Project name: ros_rep_wt [mutate: AR4A, FR5A, SQ6A, FR9A, IT284A, YR411A, YR439A, LR440A, VK441A, YM459A, VI647A, YR705A, VK793A, VR808A]

Status: done

Started: 2026-04-13 03:32:30
Settings
Chain sequence(s) A: DELAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNASSNAQVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VK441A,LR440A,YR411A,YM459A,IT284A,VI647A,FR5A,AR4A,SQ6A,FR9A,YR705A,VR808A,VK793A,YR439A
Energy difference between WT (input) and mutated protein (by FoldX) -4.88409 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                                                       (00:03:12)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:08:21)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:24)
Show buried residues

Minimal score value
-3.6019
Maximal score value
0.9555
Average score
-0.5776
Total score value
-485.7627

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 -2.4591
2 E A -2.7690
3 L A -1.7713
4 R A -2.5536 mutated: AR4A
5 R A -2.6960 mutated: FR5A
6 Q A 0.0000 mutated: SQ6A
7 P A -0.9596
8 P A -0.8823
9 R A -0.6156 mutated: FR9A
10 Y A -0.5273
11 P A 0.0000
12 S A 0.0000
13 P A -0.2016
14 W A -0.2611
15 A A 0.0000
16 N A -1.7216
17 G A 0.0000
18 Q A -2.0205
19 G A -2.1077
20 E A -2.6374
21 W A 0.0000
22 A A -2.5068
23 E A -3.0779
24 A A 0.0000
25 Y A -1.9518
26 Q A -2.4449
27 R A -2.3429
28 A A 0.0000
29 V A -0.9637
30 A A -0.9109
31 I A 0.0000
32 V A 0.0000
33 S A -0.9421
34 Q A -1.5577
35 M A 0.0000
36 T A -0.9332
37 L A 0.0000
38 D A -0.4031
39 E A -0.7671
40 K A 0.0000
41 V A 0.0000
42 N A -0.4040
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 0.4730
50 E A -0.0067
51 L A 0.0000
52 E A -0.4004
53 K A -0.4730
54 C A 0.0000
55 V A -0.0384
56 G A 0.0000
57 Q A -0.3070
58 T A 0.0000
59 G A -0.4013
60 G A -0.8719
61 V A 0.0000
62 P A -1.6284
63 R A -2.3126
64 L A -1.4750
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 -0.7124
80 D A -0.9167
81 S A 0.0000
82 D A -0.6603
83 Y A -0.0364
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 -1.2722
99 K A -1.7423
100 N A -1.6460
101 L A -0.7227
102 A A 0.0000
103 Y A -0.7648
104 L A 0.1524
105 R A 0.0000
106 G A 0.0000
107 Q A -0.8679
108 A A -0.5069
109 M A 0.0000
110 G A 0.0000
111 Q A -1.4137
112 E A 0.0000
113 F A 0.0000
114 S A -0.6219
115 D A -1.3363
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 -0.0876
152 L A 0.0000
153 F A 0.0000
154 A A -0.6546
155 E A -0.9808
156 T A 0.0000
157 I A 0.0000
158 K A -1.4897
159 G A 0.0000
160 I A 0.0000
161 Q A -1.4586
162 D A -2.2491
163 A A -1.1150
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 -0.5224
180 F A 0.0000
181 R A 0.0000
182 Q A -0.1080
183 V A 0.0220
184 A A -0.1118
185 E A 0.0017
186 A A 0.0000
187 A A -0.4349
188 G A -0.3856
189 Y A -0.1119
190 G A -0.5823
191 F A -0.8365
192 N A -1.6208
193 I A 0.0000
194 S A -1.0477
195 D A -0.9412
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 -1.6408
203 D A -1.4550
204 K A -1.6131
205 T A 0.0000
206 I A 0.0000
207 H A 0.0000
208 E A -0.4941
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 -0.6753
217 A A 0.0000
218 V A 0.0000
219 R A -1.5277
220 A A 0.0000
221 G A -1.1416
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 -0.0491
230 N A 0.0000
231 Q A 0.0000
232 I A 0.0000
233 N A -1.5338
234 N A -1.1655
235 S A -0.7806
236 Y A -0.2624
237 G A 0.0000
238 C A 0.0000
239 Q A -0.4179
240 N A 0.0000
241 S A 0.0000
242 Y A -0.1634
243 T A 0.0000
244 L A 0.0000
245 N A 0.0000
246 K A -0.2009
247 L A 0.0000
248 L A 0.0000
249 K A 0.0000
250 A A -0.0692
251 E A 0.0000
252 L A 0.0000
253 G A -0.5906
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 -0.1724
262 W A -0.0056
263 G A -0.1274
264 A A 0.0000
265 H A 0.0000
266 H A -0.8385
267 S A -0.3118
268 G A 0.0077
269 V A 0.2048
270 G A -0.2866
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 T A 0.0860 mutated: IT284A
285 T A 0.4026
286 F A 0.9555
287 D A -0.0727
288 S A -0.0894
289 A A -0.1298
290 T A -0.1006
291 S A 0.1654
292 F A 0.2130
293 W A 0.0000
294 G A 0.0000
295 T A -0.0943
296 N A -0.3625
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 -0.7020
303 N A -1.0493
304 G A -0.8754
305 T A -0.6011
306 V A 0.0000
307 P A -0.7265
308 Q A -1.1073
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 -1.3685
325 V A -0.6330
326 G A -0.7551
327 R A 0.0000
328 D A -1.5484
329 R A -1.7211
330 L A -0.1316
331 Y A -0.5837
332 Q A -1.2668
333 P A -0.8953
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 -0.2097
340 T A -1.1372
341 R A -2.0127
342 D A -2.9119
343 E A -3.0085
344 Y A -1.4725
345 G A -1.1327
346 F A -0.4771
347 K A -1.2684
348 Y A -0.5270
349 F A 0.0000
350 Y A 0.2359
351 P A -0.5238
352 Q A -1.0860
353 E A -1.1081
354 G A -1.1254
355 P A -0.7310
356 Y A -0.0163
357 E A -1.7879
358 K A -2.2011
359 V A 0.0000
360 N A 0.0000
361 H A -0.9034
362 F A 0.0600
363 V A 0.0703
364 N A -1.2594
365 V A 0.0000
366 Q A -1.6098
367 R A -2.9340
368 N A -2.4163
369 H A 0.0000
370 S A -1.9331
371 E A -2.8056
372 V A -1.3434
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 -0.7051
394 G A 0.0000
395 K A -2.8179
396 E A -2.4435
397 R A -3.1923
398 K A -1.9905
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 -0.9083
405 D A 0.0000
406 A A 0.0000
407 G A 0.0000
408 S A -0.9963
409 N A -1.3080
410 S A -1.3723
411 R A -2.3410 mutated: YR411A
412 G A -1.7842
413 A A -1.5152
414 N A -1.7659
415 G A -1.6767
416 C A 0.0000
417 S A -0.5940
418 D A -0.7125
419 R A 0.0000
420 G A -0.1462
421 C A -0.5996
422 D A 0.0000
423 N A -0.7935
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 -0.2011
433 G A 0.0000
434 T A 0.0000
435 A A 0.0000
436 E A -0.8777
437 F A 0.0000
438 P A -0.7586
439 R A -1.3463 mutated: YR439A
440 R A -1.1282 mutated: LR440A
441 K A -1.0318 mutated: VK441A
442 T A 0.0000
443 P A 0.0000
444 E A -0.7864
445 Q A -1.1603
446 A A 0.0000
447 I A 0.0000
448 Q A -0.2869
449 A A -0.4152
450 E A 0.0000
451 V A 0.0000
452 L A -0.2704
453 K A -1.9033
454 H A -2.5400
455 K A -2.6610
456 G A -2.1917
457 S A -0.8425
458 V A 0.0804
459 M A 0.7316 mutated: YM459A
460 A A -0.0708
461 I A 0.0000
462 T A -0.8365
463 D A -1.3655
464 N A 0.0000
465 W A 0.3947
466 A A -0.2485
467 L A -0.4192
468 S A -0.7044
469 Q A -1.4094
470 V A 0.0000
471 E A -2.1458
472 T A -1.6644
473 L A 0.0000
474 A A 0.0000
475 K A -3.0238
476 Q A -2.4825
477 A A -1.8090
478 S A -1.8043
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 0.7750
493 I A 0.3605
494 S A -0.4963
495 V A -0.9787
496 D A -2.1951
497 G A -1.6540
498 N A 0.0000
499 E A -0.8382
500 G A 0.0000
501 D A 0.0000
502 R A 0.0000
503 N A -2.2532
504 N A -1.7303
505 L A 0.0000
506 T A -0.6500
507 L A 0.0000
508 W A 0.0000
509 K A -0.9010
510 N A -0.7046
511 G A 0.0000
512 D A -1.4456
513 N A -1.1623
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 -2.1160
524 N A -1.5171
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 -0.7436
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 -0.4075
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 -1.9474
584 T A -1.4779
585 R A 0.0000
586 E A -2.4681
587 A A 0.0000
588 Y A 0.0000
589 G A -1.4053
590 D A -2.1623
591 Y A -1.0787
592 L A 0.0000
593 V A 0.0000
594 R A -1.8528
595 E A -2.3749
596 L A -1.9610
597 N A -2.2568
598 N A -1.8186
599 G A -1.8490
600 N A -2.2907
601 G A -1.6054
602 A A 0.0000
603 P A 0.0000
604 Q A 0.0000
605 D A 0.0000
606 D A -1.3098
607 F A 0.0000
608 S A -0.5656
609 E A 0.0000
610 G A -0.3938
611 V A 0.0065
612 F A -0.0817
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 -1.7980
620 K A -2.2363
621 R A -2.1423
622 N A -2.2583
623 E A -1.6196
624 T A -0.8444
625 P A -0.6903
626 I A -0.5325
627 Y A 0.0000
628 E A -0.4774
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 0.2156
635 Y A -0.1300
636 T A 0.0000
637 T A -0.4095
638 F A -0.8275
639 N A -1.5397
640 Y A -1.0114
641 S A -0.8780
642 G A -0.6480
643 L A -0.6949
644 H A -1.1610
645 I A -0.1885
646 Q A -0.3030
647 I A 0.7581 mutated: VI647A
648 L A 0.0117
649 N A -1.1360
650 A A -1.0804
651 S A -1.3082
652 S A -1.2973
653 N A -1.7205
654 A A -1.3079
655 Q A -1.5243
656 V A -0.8388
657 A A -0.7213
658 T A -0.9887
659 E A -1.9600
660 T A -1.3652
661 G A -1.1496
662 A A -0.6253
663 A A -0.5512
664 P A -0.3378
665 T A -0.4566
666 F A -0.5793
667 G A -1.3162
668 Q A -1.7725
669 V A -1.2387
670 G A -1.7012
671 N A -2.1751
672 A A -1.6922
673 S A -1.7187
674 D A -2.1800
675 Y A 0.0000
676 V A -0.7151
677 Y A -0.2112
678 P A -0.8824
679 E A -1.7842
680 G A -1.3921
681 L A -0.8904
682 T A -1.1019
683 R A -1.7321
684 I A -0.9309
685 S A -0.7935
686 K A -0.4782
687 F A -0.1761
688 I A 0.0000
689 Y A 0.1253
690 P A 0.0000
691 W A 0.0600
692 L A 0.0000
693 N A -1.4843
694 S A -1.3883
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 -1.5088
702 G A -1.5400
703 D A -1.6804
704 P A -1.5493
705 R A -2.2263 mutated: YR705A
706 Y A -1.4124
707 G A -1.0962
708 V A -0.7255
709 D A -2.0789
710 T A -1.4594
711 A A -1.7760
712 E A -2.6737
713 H A -2.0589
714 V A -1.3715
715 P A -1.5545
716 E A -2.2818
717 G A -1.2393
718 A A 0.0000
719 T A -0.8207
720 D A -1.0386
721 G A -0.6966
722 S A -0.5752
723 P A -1.0084
724 Q A -1.0096
725 P A -1.0204
726 V A -0.4125
727 L A -0.1965
728 P A -0.2267
729 A A 0.0000
730 G A 0.0000
731 G A -0.4292
732 G A -0.7948
733 S A -1.1097
734 G A 0.0000
735 G A 0.0000
736 N A -0.5506
737 P A -0.9386
738 R A -1.2075
739 L A 0.0000
740 Y A -0.5312
741 D A 0.0000
742 E A -1.4190
743 L A 0.0000
744 I A 0.0000
745 R A -0.6839
746 V A 0.0000
747 S A -0.9587
748 V A 0.0000
749 T A -1.7128
750 V A 0.0000
751 K A -2.8134
752 N A 0.0000
753 T A -1.4646
754 G A -1.1224
755 R A -1.6627
756 V A -0.3405
757 A A -0.9474
758 G A -0.5258
759 D A -0.5567
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 -0.7601
768 L A 0.0000
769 G A -0.6528
770 G A -0.7421
771 P A -1.1658
772 N A -1.7425
773 E A -1.3151
774 P A 0.0000
775 K A -1.9303
776 V A -0.9686
777 V A 0.0000
778 L A 0.0000
779 R A -0.2658
780 K A -0.4711
781 F A 0.0000
782 D A -1.1829
783 R A -0.8965
784 L A -0.7253
785 T A -0.9788
786 L A 0.0000
787 K A -2.7362
788 P A -2.0085
789 S A -2.0473
790 E A -3.1442
791 E A -3.6019
792 T A -2.1865
793 K A -2.2196 mutated: VK793A
794 W A 0.0000
795 T A -0.7840
796 T A -0.7208
797 T A -0.5705
798 L A 0.0000
799 T A -0.8158
800 R A -0.6540
801 R A 0.0000
802 D A 0.0000
803 L A 0.0000
804 S A 0.0000
805 N A 0.0000
806 W A 0.0000
807 D A -1.2412
808 R A -1.9721 mutated: VR808A
809 A A -0.8476
810 A A -0.6670
811 Q A -1.0666
812 D A -0.7764
813 W A -0.1722
814 V A 0.2832
815 I A 0.2558
816 T A 0.2138
817 S A 0.0340
818 Y A 0.4703
819 P A -0.3923
820 K A -0.7602
821 K A -1.3173
822 V A 0.0000
823 H A -0.7521
824 V A 0.0000
825 G A 0.0000
826 S A -0.4418
827 S A 0.0000
828 S A 0.0000
829 R A -1.2001
830 Q A -1.0552
831 L A -0.5993
832 P A -0.7078
833 L A -0.5379
834 H A -1.1718
835 A A -0.7440
836 A A -0.7487
837 L A 0.0000
838 P A -0.7645
839 K A -1.6935
840 V A 0.0000
841 Q A -1.6484
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Laboratory of Theory of Biopolymers 2018