -1.7517
684 I A -0.9697
685 S A -0.7920
686 K A -0.8600
687 F A -0.2286
688 I A 0.0000
689 Y A 0.1249
690 P A 0.0000
691 W A 0.0548
692 L A 0.0000
693 N A -1.4889
694 S A -1.3915
695 T A -1.7338
696 D A -2.3175
697 L A -1.7477
698 K A -2.6371
699 A A -1.6928
700 S A 0.0000
701 S A -1.5342
702 G A -1.5386
703 D A -1.7101
704 P A -1.5473
705 R A -2.2214
706 Y A -1.4068
707 G A -1.0870
708 V A -0.7036
709 D A -2.0660
710 T A -1.4472
711 A A -1.7672
712 E A -2.6612
713 H A -2.0364
714 V A -1.3608
715 P A -1.5464
716 E A -2.2763
717 G A -1.2340
718 A A 0.0000
719 T A -0.8077
720 D A -1.0371
721 G A -0.6849
722 S A -0.5755
723 P A -1.0076
724 Q A -1.0091
725 P A -1.0201
726 V A -0.4124
727 L A -0.2058
728 P A -0.2425
729 A A 0.0000
730 G A 0.0000
731 G A -0.4324
732 G A -0.8014
733 S A -1.1174
734 G A 0.0000
735 G A 0.0000
736 N A -0.5666
737 P A -0.9553
738 R A -1.2364
739 L A 0.0000
740 Y A -0.5381
741 D A 0.0000
742 E A -1.7921
743 L A 0.0000
744 I A 0.0000
745 R A -1.4549
746 V A 0.0000
747 S A -0.9589
748 V A 0.0000
749 T A -1.7153
750 V A 0.0000
751 K A -2.8398
752 N A 0.0000
753 T A -1.4759
754 G A -1.1251
755 R A -1.6632
756 V A -0.3413
757 A A -0.9522
758 G A -0.5241
759 D A -0.5522
760 A A 0.0000
761 V A 0.0000
762 P A 0.0000
763 Q A 0.0000
764 L A 0.0000
765 Y A 0.0000
766 V A 0.0000
767 S A -0.9023
768 L A 0.0000
769 G A -0.7189
770 G A -0.7712
771 P A -1.2100
772 N A -1.7822
773 E A -1.4311
774 P A 0.0000
775 K A -2.3054
776 V A 0.0000
777 V A 0.0000
778 L A 0.0000
779 R A -0.2855
780 K A -0.4721
781 F A 0.0000
782 D A -1.1895
783 R A -0.8996
784 L A -0.7263
785 T A -0.9832
786 L A 0.0000
787 K A -2.7504
788 P A -2.0227
789 S A -2.0684
790 E A -3.1841
791 E A -3.6264
792 T A -2.1978
793 K A -2.2213
794 W A 0.0000
795 T A -0.7844
796 T A -0.7213
797 T A -0.8896
798 L A 0.0000
799 T A -0.8151
800 R A -0.9655
801 R A 0.0000
802 D A 0.0000
803 L A 0.0000
804 S A 0.0000
805 N A -0.9812
806 W A 0.0000
807 D A -1.5946
808 R A -2.0851
809 A A -0.7842
810 A A -0.8809
811 Q A -1.2547
812 D A -1.2767
813 W A -1.1527
814 K A -1.7486
815 I A -0.7533
816 T A -0.3761 mutated: NT816A
817 S A -0.2068 mutated: DS817A
818 Y A 0.4694 mutated: EY818A
819 P A -0.3860
820 K A -0.7702
821 K A -1.3508
822 V A 0.0000
823 H A -0.7753
824 V A 0.0000
825 G A 0.0000
826 S A -0.4479
827 S A 0.0000
828 S A 0.0000
829 R A -1.2309
830 Q A -1.0666
831 L A -0.6226
832 P A -0.7181
833 L A -0.5426
834 H A -1.1699
835 A A -0.7373
836 A A -0.7408
837 L A 0.0000
838 P A -1.3100
839 K A -2.0235
840 V A -1.5584
841 Q A -1.7780
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Laboratory of Theory of Biopolymers 2018