Project name: sort

Status: done

Started: 2026-03-25 15:50:20
Settings
Chain sequence(s) A: ECGRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPLVIMTFGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTESFLTSQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELKGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVCTS
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:10)
Show buried residues

Minimal score value
-4.0002
Maximal score value
2.9814
Average score
-0.7157
Total score value
-459.4714

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
52 E A -2.3712
53 C A -1.8094
54 G A -2.0595
55 R A -2.9814
56 V A -2.3082
57 R A -3.0487
58 D A -2.5586
59 F A 0.0000
60 V A 0.7534
61 A A -0.4173
62 K A -1.5479
63 L A 0.0000
64 A A -0.2807
65 N A -1.4436
66 N A -1.5260
67 T A -1.0587
68 H A -1.6720
69 Q A -1.4579
70 H A -0.6059
71 V A 0.7273
72 F A 0.0000
73 D A -1.7235
74 D A -2.6944
75 L A 0.0000
76 R A -2.7937
77 G A -1.6347
78 S A -0.8587
79 V A 0.0000
80 S A -0.1176
81 L A 0.0000
82 S A 0.0630
83 W A 0.0000
84 V A 0.0000
85 G A -1.2781
86 D A -1.6060
87 S A -0.8278
88 T A -0.9080
89 G A 0.0000
90 V A 0.0000
91 I A 0.0000
92 L A 0.0000
93 V A 0.0000
94 L A 0.0000
95 T A 0.0000
96 T A 0.0000
97 F A -0.7462
98 H A -0.9911
99 V A 0.3931
100 P A 0.9251
101 L A 1.7957
102 V A 2.9814
103 I A 2.9188
104 M A 1.9715
105 T A 1.6014
106 F A 1.4031
107 G A -0.2529
108 Q A -2.0213
109 S A 0.0000
110 K A -1.7854
111 L A 0.0000
112 Y A 0.0000
113 R A -1.7914
114 S A 0.0000
115 E A -3.2273
116 D A -3.0046
117 Y A -1.5631
118 G A 0.0000
119 K A -2.7247
120 N A -2.9507
121 F A 0.0000
122 K A -2.8533
123 D A -2.0841
124 I A -1.4888
125 T A -1.9202
126 D A -2.3203
127 L A -1.1329
128 I A 0.0000
129 N A -2.3179
130 N A -1.7455
131 T A 0.0000
132 F A 0.0000
133 I A 0.0000
134 R A 0.0000
135 T A -0.8350
136 E A -1.2271
137 F A 0.0000
138 G A -0.2668
139 M A 0.1350
140 A A 0.3894
141 I A 0.6549
142 G A 0.0000
143 P A -1.2288
144 E A -2.5544
145 N A -2.3244
146 S A -1.5273
147 G A 0.0000
148 K A -0.9357
149 V A 0.0000
150 V A 0.0000
151 L A 0.0000
152 T A 0.0000
153 A A 0.0000
154 E A 0.0000
155 V A -0.7138
156 S A 0.1112
157 G A -0.3298
158 G A -0.7675
159 S A -1.2262
160 R A -2.3749
161 G A 0.0000
162 G A 0.0000
163 R A -1.8138
164 I A 0.0000
165 F A 0.0000
166 R A -0.6498
167 S A 0.0000
168 S A -1.0815
169 D A -1.8082
170 F A -0.9613
171 A A 0.0000
172 K A -2.0101
173 N A -1.5025
174 F A -0.4135
175 V A 0.6088
176 Q A -1.0034
177 T A -1.5899
178 D A -2.5695
179 L A 0.0000
180 P A -1.5385
181 F A 0.0000
182 H A -0.7273
183 P A 0.0000
184 L A 0.5701
185 T A 0.0534
186 Q A -0.5045
187 M A 0.0000
188 M A 0.1334
189 Y A -0.1712
190 S A 0.0000
191 P A -1.4508
192 Q A -2.1879
193 N A -1.9051
194 S A -1.1960
195 D A -1.7705
196 Y A -1.2796
197 L A 0.0000
198 L A 0.0000
199 A A 0.0000
200 L A -0.2258
201 S A 0.0000
202 T A -0.4508
203 E A -2.1805
204 N A -1.3450
205 G A 0.0000
206 L A 0.0000
207 W A -0.9851
208 V A 0.0000
209 S A 0.0000
210 K A -3.0976
211 N A -2.6037
212 F A 0.0000
213 G A 0.0000
214 G A -2.5717
215 K A -3.0457
216 W A -2.4273
217 E A -2.6848
218 E A -1.8074
219 I A -1.0639
220 H A -1.2613
221 K A -2.2002
222 A A -1.2936
223 V A 0.0000
224 C A 0.0000
225 L A 0.2895
226 A A -0.1635
227 K A -0.6705
228 W A 0.0000
229 G A 0.0000
230 S A -1.6807
231 D A -2.5772
232 N A -1.6094
233 T A 0.0000
234 I A 0.0000
235 F A 0.0000
236 F A 0.0000
237 T A 0.0000
238 T A 0.0000
239 Y A -0.7386
240 A A -0.6774
241 N A -1.6587
242 G A -1.3051
243 S A -1.0634
244 C A -0.9132
245 K A -1.7304
246 A A -1.0644
247 D A -1.0657
248 L A -0.3049
249 G A -0.5205
250 A A -0.7856
251 L A 0.0000
252 E A -0.5099
253 L A 0.0000
254 W A -0.1680
255 R A -0.5471
256 T A 0.0000
257 S A -1.1038
258 D A -1.1647
259 L A -0.9272
260 G A -1.1353
261 K A -1.6867
262 S A -1.0044
263 F A -0.3300
264 K A -0.8986
265 T A -0.6532
266 I A 0.0000
267 G A 0.0000
268 V A -0.3560
269 K A -1.2963
270 I A 0.0000
271 Y A 0.1233
272 S A 0.1501
273 F A 0.0000
274 G A 0.1513
275 L A 0.0851
276 G A -0.6452
277 G A -1.9788
278 R A -2.7965
279 F A 0.0000
280 L A 0.0000
281 F A 0.0000
282 A A 0.0000
283 S A -0.3437
284 V A -0.3603
292 R A -1.1844
293 R A -1.3467
294 I A 0.0000
295 H A 0.0000
296 V A 0.0000
297 S A 0.0000
298 T A -2.1080
299 D A -2.8850
300 Q A -2.1798
301 G A 0.0000
302 D A -2.6222
303 T A -1.4472
304 W A 0.0000
305 S A 0.0000
306 M A 0.7669
307 A A 0.0000
308 Q A -0.0021
309 L A 0.0000
310 P A -0.5137
311 S A -0.7234
312 V A -0.8552
313 G A -1.5259
314 Q A -2.2483
315 E A -2.5755
316 Q A 0.0000
317 F A 0.3516
318 Y A 0.3485
319 S A 0.5335
320 I A 0.7350
321 L A 0.3673
322 A A 0.0824
323 A A -0.8418
324 N A -2.1106
325 D A -3.3709
326 D A -2.8238
327 M A 0.0000
328 V A 0.0000
329 F A 0.0000
330 M A 0.0000
331 H A 0.0000
332 V A 0.0000
333 D A -0.7576
334 E A -1.7749
335 P A -1.5634
336 G A -1.3547
337 D A -1.4997
338 T A -0.9403
339 G A -0.8082
340 F A 0.0000
341 G A 0.0000
342 T A 0.0000
343 I A 0.0000
344 F A 0.0000
345 T A 0.0000
346 S A 0.0000
347 D A 0.0000
348 D A -3.1250
349 R A -2.8932
350 G A 0.0000
351 I A -0.2775
352 V A -0.2882
353 Y A 0.0000
354 S A 0.0000
355 K A -0.2608
356 S A -0.2478
357 L A -0.7663
358 D A -1.4686
359 R A -1.5982
360 H A 0.0000
361 L A 0.0000
362 Y A -0.5521
363 T A 0.0000
364 T A -0.6871
365 T A -0.5847
366 G A -0.8763
367 G A -0.7725
368 E A -0.9254
369 T A -0.2257
370 D A 0.0000
371 F A -0.0148
372 T A -0.2667
373 N A -0.9745
374 V A 0.0000
375 T A -0.9820
376 S A 0.0000
377 L A 0.0000
378 R A -1.8227
379 G A -1.0305
380 V A 0.0000
381 Y A 0.0000
382 I A 0.0000
383 T A 0.0000
384 S A 0.0000
385 V A 0.0000
386 L A -1.2563
387 S A -2.2374
388 E A -3.1882
389 D A -3.5670
390 N A -2.7228
391 S A -1.6650
392 I A -0.5492
393 Q A -0.3903
394 T A 0.0000
395 M A 0.0000
396 I A 0.0000
397 T A 0.0000
398 F A 0.0000
399 D A 0.0000
400 Q A 0.0000
401 G A 0.0000
402 G A 0.0000
403 R A -0.9174
404 W A 0.0000
405 T A -1.1825
406 H A -1.3700
407 L A 0.0000
408 R A -2.3048
409 K A -2.8050
410 P A 0.0000
411 E A -3.6546
412 N A -3.0683
413 S A -2.7660
414 E A -2.8890
415 C A -2.7470
416 D A -3.8533
417 A A -1.8432
418 T A -1.7892
419 A A -2.7863
420 K A -3.8506
421 N A -3.6080
422 K A -4.0002
423 N A -3.7858
424 E A -3.0576
425 C A -2.2364
426 S A -1.2927
427 L A 0.0000
428 H A 0.0000
429 I A 0.0000
430 H A 0.0000
431 A A 0.0000
432 S A -0.1931
433 Y A -0.3371
434 S A 0.0000
435 I A -0.3124
436 S A -0.7985
437 Q A -1.4642
438 K A -1.9171
439 L A -0.6870
440 N A -0.9748
441 V A 0.0000
442 P A -0.2461
443 M A 0.3111
444 A A 0.3465
445 P A 0.0642
446 L A 0.1760
447 S A -0.3595
448 E A -0.7074
449 P A -1.1449
450 N A -1.4743
451 A A 0.0000
452 V A 0.0000
453 G A 0.0000
454 I A 0.0000
455 V A 0.0000
456 I A 0.0000
457 A A 0.0000
458 H A 0.0000
459 G A 0.0000
460 S A 0.0000
461 V A -0.3658
462 G A -0.7041
463 D A -0.5553
464 A A 0.8004
465 I A 2.2091
466 S A 1.1412
467 V A 1.3496
468 M A 1.5787
469 V A 0.9899
470 P A 0.0000
471 D A -0.7372
472 V A 0.0000
473 Y A 0.0000
474 I A 0.0000
475 S A 0.0000
476 D A -0.5253
477 D A -0.4137
478 G A 0.0000
479 G A 0.0000
480 Y A -0.4074
481 S A -0.9011
482 W A 0.0000
483 T A -1.2386
484 K A -1.6943
485 M A -0.6713
486 L A 0.0000
487 E A -1.9688
488 G A -1.0457
489 P A -0.7110
490 H A 0.0000
491 Y A 0.2081
492 Y A 0.0000
493 T A 0.1300
494 I A 0.0000
495 L A 0.0000
496 D A 0.0000
497 S A -1.3122
498 G A 0.0000
499 G A 0.0000
500 I A 0.0000
501 I A 0.0000
502 V A 0.0000
503 A A 0.0000
504 I A 0.0000
505 E A -1.0244
506 H A -1.0248
507 S A -1.0699
508 S A -1.1961
509 R A -2.0277
510 P A -1.2384
511 I A 0.0000
512 N A -0.8796
513 V A 0.1595
514 I A 0.0000
515 K A -0.3585
516 F A 0.0000
517 S A 0.0000
518 T A 0.0000
519 D A 0.0000
520 E A 0.0000
521 G A 0.0000
522 Q A -0.9123
523 C A -1.1332
524 W A -0.2592
525 Q A -0.5940
526 T A 0.0622
527 Y A 0.0000
528 T A -0.1588
529 F A 0.0000
530 T A -1.5998
531 R A -2.7148
532 D A -2.8910
533 P A -1.7428
534 I A 0.0000
535 Y A -0.2015
536 F A 0.2569
537 T A 0.3129
538 G A 0.2370
539 L A 0.2789
540 A A 0.0411
541 S A -0.0747
542 E A 0.0000
543 P A -1.2584
544 G A -1.3480
545 A A -1.2668
546 R A -2.1579
547 S A 0.0000
548 M A 0.0000
549 N A 0.0000
550 I A 0.0000
551 S A 0.0000
552 I A 0.0000
553 W A 0.0000
554 G A 0.0000
555 F A -0.0237
556 T A -0.5177
557 E A -0.7026
558 S A 0.3314
559 F A 2.1564
560 L A 1.9897
561 T A 0.2143
562 S A -0.4257
563 Q A -1.3900
564 W A -0.5082
565 V A 0.0000
566 S A 0.0000
567 Y A 0.0000
568 T A 0.0000
569 I A 0.0000
570 D A 0.0000
571 F A 0.0000
572 K A -3.1769
573 D A -3.5298
574 I A 0.0000
575 L A 0.0000
576 E A -3.9330
577 R A -3.5923
578 N A -3.3252
579 C A 0.0000
580 E A -3.9516
581 E A -3.7421
582 K A -3.5662
583 D A -3.2419
584 Y A 0.0000
585 T A -0.3568
586 I A 2.0101
587 W A 0.0000
588 L A 0.0929
589 A A 0.0000
590 H A -0.5484
591 S A -1.2241
592 T A -0.6772
593 D A -1.2096
594 P A -1.5268
595 E A -2.1779
596 D A -2.3116
597 Y A -0.4238
598 E A 0.0000
599 D A -2.2823
600 G A 0.0000
601 C A -0.3347
602 I A 0.0000
603 L A 0.0000
604 G A 0.0000
605 Y A 0.0178
606 K A -0.5294
607 E A 0.0000
608 Q A 0.1778
609 F A 0.0000
610 L A 0.0000
611 R A -0.3976
612 L A 0.0000
613 R A -2.8862
614 K A -3.0436
615 S A -2.1795
616 S A 0.0000
617 M A 0.0000
618 C A 0.0000
619 Q A -2.7947
620 N A -2.1389
621 G A -2.0555
622 R A -1.8732
623 D A -2.2374
624 Y A 0.0000
625 V A 0.1893
626 V A 0.9043
627 T A -0.7108
628 K A -2.0193
629 Q A -1.8173
630 P A -0.8637
631 S A -0.2442
632 I A 0.4095
633 C A 0.2415
634 L A 0.3241
635 C A 0.0000
636 S A 0.0000
637 L A -0.1393
638 E A 0.0000
639 D A 0.0000
640 F A 0.0000
641 L A 0.0000
642 C A 0.0000
643 D A -0.6495
644 F A -0.3297
645 G A -0.8847
646 Y A -0.7659
647 Y A -0.5828
648 R A -1.5339
649 P A -2.0878
650 E A -3.2062
651 N A -3.1072
652 D A -2.9918
653 S A -2.0688
654 K A -2.3508
655 C A 0.0000
656 V A -0.8647
657 E A -2.0478
658 Q A -1.2679
659 P A -1.4131
660 E A -2.2619
661 L A -0.7401
662 K A -1.8253
663 G A -1.6504
664 H A -2.0901
665 D A -2.2192
666 L A -1.4399
667 E A -0.8069
668 F A 1.5011
669 C A 1.8493
670 L A 2.3915
671 Y A 1.4574
672 G A -0.5804
673 R A -2.8553
674 E A -3.6174
675 E A -3.2113
676 H A -2.1648
677 L A 0.1900
678 T A -0.0186
679 T A 0.2466
680 N A -0.8228
681 G A 0.0000
682 Y A -0.3848
683 R A -0.7942
684 K A -1.9753
685 I A 0.0000
686 P A 0.0000
687 G A -1.8335
688 D A 0.0000
689 K A -1.8382
690 C A -1.1110
691 Q A -1.3807
692 G A -0.9307
693 G A -0.5231
694 V A -0.0651
695 N A -0.8164
696 P A -0.1641
697 V A 1.3073
707 C A 0.8119
708 T A -0.0139
709 S A -0.4688
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Laboratory of Theory of Biopolymers 2018