Project name: ros_rep_wt

Status: done

Started: 2026-04-13 03:18:51
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
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                                          (00:04:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)
Show buried residues

Minimal score value
-3.2026
Maximal score value
1.7044
Average score
-0.5154
Total score value
-433.486

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 -1.9707
3 L A -0.2293
4 A A 0.4044
5 F A 1.7044
6 S A 0.0000
7 P A 0.4013
8 P A 0.0537
9 F A 0.4416
10 Y A -0.0141
11 P A 0.0000
12 S A 0.0000
13 P A -0.1808
14 W A -0.2629
15 A A 0.0000
16 N A -1.7220
17 G A 0.0000
18 Q A -2.0205
19 G A -2.1076
20 E A -2.6371
21 W A 0.0000
22 A A -2.5097
23 E A -3.0845
24 A A 0.0000
25 Y A -1.9601
26 Q A -2.4574
27 R A -2.3661
28 A A 0.0000
29 V A -0.9731
30 A A -0.9189
31 I A 0.0000
32 V A 0.0000
33 S A -0.9373
34 Q A -1.5569
35 M A 0.0000
36 T A -0.9373
37 L A 0.0000
38 D A -0.4089
39 E A -0.7785
40 K A 0.0000
41 V A 0.0000
42 N A -0.4081
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 0.5612
50 E A -0.0055
51 L A 0.0000
52 E A -0.4000
53 K A -0.5030
54 C A 0.0000
55 V A -0.0369
56 G A 0.0000
57 Q A -0.3076
58 T A 0.0000
59 G A -0.4034
60 G A -0.8759
61 V A 0.0000
62 P A -1.6317
63 R A -2.3168
64 L A -1.4826
65 N A -1.7932
66 I A -1.0993
67 G A -0.8798
68 G A -0.4492
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 -0.7117
80 D A -0.9201
81 S A 0.0000
82 D A -0.7121
83 Y A 0.1318
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 -1.3194
99 K A -1.8354
100 N A -1.6946
101 L A -0.7512
102 A A 0.0000
103 Y A -0.7944
104 L A 0.1321
105 R A 0.0000
106 G A 0.0000
107 Q A -0.8674
108 A A -0.4978
109 M A 0.0000
110 G A 0.0000
111 Q A -1.4078
112 E A 0.0000
113 F A 0.0000
114 S A -0.7166
115 D A -1.4992
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 -0.0962
152 L A 0.0000
153 F A 0.0000
154 A A -0.6477
155 E A -0.9852
156 T A 0.0000
157 I A 0.0000
158 K A -1.4771
159 G A 0.0000
160 I A 0.0000
161 Q A -1.4536
162 D A -2.2464
163 A A -1.1192
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 -0.5211
180 F A 0.0000
181 R A 0.0000
182 Q A -0.1037
183 V A 0.0234
184 A A -0.1070
185 E A 0.0166
186 A A 0.0000
187 A A -0.4296
188 G A -0.3792
189 Y A -0.1074
190 G A -0.5790
191 F A -0.8315
192 N A -1.6194
193 I A 0.0000
194 S A -1.0481
195 D A -0.9469
196 T A 0.0000
197 I A 0.0000
198 S A 0.0000
199 S A 0.0000
200 N A -0.7620
201 V A 0.0000
202 D A -2.1312
203 D A -1.5634
204 K A -1.9027
205 T A 0.0000
206 I A 0.0000
207 H A 0.0000
208 E A -0.6868
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 -0.6590
217 A A 0.0000
218 V A 0.0000
219 R A -1.4913
220 A A 0.0000
221 G A -1.1267
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 -0.0502
230 N A 0.0000
231 Q A 0.0000
232 I A 0.0000
233 N A 0.0851
234 N A 0.2308
235 S A 0.1008
236 Y A -0.2854
237 G A 0.0000
238 C A 0.0000
239 Q A -0.4226
240 N A 0.0000
241 S A 0.0000
242 Y A 0.2831
243 T A 0.0000
244 L A 0.0000
245 N A 0.0000
246 K A 0.0000
247 L A 0.0000
248 L A 0.0000
249 K A 0.0000
250 A A 0.1029
251 E A 0.0000
252 L A 0.0000
253 G A -0.5636
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 -0.1713
262 W A 0.1017
263 G A 0.0952
264 A A 0.0000
265 H A 0.0000
266 H A -0.7308
267 S A -0.2337
268 G A 0.0031
269 V A 0.1997
270 G A -0.2897
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 I A 0.8277
285 T A 0.7660
286 F A 1.1276
287 D A 0.0355
288 S A 0.0657
289 A A -0.0106
290 T A -0.0006
291 S A 0.3972
292 F A 0.2622
293 W A 0.0000
294 G A 0.0000
295 T A -0.0967
296 N A -0.4924
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 -0.7046
303 N A -1.0493
304 G A -0.8728
305 T A -0.6012
306 V A 0.0000
307 P A -0.7233
308 Q A -1.0978
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 -1.2235
324 K A -1.3713
325 V A -0.6485
326 G A -0.8003
327 R A 0.0000
328 D A -1.6287
329 R A -1.8233
330 L A -0.3348
331 Y A -0.8166
332 Q A -1.5294
333 P A -1.0462
334 P A 0.0000
335 N A -0.7855
336 F A 0.0000
337 S A 0.0000
338 S A 0.0000
339 W A -0.2132
340 T A -1.1505
341 R A -2.0400
342 D A -2.9227
343 E A -3.0135
344 Y A -1.4756
345 G A -1.1360
346 F A -0.4787
347 K A -1.2663
348 Y A -0.5275
349 F A 0.0000
350 Y A 0.2350
351 P A -0.5257
352 Q A -1.0886
353 E A -1.1129
354 G A -1.1271
355 P A -0.7315
356 Y A -0.0170
357 E A -1.7875
358 K A -2.2275
359 V A 0.0000
360 N A 0.0000
361 H A -0.9724
362 F A 0.0138
363 V A 0.0142
364 N A -1.2725
365 V A 0.0000
366 Q A -1.5880
367 R A -2.9103
368 N A -2.3775
369 H A 0.0000
370 S A -1.9030
371 E A -2.7779
372 V A -1.3202
373 I A 0.0000
374 R A -2.0048
375 K A -1.9879
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 -0.9922
386 N A -1.3722
387 N A -2.1851
388 N A -2.0479
389 A A -1.2301
390 L A 0.0000
391 P A -0.6877
392 L A 0.0000
393 T A -0.7304
394 G A -1.6955
395 K A -2.8473
396 E A -2.4690
397 R A -3.2026
398 K A -1.9056
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 -0.9284
405 D A 0.0000
406 A A 0.0000
407 G A 0.0000
408 S A -0.3996
409 N A -0.3011
410 S A 0.0716
411 Y A 0.6857
412 G A -0.0584
413 A A -0.3077
414 N A -0.9592
415 G A -0.5349
416 C A -0.4556
417 S A -0.6432
418 D A -0.7971
419 R A -0.7093
420 G A -0.2200
421 C A -0.2774
422 D A 0.0000
423 N A -0.3218
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 -0.2225
433 G A 0.0000
434 T A 0.0000
435 A A 0.0000
436 E A -0.6710
437 F A 0.0000
438 P A 0.1622
439 Y A 0.7289
440 L A 0.4283
441 V A 0.1424
442 T A 0.0000
443 P A 0.0000
444 E A -0.7645
445 Q A -1.2916
446 A A -0.7026
447 I A 0.0000
448 Q A -0.2941
449 A A -0.4859
450 E A 0.0000
451 V A 0.0000
452 L A -0.2848
453 K A -1.9177
454 H A -2.5691
455 K A -2.6755
456 G A -2.2065
457 S A -0.7443
458 V A 0.3090
459 Y A 1.2158
460 A A 0.1325
461 I A 0.0000
462 T A -0.8013
463 D A -1.3981
464 N A 0.0000
465 W A 0.3902
466 A A -0.2505
467 L A -0.4147
468 S A -0.6893
469 Q A -1.3850
470 V A 0.0000
471 E A -2.1340
472 T A -1.6525
473 L A 0.0000
474 A A 0.0000
475 K A -3.0230
476 Q A -2.4800
477 A A -1.7524
478 S A -1.8057
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 0.7932
493 I A 0.3468
494 S A -0.4908
495 V A -0.9764
496 D A -2.1931
497 G A -1.6532
498 N A 0.0000
499 E A -0.8325
500 G A 0.0000
501 D A 0.0000
502 R A 0.0000
503 N A -2.2895
504 N A -1.8036
505 L A 0.0000
506 T A -0.6703
507 L A 0.0000
508 W A 0.0000
509 K A -0.8960
510 N A -0.6933
511 G A 0.0000
512 D A -1.4356
513 N A -1.1599
514 L A 0.0000
515 I A 0.0000
516 K A -1.7148
517 A A 0.0000
518 A A 0.0000
519 A A 0.0000
520 N A -2.2561
521 N A -2.3040
522 C A 0.0000
523 N A -2.1163
524 N A -1.5173
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 -0.8965
537 V A 0.0000
538 D A -2.6397
539 E A -2.5489
540 W A 0.0000
541 Y A -1.5492
542 D A -2.3897
543 H A -1.9252
544 P A -1.4171
545 N A -1.7455
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 -0.6882
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 -0.5742
569 G A -1.0640
570 R A -1.8744
571 V A -1.0291
572 N A -0.4117
573 P A 0.0000
574 G A 0.0000
575 A A 0.0000
576 K A -0.1557
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 -1.9491
584 T A -1.4898
585 R A 0.0000
586 E A -2.4694
587 A A 0.0000
588 Y A 0.0000
589 G A -1.4055
590 D A -2.1623
591 Y A -1.1964
592 L A 0.0000
593 V A 0.0000
594 R A -1.8656
595 E A -2.3821
596 L A -1.9671
597 N A -2.2615
598 N A -1.8113
599 G A -1.8511
600 N A -2.2913
601 G A -1.6064
602 A A 0.0000
603 P A 0.0000
604 Q A 0.0000
605 D A 0.0000
606 D A -1.8978
607 F A 0.0000
608 S A -0.8523
609 E A 0.0000
610 G A -0.6630
611 V A -0.0711
612 F A -0.0748
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 -1.7947
620 K A -2.2288
621 R A -2.1339
622 N A -2.2530
623 E A -1.6156
624 T A -0.8439
625 P A -0.6921
626 I A -0.5342
627 Y A 0.0000
628 E A -0.4822
629 F A 0.0000
630 G A 0.0000
631 H A -0.3441
632 G A 0.0145
633 L A 0.3450
634 S A 0.2166
635 Y A -0.1292
636 T A 0.0000
637 T A -0.4087
638 F A -0.8247
639 N A -1.5370
640 Y A -0.6383
641 S A -0.4781
642 G A -0.1817
643 L A -0.3105
644 H A -1.1595
645 I A -0.2528
646 Q A -0.4452
647 V A 0.4688
648 L A -0.1216
649 N A -1.2012
650 A A -1.1254
651 S A -1.3168
652 S A -1.3080
653 N A -1.7249
654 A A -1.3132
655 Q A -1.5282
656 V A -0.8456
657 A A -0.7238
658 T A -0.9955
659 E A -1.9699
660 T A -1.3735
661 G A -1.1546
662 A A -0.6295
663 A A -0.5538
664 P A -0.3311
665 T A -0.4424
666 F A -0.5564
667 G A -1.3057
668 Q A -1.7675
669 V A -1.2310
670 G A -1.7287
671 N A -2.1887
672 A A -1.6972
673 S A -1.7246
674 D A -2.1869
675 Y A 0.0000
676 V A -0.7139
677 Y A -0.2095
678 P A -0.8816
679 E A -1.7842
680 G A -1.3921
681 L A -0.8904
682 T A -1.1018
683 R A -1.7327
684 I A -0.9320
685 S A -0.7941
686 K A -0.4772
687 F A -0.1756
688 I A 0.0000
689 Y A 0.1255
690 P A 0.0000
691 W A 0.0619
692 L A 0.0000
693 N A -1.4861
694 S A -1.3906
695 T A -1.7370
696 D A -2.3251
697 L A -1.7602
698 K A -2.4608
699 A A -1.8286
700 S A 0.0000
701 S A -1.4692
702 G A -1.5111
703 D A -1.5059
704 P A -0.4940
705 Y A 0.5211
706 Y A -0.3304
707 G A -0.6795
708 V A -0.4321
709 D A -2.0186
710 T A -1.6122
711 A A -1.8614
712 E A -2.7756
713 H A -2.1822
714 V A -1.3908
715 P A -1.4356
716 E A -2.1687
717 G A -1.0825
718 A A 0.0000
719 T A -0.8196
720 D A -1.0424
721 G A -0.7007
722 S A -0.5816
723 P A -1.0216
724 Q A -1.0375
725 P A -1.0361
726 V A -0.4265
727 L A -0.1895
728 P A -0.2352
729 A A 0.0000
730 G A 0.0000
731 G A -0.4367
732 G A -0.7928
733 S A -1.0955
734 G A 0.0000
735 G A 0.0000
736 N A -0.5646
737 P A -0.9501
738 R A -1.2404
739 L A 0.0000
740 Y A -0.5446
741 D A 0.0000
742 E A -1.4684
743 L A 0.0000
744 I A 0.0000
745 R A -0.7439
746 V A 0.0000
747 S A -0.1017
748 V A 0.0000
749 T A -0.1911
750 V A 0.0000
751 K A -2.3495
752 N A 0.0000
753 T A -1.4655
754 G A -1.1208
755 R A -1.6629
756 V A -0.3409
757 A A -0.9533
758 G A -0.5315
759 D A -0.5667
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 -0.7658
768 L A 0.0000
769 G A -0.6547
770 G A -0.7413
771 P A -1.1650
772 N A -1.7418
773 E A -1.3292
774 P A 0.0000
775 K A -1.9306
776 V A -0.9724
777 V A 0.0000
778 L A 0.0000
779 R A -0.2669
780 K A -0.4743
781 F A 0.0000
782 D A -1.2121
783 R A -0.9197
784 L A -0.3366
785 T A -0.9851
786 L A 0.0000
787 K A -2.7460
788 P A -2.0165
789 S A -2.0583
790 E A -3.1687
791 E A -2.8832
792 T A -0.5042
793 V A 1.2541
794 W A 0.0000
795 T A 0.1086
796 T A -0.3650
797 T A -0.5978
798 L A 0.0000
799 T A -0.8235
800 R A -0.6769
801 R A 0.0000
802 D A 0.0000
803 L A 0.0000
804 S A 0.0000
805 N A -0.2228
806 W A 0.0000
807 D A -0.3310
808 V A -0.0510
809 A A 0.1975
810 A A 0.0239
811 Q A -0.3247
812 D A -0.3242
813 W A 0.0989
814 V A 0.4869
815 I A 0.2303
816 T A 0.1913
817 S A 0.0353
818 Y A 0.4697
819 P A -0.3976
820 K A -0.7703
821 K A -1.3360
822 V A 0.0000
823 H A -0.7568
824 V A 0.0000
825 G A 0.0000
826 S A -0.4432
827 S A 0.0000
828 S A 0.0000
829 R A -1.2158
830 Q A -1.0597
831 L A -0.6017
832 P A -0.7090
833 L A -0.5370
834 H A -1.1749
835 A A -0.7507
836 A A -0.7595
837 L A 0.0000
838 P A -0.8408
839 K A -1.7410
840 V A 0.0000
841 Q A -1.6466
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018