Project name: SUMO-GSDME

Status: done

Started: 2026-07-24 14:54:36
Settings
Chain sequence(s) A: SDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGGFAKATRNFLREVDADGDLIAVSNLNDSDKLQLLSLVTKKKRFWCWQRPKYQFLSLTLGDVLIEDQFPSPVVVESDFVKYEGKFANHVSGTLETALGKVKLNLGGSSRVESQSSFGTLRKQEVDLQQLIRDSAERTINLRNPVLQQVLEGRNEVLCVLTQKITTMQKCVISEHMQVEEKCGGIVGIQTKTVQVSATEDGNVTKDSNVVLEIPAATTIAYGVIELYVKLDGQFEFCLLRGKQGGFENKKRIDSVYLDPLVFREFAFIDMPDAAHGISSQDGPLSVLKQATLLLERNFHPFAELPEPQQTALSDIFQAVLFDDELLMVLEPVCDDLVSGLSPTVAVLGELKPRQQQDLVAFLQLVGCSLQGGCPGPEDAGSKQLFMTAYFLVSALAEMPDSAAALLGTCCKLQIIPTLCHLLRALSDDGVSDLEDPTLTPLKDTERFGIVQRLFASADISLERLKSSVKAVILKDSKVFPLLLCITLNGLCALGREHS
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                                          (00:10:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:42)
Show buried residues

Minimal score value
-4.2766
Maximal score value
1.9945
Average score
-0.9901
Total score value
-585.1702

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
54 S A -1.3752
55 D A -2.8981
56 Q A -3.2487
57 E A -3.2072
58 A A -2.2600
59 K A -2.4163
60 P A -1.6346
61 S A -1.1624
62 T A -1.7421
63 E A -2.5481
64 D A -2.2339
65 L A -0.6560
66 G A -1.7638
67 D A -3.4139
68 K A -3.9104
69 K A -4.2766
70 E A -4.1738
71 G A -2.8613
72 E A -2.8875
73 Y A -1.9691
74 I A 0.0000
75 K A -3.0788
76 L A 0.0000
77 K A -1.9241
78 V A 0.0000
79 I A -1.0417
80 G A 0.0000
81 Q A -2.3702
82 D A -2.6199
83 S A -1.9220
84 S A -1.7013
85 E A -2.2052
86 I A -1.1845
87 H A -1.9652
88 F A 0.0000
89 K A -2.5981
90 V A -2.0279
91 K A -2.3715
92 M A -2.3048
93 T A -1.5177
94 T A -1.5173
95 H A -2.5025
96 L A 0.0000
97 K A -3.0808
98 K A -3.2178
99 L A 0.0000
100 K A -2.5816
101 E A -3.5071
102 S A -2.5880
103 Y A 0.0000
104 C A 0.0000
105 Q A -2.8349
106 R A -2.9961
107 Q A -2.0854
108 G A -1.5508
109 V A -0.9766
110 P A -0.7575
111 M A -1.3175
112 N A -1.6292
113 S A -1.0852
114 L A 0.0000
115 R A -0.7295
116 F A 0.0000
117 L A -0.8803
118 F A 0.0000
119 E A -2.2726
120 G A -1.8584
121 Q A -1.5837
122 R A -1.1536
123 I A 0.0000
124 A A -1.3981
125 D A -2.5201
126 N A -2.4717
127 H A -2.1075
128 T A -2.2202
129 P A 0.0000
130 K A -3.3863
131 E A -2.9127
132 L A -1.9391
133 G A -1.9776
134 M A 0.0000
135 E A -3.5643
136 E A -3.9556
137 E A -3.8433
138 D A -2.8085
139 V A -1.3710
140 I A 0.0000
141 E A -1.4009
142 V A 0.0000
143 Y A -0.6815
144 Q A -1.1089
145 E A -1.1556
146 Q A -0.9718
147 T A -1.0765
148 G A -1.1216
149 G A 0.0000
150 F A 0.0000
151 A A -0.5512
152 K A -0.6665
153 A A 0.0000
154 T A 0.0000
155 R A -1.3626
156 N A 0.0000
157 F A 0.0000
158 L A 0.0000
159 R A -3.0394
160 E A -2.7827
161 V A -1.0838
162 D A -2.0475
163 A A -2.3265
164 D A -3.1924
165 G A -2.9453
166 D A -2.5475
167 L A -1.1356
168 I A -0.7358
169 A A -0.5004
170 V A 0.0000
171 S A -0.4980
172 N A -0.8779
173 L A 0.0000
174 N A -1.6195
175 D A -1.8600
176 S A 0.0000
177 D A -2.7721
178 K A -2.3083
179 L A 0.0000
180 Q A -1.8027
181 L A -0.7329
182 L A 0.0000
183 S A 0.0000
184 L A 0.0000
185 V A 0.0000
186 T A 0.0000
187 K A 0.0000
188 K A -2.2998
189 K A -2.1124
190 R A -1.4790
191 F A -0.1692
192 W A 0.0000
193 C A 0.4076
194 W A 0.0000
195 Q A 0.0000
196 R A -2.5764
197 P A -2.2414
198 K A -2.1725
199 Y A -1.3030
200 Q A -1.4246
201 F A -0.5549
202 L A 0.0000
203 S A -0.5759
204 L A -0.4309
205 T A -0.6637
206 L A 0.0000
207 G A -1.3579
208 D A -2.1526
209 V A 0.0000
210 L A 0.0000
211 I A 0.3974
212 E A -1.8511
213 D A -2.7667
214 Q A -2.3108
215 F A -1.2418
216 P A -0.4740
217 S A 0.1229
218 P A 0.8194
219 V A 1.6424
220 V A 1.1086
221 V A 0.2881
222 E A -1.8966
223 S A -1.8207
224 D A -2.2545
225 F A -0.9007
226 V A -0.2065
227 K A -1.7725
228 Y A 0.0000
229 E A -2.6719
230 G A 0.0000
231 K A -2.9675
232 F A -1.9505
233 A A -1.2712
234 N A -0.9449
235 H A -0.4426
236 V A 0.8896
237 S A -0.1325
238 G A -0.6275
239 T A -0.7544
240 L A -0.8213
241 E A -2.0043
242 T A -0.5788
243 A A 0.1666
244 L A 0.8151
245 G A -0.7692
246 K A -1.8918
247 V A -0.7646
248 K A -1.5686
249 L A 0.3573
250 N A -0.6716
251 L A 0.7330
252 G A -0.4021
253 G A -1.2782
254 S A -1.1691
255 S A -2.0412
256 R A -2.3267
257 V A -1.8797
258 E A -3.0087
259 S A 0.0000
260 Q A -2.5555
261 S A 0.0000
262 S A -1.5654
263 F A 0.0000
264 G A 0.0000
265 T A -0.9806
266 L A 0.0000
267 R A -1.4694
268 K A -1.8430
269 Q A -1.6976
270 E A -1.1454
271 V A 0.0000
272 D A 0.0817
273 L A -0.3021
274 Q A -1.3712
275 Q A -0.9715
276 L A 0.0000
277 I A -0.9918
278 R A -2.2752
279 D A -1.5536
280 S A 0.0000
281 A A -1.6958
282 E A -2.2200
283 R A -1.3118
284 T A -0.8442
285 I A 0.0000
286 N A -1.0246
287 L A -0.9728
288 R A -2.0607
289 N A -1.5846
290 P A -1.0213
291 V A -0.2833
292 L A 0.0000
293 Q A -2.0249
294 Q A -2.1836
295 V A 0.0000
296 L A -1.8170
297 E A -3.0135
298 G A -2.6584
299 R A -3.3804
300 N A -2.9637
301 E A -2.5175
302 V A 0.0000
303 L A 0.0000
304 C A 0.0000
305 V A 0.0000
306 L A 0.0000
307 T A 0.0000
308 Q A -1.1445
309 K A -0.9779
310 I A 0.0000
311 T A 0.0000
312 T A 0.0000
313 M A -0.1907
314 Q A -1.0144
315 K A -2.0105
316 C A 0.0000
317 V A 0.0000
318 I A 0.0000
319 S A -0.4688
320 E A -0.7948
321 H A -0.5594
322 M A -0.3675
323 Q A -0.4857
324 V A -0.1289
325 E A -1.7478
326 E A -3.0601
327 K A -2.1835
328 C A -1.7234
329 G A -1.0661
330 G A -0.3640
331 I A 1.4427
332 V A 0.0194
333 G A -1.0198
334 I A -0.6671
335 Q A -0.9532
336 T A -0.8988
337 K A -1.6541
338 T A 0.0000
339 V A 0.0000
340 Q A -1.1424
341 V A 0.0000
342 S A -1.0106
343 A A -1.4358
344 T A -2.2379
345 E A -3.2126
346 D A -3.2013
347 G A -2.4400
348 N A -2.3819
349 V A -1.6461
350 T A -1.6367
351 K A -2.7686
352 D A -2.8023
353 S A -1.8395
354 N A -1.7073
355 V A -0.7244
356 V A -0.4197
357 L A 0.0000
358 E A -0.9583
359 I A 0.0000
360 P A -0.8900
361 A A -0.6016
362 A A -0.3396
363 T A 0.0000
364 T A 0.0000
365 I A 0.0000
366 A A 0.0000
367 Y A 0.0000
368 G A 0.0000
369 V A 0.0106
370 I A 0.2728
371 E A -0.2851
372 L A 0.0000
373 Y A -0.6823
374 V A 0.0000
375 K A -1.4317
376 L A -1.1017
377 D A -1.9156
378 G A 0.0000
379 Q A -1.9870
380 F A -1.2539
381 E A -0.8606
382 F A 0.2256
383 C A -0.1360
384 L A 1.0559
385 L A 0.5363
386 R A -1.7278
387 G A -2.1454
388 K A -2.2698
389 Q A -1.9172
390 G A 0.0000
391 G A -1.1572
392 F A -0.8568
393 E A -1.8093
394 N A -3.2854
395 K A -3.5434
396 K A -3.5921
397 R A -2.8117
398 I A -0.2090
399 D A -1.0799
400 S A 0.1629
401 V A 1.3286
402 Y A 0.7777
403 L A 0.3771
404 D A -0.7834
405 P A 0.0000
406 L A 0.4143
407 V A -0.1707
408 F A 0.0000
409 R A -1.3655
410 E A -0.7895
411 F A 0.0000
412 A A 0.0000
413 F A 1.8760
414 I A 1.9945
415 D A -0.3326
416 M A -0.1156
417 P A -1.6864
418 D A -3.0171
419 A A -2.2438
420 A A -1.2775
421 H A -1.5235
422 G A -0.2962
423 I A 1.3001
424 S A -0.2112
425 S A -0.8643
426 Q A -1.9641
427 D A -2.5961
428 G A -2.2667
429 P A -1.5072
430 L A 0.0000
431 S A -1.9343
432 V A -0.6139
433 L A 0.0000
434 K A -1.1788
435 Q A -0.9119
436 A A 0.0000
437 T A 0.0000
438 L A -0.5903
439 L A -0.7212
440 L A 0.0000
441 E A -2.5388
442 R A -2.6955
443 N A -1.6147
444 F A 0.0000
445 H A -2.3320
446 P A -1.4457
447 F A 0.0000
448 A A -2.1155
449 E A -2.2674
450 L A -1.5258
451 P A -1.6758
452 E A -2.6480
453 P A -1.3901
454 Q A -1.4433
455 Q A -1.8149
456 T A -1.6409
457 A A -1.1496
458 L A 0.0000
459 S A -1.3171
460 D A -2.0098
461 I A 0.0000
462 F A 0.0000
463 Q A -0.7221
464 A A -0.2885
465 V A 0.0000
466 L A 0.0000
467 F A 0.8418
468 D A -0.2935
469 D A -1.4184
470 E A -2.1855
471 L A 0.0000
472 L A 0.0000
473 M A -0.2472
474 V A 0.0000
475 L A 0.0000
476 E A -0.2533
477 P A -0.3157
478 V A 0.0000
479 C A 0.0000
480 D A -0.3262
481 D A -0.1173
482 L A 0.0000
483 V A 0.1537
484 S A -0.0768
485 G A -0.0449
486 L A 0.8232
487 S A 0.2068
488 P A 0.3816
489 T A 1.0092
490 V A 1.6959
491 A A 0.6041
492 V A 0.5217
493 L A 0.0962
494 G A -0.7226
495 E A -1.7811
496 L A 0.0000
497 K A -3.2404
498 P A -2.6614
499 R A -3.1161
500 Q A 0.0000
501 Q A -2.2850
502 Q A -2.3469
503 D A -1.9382
504 L A 0.0000
505 V A -0.4540
506 A A -0.6238
507 F A 0.0000
508 L A 0.0000
509 Q A -1.0737
510 L A -0.4673
511 V A 0.0000
512 G A -1.0434
513 C A 0.0000
514 S A -0.7733
515 L A -0.3417
516 Q A -1.3312
517 G A -0.9350
518 G A -0.7095
519 C A -0.5995
520 P A -1.2332
521 G A -1.5211
522 P A -1.4225
523 E A -2.7792
524 D A -2.6609
525 A A -1.6539
526 G A -1.4304
527 S A -1.3182
528 K A -1.3367
529 Q A -0.8839
530 L A 0.0000
531 F A 0.0000
532 M A 0.0000
533 T A 0.0000
534 A A 0.0000
535 Y A 0.0000
536 F A 0.0000
537 L A 0.0000
538 V A 0.0000
539 S A 0.0000
540 A A 0.0000
541 L A 0.0000
542 A A -0.2402
543 E A 0.0000
544 M A 0.0000
545 P A -0.2641
546 D A -0.9097
547 S A -0.8194
548 A A 0.0000
549 A A 0.0000
550 A A -0.0644
551 L A 0.0000
552 L A 0.0000
553 G A 0.0000
554 T A 0.0000
555 C A 0.0000
556 C A -1.0361
557 K A -1.6870
558 L A -0.8403
559 Q A -1.8664
560 I A 0.0000
561 I A 0.0000
562 P A -0.8717
563 T A 0.0000
564 L A 0.0000
565 C A 0.0000
566 H A -0.5762
567 L A 0.0000
568 L A 0.0000
569 R A -1.3179
570 A A -1.1139
571 L A 0.0000
572 S A -1.9013
573 D A -3.0301
574 D A -2.5800
575 G A 0.0000
576 V A -1.1264
577 S A 0.0000
578 D A -2.6902
579 L A 0.0000
580 E A -2.9541
581 D A -2.0543
582 P A -1.2221
583 T A -0.6693
584 L A 0.0000
585 T A -1.1901
586 P A -1.1558
587 L A 0.0000
588 K A -2.5275
589 D A -2.0476
590 T A -1.8344
591 E A -2.4399
592 R A -1.8579
593 F A 0.0000
594 G A -1.3108
595 I A 0.0000
596 V A 0.0000
597 Q A -1.4013
598 R A -0.9645
599 L A 0.0000
600 F A 0.0000
601 A A 0.1728
602 S A -0.1320
603 A A 0.0000
604 D A 0.0000
605 I A 0.0000
606 S A -0.1336
607 L A 0.0000
608 E A -2.0390
609 R A -2.0183
610 L A -1.3253
611 K A -2.0163
612 S A -2.0671
613 S A -2.0987
614 V A 0.0000
615 K A -1.3349
616 A A 0.0000
617 V A 0.6036
618 I A 0.4821
619 L A 0.5999
620 K A -1.6489
621 D A -2.5796
622 S A -1.3735
623 K A -0.5939
624 V A 0.0076
625 F A 0.3648
626 P A 0.0000
627 L A 0.3650
628 L A 0.0000
629 L A 0.0000
630 C A 0.0000
631 I A 0.0000
632 T A 0.0000
633 L A 0.0000
634 N A 0.0000
635 G A 0.0000
636 L A 0.0000
637 C A -0.8640
638 A A -1.4457
639 L A 0.0000
640 G A -1.9733
641 R A -3.5305
642 E A -3.3048
643 H A -2.7148
644 S A -1.6595
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Laboratory of Theory of Biopolymers 2018