Project name: NR3

Status: done

Started: 2026-06-01 14:48:07
Settings
Chain sequence(s) A: SFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQIASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGINVDTGSVQSDIRSSSSSLSTSSSSASFSQTSGAASTTGFTGAGGYPGGAGPLGGGVGSLTGQTSFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQTASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGINVDTGSVQSDIRSSSSSLSTSSSSASFSQTSGAASTTGFTGAGGYPGGAGPLGGGVGSLTGQTSFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQTASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGINVDTGSVQSDIRSSSSSLSTSSSSASFSQTSGAASTTGFTGAGGYPGGAGPLGGGVGSLTGQTSFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQTASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGI
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)
Show buried residues

Minimal score value
-3.1385
Maximal score value
1.5714
Average score
-0.6927
Total score value
-518.8445

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 S A 0.4807
2 F A 1.3455
3 G A -0.2099
4 Q A -1.1966
5 T A -0.5748
6 S A -0.3629
7 G A 0.1502
8 F A 1.3987
9 T A 0.6108
10 S A 0.1454
11 T A -0.0424
12 A A -0.4947
13 G A -0.8339
14 A A -0.9300
15 Q A -1.6340
16 G A -1.4484
17 G A -1.3230
18 F A -0.6909
19 G A -0.7463
20 P A -0.7696
21 T A -0.6330
22 T A -0.6021
23 G A -0.6912
24 A A -0.5356
25 Q A -0.8949
26 S A -0.7339
27 A A -0.3862
28 L A 0.0000
29 I A 0.0000
30 S A -0.4669
31 R A -0.8553
32 I A 0.0000
33 A A 0.0000
34 N A -1.4769
35 A A 0.0000
36 L A 0.0000
37 A A -1.6568
38 N A -1.9274
39 T A 0.0000
40 S A -1.1676
41 T A 0.0000
42 L A 0.0000
43 R A -2.6409
44 S A -1.5144
45 V A 0.0000
46 L A 0.0000
47 R A -2.9732
48 T A -2.1678
49 G A -1.4236
50 V A -1.1208
51 S A -0.9083
52 Q A -1.0465
53 Q A -1.2016
54 I A -0.2467
55 A A 0.0000
56 S A -0.9511
57 S A -0.8672
58 V A 0.0000
59 V A 0.0000
60 Q A -2.1879
61 R A -2.1848
62 T A 0.0000
63 I A 0.0000
64 Q A -2.4898
65 T A -1.6180
66 L A 0.0000
67 A A 0.0000
68 S A -1.3382
69 N A -1.5360
70 L A -0.7229
71 G A -0.8519
72 I A -1.0702
73 D A -2.3266
74 G A -2.3447
75 N A -2.7509
76 N A -2.1205
77 L A 0.0000
78 S A -2.4039
79 R A -2.5092
80 I A -1.1027
81 A A 0.0000
82 L A -1.1189
83 Q A -1.6743
84 A A 0.0000
85 I A 0.0000
86 S A -1.2673
87 Q A -1.5468
88 V A 0.0000
89 P A -0.9452
90 A A -0.9860
91 G A -1.4094
92 S A -1.6214
93 D A -2.7436
94 T A -2.2674
95 S A -1.6235
96 A A -1.0558
97 Y A 0.0000
98 A A 0.0000
99 Q A -0.4813
100 A A 0.0000
101 F A 0.0000
102 S A 0.0000
103 T A 0.0000
104 A A 0.0000
105 L A 0.0000
106 V A 0.0000
107 T A -0.3387
108 G A -0.8424
109 G A -0.6425
110 V A 0.0000
111 L A 0.0000
112 N A -1.4323
113 A A -1.3145
114 N A -1.8794
115 N A -1.5412
116 V A 0.0000
117 D A -2.2661
118 T A -1.1748
119 L A -0.6747
120 G A 0.0000
121 S A -1.0653
122 Q A -1.0346
123 V A 0.0000
124 L A 0.0000
125 S A -0.9293
126 A A 0.0000
127 V A 0.0000
128 L A 0.0000
129 N A -1.0612
130 G A 0.0000
131 V A 0.0000
132 S A -1.2227
133 S A -1.1876
134 A A 0.0000
135 A A 0.0000
136 Q A -1.8530
137 G A -1.2302
138 L A -0.3791
139 G A -0.9245
140 I A -0.9085
141 N A -1.8630
142 V A -1.5989
143 D A -2.4252
144 T A -1.7256
145 G A -1.5088
146 S A -1.4830
147 V A 0.0000
148 Q A -2.2191
149 S A -1.5101
150 D A 0.0000
151 I A -1.4681
152 R A -2.2590
153 S A -1.4810
154 S A 0.0000
155 S A -1.1215
156 S A -0.9888
157 S A -0.9442
158 L A 0.0000
159 S A -1.0378
160 T A -0.6587
161 S A -0.4844
162 S A -0.7523
163 S A -0.5393
164 S A -0.2118
165 A A 0.3222
166 S A 0.4794
167 F A 1.3932
168 S A 0.0535
169 Q A -0.9572
170 T A -0.7106
171 S A -0.8081
172 G A -0.6887
173 A A -0.2446
174 A A -0.1523
175 S A -0.2195
176 T A -0.2998
177 T A -0.0013
178 G A 0.3943
179 F A 1.5617
180 T A 0.5283
181 G A -0.1307
182 A A -0.5090
183 G A -0.4996
184 G A -0.1003
185 Y A 0.7042
186 P A 0.0499
187 G A -0.5554
188 G A -0.7161
189 A A -0.5427
190 G A -0.3428
191 P A 0.1453
192 L A 0.9904
193 G A -0.1265
194 G A -0.2220
195 G A -0.0411
196 V A 1.1801
197 G A 0.4929
198 S A 0.6749
199 L A 1.0914
200 T A 0.2605
201 G A -0.7694
202 Q A -1.1692
203 T A -0.4559
204 S A 0.1589
205 F A 1.1741
206 G A -0.2226
207 Q A -1.1495
208 T A -0.5537
209 S A -0.3763
210 G A 0.1316
211 F A 1.5286
212 T A 0.6010
213 S A 0.0404
214 T A -0.1662
215 A A -0.4294
216 G A -0.8298
217 A A -0.9454
218 Q A -1.6477
219 G A -1.4280
220 G A -1.2927
221 F A -0.7427
222 G A -0.7382
223 P A -0.7468
224 T A -0.5795
225 T A -0.5444
226 G A -0.6872
227 A A -0.5211
228 Q A -0.7189
229 S A -0.5783
230 A A -0.3236
231 L A 0.0000
232 I A 0.0000
233 S A -0.5183
234 R A -0.9285
235 I A 0.0000
236 A A 0.0000
237 N A -1.8333
238 A A 0.0000
239 L A 0.0000
240 A A -1.7064
241 N A -1.9517
242 T A 0.0000
243 S A -1.1365
244 T A 0.0000
245 L A 0.0000
246 R A -2.6614
247 S A -1.5254
248 V A 0.0000
249 L A 0.0000
250 R A -3.0509
251 T A -2.1947
252 G A -1.4112
253 V A -1.2216
254 S A -1.0044
255 Q A -1.1049
256 Q A -1.4114
257 T A -0.6854
258 A A 0.0000
259 S A -1.0747
260 S A -0.9728
261 V A 0.0000
262 V A 0.0000
263 Q A -2.0894
264 R A -2.2353
265 T A 0.0000
266 I A 0.0000
267 Q A -2.4871
268 T A -1.6010
269 L A 0.0000
270 A A 0.0000
271 S A -1.3352
272 N A -1.5303
273 L A -0.7111
274 G A -0.8361
275 I A -0.9914
276 D A -2.2938
277 G A -2.3031
278 N A -2.7328
279 N A -2.1180
280 L A 0.0000
281 S A -2.3805
282 R A -2.5185
283 I A -1.1871
284 A A 0.0000
285 L A -1.1329
286 Q A -1.7450
287 A A 0.0000
288 I A 0.0000
289 S A -1.3436
290 Q A -1.6591
291 V A 0.0000
292 P A -0.9529
293 A A -0.9563
294 G A -1.3771
295 S A -1.6127
296 D A -2.7663
297 T A -2.3027
298 S A -1.6901
299 A A -1.1227
300 Y A 0.0000
301 A A 0.0000
302 Q A -0.6218
303 A A 0.0000
304 F A 0.0000
305 S A 0.0000
306 T A 0.0000
307 A A 0.0000
308 L A 0.0000
309 V A 0.0000
310 T A -0.1923
311 G A -0.6820
312 G A -0.5410
313 V A 0.0000
314 L A 0.0000
315 N A -1.2272
316 A A -1.2209
317 N A -1.8543
318 N A -1.4354
319 V A 0.0000
320 D A -2.3152
321 T A -1.2707
322 L A -0.6339
323 G A 0.0000
324 S A -1.0378
325 Q A -0.9926
326 V A 0.0000
327 L A 0.0000
328 S A -0.7854
329 A A 0.0000
330 V A 0.0000
331 L A 0.0000
332 N A -0.7917
333 G A 0.0000
334 V A 0.0000
335 S A -1.1412
336 S A -1.1282
337 A A 0.0000
338 A A 0.0000
339 Q A -1.7657
340 G A -1.1294
341 L A -0.2202
342 G A -0.7963
343 I A -0.8039
344 N A -1.8152
345 V A -1.5851
346 D A -2.3549
347 T A -1.5675
348 G A -1.3305
349 S A -1.3049
350 V A 0.0000
351 Q A -1.6683
352 S A -1.2344
353 D A 0.0000
354 I A -1.2444
355 R A -2.1175
356 S A -1.4039
357 S A 0.0000
358 S A -1.1263
359 S A -0.8059
360 S A -0.9936
361 L A 0.0000
362 S A -1.0595
363 T A -0.4507
364 S A -0.5053
365 S A -0.7546
366 S A -0.4870
367 S A -0.1710
368 A A 0.3246
369 S A 0.4838
370 F A 1.3961
371 S A 0.0519
372 Q A -0.9668
373 T A -0.7113
374 S A -0.8191
375 G A -0.7256
376 A A -0.2543
377 A A -0.1838
378 S A -0.2756
379 T A -0.3025
380 T A -0.0050
381 G A 0.3856
382 F A 1.5714
383 T A 0.6695
384 G A -0.1740
385 A A -0.5307
386 G A -0.5030
387 G A -0.1011
388 Y A 0.7466
389 P A 0.0515
390 G A -0.5274
391 G A -0.8204
392 A A -0.5670
393 G A -0.3762
394 P A 0.1566
395 L A 0.9768
396 G A -0.0209
397 G A -0.2024
398 G A -0.0437
399 V A 1.1751
400 G A 0.4854
401 S A 0.6956
402 L A 1.0977
403 T A 0.2558
404 G A -0.7693
405 Q A -1.1581
406 T A -0.5629
407 S A 0.1564
408 F A 1.1635
409 G A -0.2169
410 Q A -1.1440
411 T A -0.5631
412 S A -0.3791
413 G A 0.1342
414 F A 1.4073
415 T A 0.6013
416 S A 0.0205
417 T A -0.1668
418 A A -0.4674
419 G A -0.7911
420 A A -0.9660
421 Q A -1.6134
422 G A -1.3939
423 G A -1.1204
424 F A -0.6374
425 G A -0.6672
426 P A -0.7157
427 T A -0.4673
428 T A -0.5731
429 G A -0.6700
430 A A -0.5708
431 Q A -0.8973
432 S A -0.6060
433 A A -0.3941
434 L A 0.0000
435 I A 0.0000
436 S A -0.5188
437 R A -0.9177
438 I A 0.0000
439 A A 0.0000
440 N A -1.4847
441 A A 0.0000
442 L A 0.0000
443 A A -1.6634
444 N A -1.9090
445 T A 0.0000
446 S A -1.1523
447 T A 0.0000
448 L A 0.0000
449 R A -2.6341
450 S A -1.5305
451 V A 0.0000
452 L A 0.0000
453 R A -2.9794
454 T A -2.1495
455 G A -1.3912
456 V A -1.2001
457 S A -0.9921
458 Q A -1.0941
459 Q A -1.4002
460 T A -0.6926
461 A A 0.0000
462 S A -1.0655
463 S A -0.9796
464 V A 0.0000
465 V A 0.0000
466 Q A -2.1528
467 R A -2.2048
468 T A 0.0000
469 I A 0.0000
470 Q A -2.4847
471 T A -1.6230
472 L A 0.0000
473 A A 0.0000
474 S A -1.3344
475 N A -1.5374
476 L A -0.7138
477 G A -0.8394
478 I A -1.0399
479 D A -2.3378
480 G A -2.3569
481 N A -2.7956
482 N A -2.2398
483 L A 0.0000
484 S A -2.4320
485 R A -2.5676
486 I A -1.2627
487 A A 0.0000
488 L A -1.0994
489 Q A -1.6304
490 A A 0.0000
491 I A 0.0000
492 S A -1.2483
493 Q A -1.4831
494 V A 0.0000
495 P A -0.9077
496 A A -0.9405
497 G A -1.3713
498 S A -1.5866
499 D A -2.7191
500 T A -2.2738
501 S A -1.6469
502 A A -1.1324
503 Y A 0.0000
504 A A 0.0000
505 Q A -0.7294
506 A A 0.0000
507 F A 0.0000
508 S A 0.0000
509 T A 0.0000
510 A A 0.0000
511 L A 0.0000
512 V A 0.0000
513 T A -0.3693
514 G A -0.9551
515 G A -0.6751
516 V A 0.0000
517 L A 0.0000
518 N A -1.5563
519 A A -1.3919
520 N A -2.1878
521 N A -1.5720
522 V A 0.0000
523 D A -2.4414
524 T A -1.1732
525 L A -0.6651
526 G A 0.0000
527 S A -1.0823
528 Q A -1.0372
529 V A 0.0000
530 L A 0.0000
531 S A -0.9142
532 A A 0.0000
533 V A 0.0000
534 L A 0.0000
535 N A -1.0398
536 G A 0.0000
537 V A 0.0000
538 S A -1.2048
539 S A -1.1731
540 A A 0.0000
541 A A 0.0000
542 Q A -1.7879
543 G A -1.1355
544 L A -0.2543
545 G A -0.8336
546 I A -0.8726
547 N A -1.8437
548 V A -1.5982
549 D A -2.4136
550 T A -1.6934
551 G A -1.4683
552 S A -1.4413
553 V A 0.0000
554 Q A -2.1229
555 S A -1.4371
556 D A 0.0000
557 I A -1.4486
558 R A -2.2371
559 S A -1.4629
560 S A 0.0000
561 S A -1.1766
562 S A -0.8378
563 S A -0.9943
564 L A 0.0000
565 S A -1.0781
566 T A -0.6617
567 S A -0.5455
568 S A -0.9126
569 S A -0.4971
570 S A -0.1719
571 A A 0.2967
572 S A 0.4816
573 F A 1.3983
574 S A 0.0521
575 Q A -0.9680
576 T A -0.7111
577 S A -0.8168
578 G A -0.7184
579 A A -0.2535
580 A A -0.1791
581 S A -0.3208
582 T A -0.3017
583 T A -0.0083
584 G A 0.3735
585 F A 1.5563
586 T A 0.5596
587 G A -0.1113
588 A A -0.5171
589 G A -0.4978
590 G A -0.0977
591 Y A 0.6910
592 P A 0.0328
593 G A -0.5491
594 G A -0.7117
595 A A -0.5537
596 G A -0.3948
597 P A 0.1244
598 L A 0.9563
599 G A -0.0664
600 G A -0.2012
601 G A -0.0446
602 V A 1.1757
603 G A 0.4859
604 S A 0.7027
605 L A 1.2217
606 T A 0.1540
607 G A -0.8066
608 Q A -1.5245
609 T A -0.4804
610 S A 0.1158
611 F A 1.3197
612 G A -0.1823
613 Q A -1.1801
614 T A -0.5731
615 S A -0.3731
616 G A 0.1433
617 F A 1.5424
618 T A 0.6111
619 S A 0.1561
620 T A -0.0404
621 A A -0.4235
622 G A -0.8208
623 A A -0.9349
624 Q A -1.6486
625 G A -1.3378
626 G A -1.2294
627 F A -0.8574
628 G A -0.7790
629 P A -0.7961
630 T A -0.5505
631 T A -0.6138
632 G A -0.7023
633 A A -0.6115
634 Q A -1.1189
635 S A -0.9164
636 A A -0.7446
637 L A -1.0443
638 I A 0.0000
639 S A -1.4827
640 R A -2.3700
641 I A 0.0000
642 A A 0.0000
643 N A -2.3085
644 A A -1.4348
645 L A 0.0000
646 A A -1.9380
647 N A -1.9809
648 T A -1.2685
649 S A -1.0865
650 T A -1.1598
651 L A 0.0000
652 R A -2.8992
653 S A -1.2241
654 V A 0.0000
655 L A 0.0000
656 R A -3.1385
657 T A -2.2039
658 G A -1.3895
659 V A -1.1940
660 S A -0.9809
661 Q A -1.0685
662 Q A -1.3901
663 T A -0.4841
664 A A 0.0000
665 S A -1.0672
666 S A -0.9327
667 V A 0.0000
668 V A 0.0000
669 Q A -2.1923
670 R A -2.1412
671 T A 0.0000
672 I A 0.0000
673 Q A -2.4635
674 T A -1.6749
675 L A 0.0000
676 A A 0.0000
677 S A -1.3330
678 N A -1.5261
679 L A -0.6990
680 G A -0.8310
681 I A -1.0496
682 D A -2.3323
683 G A -2.3655
684 N A -2.8070
685 N A -2.2418
686 L A 0.0000
687 S A -2.4507
688 R A -2.5866
689 I A -1.2775
690 A A 0.0000
691 L A -1.1380
692 Q A -1.6864
693 A A 0.0000
694 I A 0.0000
695 S A -1.2528
696 Q A -1.6005
697 V A 0.0000
698 P A -0.9241
699 A A -0.9279
700 G A -1.3288
701 S A -1.5714
702 D A -2.7415
703 T A -2.3355
704 S A -1.6858
705 A A -1.0905
706 Y A 0.0000
707 A A 0.0000
708 Q A -0.7821
709 A A 0.0000
710 F A 0.0000
711 S A 0.0000
712 T A 0.0000
713 A A 0.0000
714 L A 0.0000
715 V A 0.0000
716 T A -0.4106
717 G A -0.9049
718 G A -0.6822
719 V A 0.0000
720 L A 0.0000
721 N A -1.5261
722 A A -1.3280
723 N A -2.1296
724 N A -1.4946
725 V A -1.3440
726 D A -2.1604
727 T A -1.1266
728 L A -0.6279
729 G A 0.0000
730 S A -0.7189
731 Q A -0.9970
732 V A 0.0000
733 L A -0.1153
734 S A -0.4948
735 A A 0.0000
736 V A 0.0000
737 L A -0.4319
738 N A -1.1989
739 G A 0.0000
740 V A 0.0000
741 S A -0.7628
742 S A -1.0038
743 A A 0.0000
744 A A 0.0000
745 Q A -0.8955
746 G A -0.7368
747 L A 0.3538
748 G A 0.2190
749 I A 1.5013
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Laboratory of Theory of Biopolymers 2018