Project name: ENDO180

Status: done

Started: 2026-04-11 12:23:22
Settings
Chain sequence(s) A: MGPGRPAPAPWPRHLLRCVLLLGCLHLGRPGAPGDAALPEPNVFLIFSHGLQGCLEAQGGQVRVTPACNTSLPAQRWKWVSRNRLFNLGTMQCLGTGWPGTNTTASLGMYECDREALNLRWHCRTLGDQLSLLLGARTSNISKPGTLERGDQTRSGQWRIYGSEEDLCALPYHEVYTIQGNSHGKPCTIPFKYDNQWFHGCTSTGREDGHLWCATTQDYGKDERWGFCPIKSNDCETFWDKDQLTDSCYQFNFQSTLSWREAWASCEQQGADLLSITEIHEQTYINGLLTGYSSTLWIGLNDLDTSGGWQWSDNSPLKYLNWESDQPDNPSEENCGVIRTESSGGWQNRDCSIALPYVCKKKPNATAEPTPPDRWANVKVECEPSWQPFQGHCYRLQAEKRSWQESKKACLRGGGDLVSIHSMAELEFITKQIKQEVEELWIGLNDLKLQMNFEWSDGSLVSFTHWHPFEPNNFRDSLEDCVTIWGPEGRWNDSPCNQSLPSICKKAGQLSQGAAEEDHGCRKGWTWHSPSCYWLGEDQVTYSEARRLCTDHGSQLVTITNRFEQAFVSSLIYNWEGEYFWTALQDLNSTGSFFWLSGDEVMYTHWNRDQPGYSRGGCVALATGSAMGLWEVKNCTSFRARYICRQSLGTPVTPELPGPDPTPSLTGSCPQGWASDTKLRYCYKVFSSERLQDKKSWVQAQGACQELGAQLLSLASYEEEHFVANMLNKIFGESEPEIHEQHWFWIGLNRRDPRGGQSWRWSDGVGFSYHNFDRSRHDDDDIRGCAVLDLASLQWVAMQCDTQLDWICKIPRGTDVREPDDSPQGRREWLRFQEAEYKFFEHHSTWAQAQRICTWFQAELTSVHSQAELDFLSHNLQKFSRAQEQHWWIGLHTSESDGRFRWTDGSIINFISWAPGKPRPVGKDKKCVYMTASREDWGDQRCLTALPYICKRSNVTKETQPPDLPTTALGGCPSDWIQFLNKCFQVQGQEPQSRVKWSEAQFSCEQQEAQLVTITNPLEQAFITASLPNVTFDLWIGLHASQRDFQWVEQEPLMYANWAPGEPSGPSPAPSGNKPTSCAVVLHSPSAHFTGRWDDRSCTEETHGFICQKGTDPSLSPSPAALPPAPGTELSYLNGTFRLLQKPLRWHDALLLCESRNASLAYVPDPYTQAFLTQAARGLRTPLWIGLAGEEGSRRYSWVSEEPLNYVGWQDGEPQQPGGCTYVDVDGAWRTTSCDTKLQGAVCGVSSGPPPPRRISYHGSCPQGLADSAWIPFREHCYSFHMELLLGHKEARQRCQRAGGAVLSILDEMENVFVWEHLQSYEGQSRGAWLGMNFNPKGGTLVWQDNTAVNYSNWGPPGLGPSMLSHNSCYWIQSNSGLWRPGACTNITMGVVCKLPRAEQSSFSPSALPENPAALVVVLMAVLLLLALLTAALILYRRRQSIERGAFEGARYSRSSSSPTEATEKNILVSDMEMNEQQE
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:16:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:55)
Show buried residues

Minimal score value
-3.9514
Maximal score value
5.0192
Average score
-0.6924
Total score value
-1024.0606

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 M A 0.7263
2 G A -0.4337
3 P A -0.9355
4 G A -1.5653
5 R A -2.3198
6 P A -1.3777
7 A A -0.6318
8 P A -0.4906
9 A A 0.0711
10 P A 0.0952
11 W A 0.3755
12 P A -0.8496
13 R A -1.8636
14 H A -0.8364
15 L A 0.9655
16 L A 1.5012
17 R A -0.0577
18 C A 1.4820
19 V A 2.9941
20 L A 3.6303
21 L A 3.3550
22 L A 2.6271
23 G A 1.3105
24 C A 1.5555
25 L A 1.6421
26 H A 0.3463
27 L A 0.7766
28 G A -0.8157
29 R A -2.0162
30 P A -1.3614
31 G A -1.1487
32 A A -0.9240
33 P A -1.0552
34 G A -1.4839
35 D A -1.8091
36 A A -0.5791
37 A A 0.0150
38 L A 0.9195
39 P A -0.0630
40 E A -0.8178
41 P A -0.6389
42 N A -0.5985
43 V A -0.3486
44 F A 0.0000
45 L A 0.0000
46 I A 0.0000
47 F A -0.1243
48 S A 0.0000
49 H A -1.2370
50 G A -1.2948
51 L A -0.6489
52 Q A -1.2928
53 G A 0.0000
54 C A 0.0000
55 L A 0.0000
56 E A 0.0000
57 A A 0.0000
58 Q A -2.0891
59 G A -1.5462
60 G A -1.3899
61 Q A -1.9795
62 V A 0.0000
63 R A -1.1353
64 V A -0.1434
65 T A -0.3225
66 P A -0.4390
67 A A -0.3355
68 C A -0.2802
69 N A -0.6837
70 T A -0.4330
71 S A -0.3952
72 L A -0.1033
73 P A -0.3192
74 A A -0.5879
75 Q A 0.0000
76 R A -0.4014
77 W A 0.0000
78 K A -0.2044
79 W A 0.0000
80 V A 0.0000
81 S A 0.0000
82 R A -1.2857
83 N A -1.0211
84 R A 0.0000
85 L A 0.0000
86 F A 0.0000
87 N A 0.0000
88 L A -0.0783
89 G A -0.5770
90 T A -0.7881
91 M A -0.2206
92 Q A -0.6212
93 C A 0.0000
94 L A 0.0000
95 G A 0.0000
96 T A 0.0837
97 G A -0.0599
98 W A 0.0804
99 P A -0.5557
100 G A -0.8336
101 T A -0.9058
102 N A -1.4577
103 T A -0.8243
104 T A -0.4310
105 A A -0.2119
106 S A -0.1663
107 L A -0.0805
108 G A -0.7284
109 M A 0.0000
110 Y A -0.7590
111 E A -1.7770
112 C A 0.0000
113 D A -3.0521
114 R A -3.3734
115 E A -2.9266
116 A A -1.1458
117 L A 0.3635
118 N A -0.1722
119 L A 0.0000
120 R A -1.3979
121 W A 0.0000
122 H A -1.6982
123 C A 0.0000
124 R A -2.4246
125 T A -1.5103
126 L A 0.0000
127 G A 0.0000
128 D A -1.2513
129 Q A -0.2615
130 L A 0.0000
131 S A 0.0000
132 L A 1.1333
133 L A 0.9305
134 L A 0.4518
135 G A -0.0731
136 A A -0.5632
137 R A -1.9153
138 T A -0.9401
139 S A -0.9256
140 N A -0.9628
141 I A 0.7225
142 S A -0.6100
143 K A -1.6882
144 P A -0.8998
145 G A -1.1214
146 T A -0.6096
147 L A -0.0863
148 E A -2.1787
149 R A -2.7424
150 G A -2.2541
151 D A -3.1277
152 Q A -2.8109
153 T A -2.1504
154 R A -2.9672
155 S A -2.4622
156 G A -2.4931
157 Q A -1.8144
158 W A 0.0000
159 R A -1.5257
160 I A -0.5801
161 Y A -0.1824
162 G A -0.6876
163 S A -1.4705
164 E A -2.7233
165 E A -2.4640
166 D A -1.9224
167 L A 0.0000
168 C A 0.0000
169 A A -0.5205
170 L A 0.0500
171 P A -0.2573
172 Y A -0.6974
173 H A -1.2487
174 E A -1.1113
175 V A -0.2322
176 Y A 0.0000
177 T A 0.0000
178 I A 0.0000
179 Q A -0.7311
180 G A -1.0013
181 N A -1.7136
182 S A 0.0000
183 H A -1.4349
184 G A 0.0000
185 K A -1.1562
186 P A -0.5539
187 C A 0.0000
188 T A 0.0000
189 I A 0.0000
190 P A 0.0000
191 F A 0.0000
192 K A -2.0335
193 Y A -2.2010
194 D A -2.8796
195 N A -2.6985
196 Q A -2.1160
197 W A 0.0000
198 F A -0.2217
199 H A -0.1072
200 G A 0.0946
201 C A 0.4353
202 T A -0.0003
203 S A -0.8717
204 T A -0.9233
205 G A -1.6269
206 R A -2.1762
207 E A -3.0417
208 D A -2.5020
209 G A -1.8023
210 H A -0.8757
211 L A 0.3353
212 W A 0.0000
213 C A 0.0000
214 A A 0.0000
215 T A 0.0000
216 T A -1.3336
217 Q A -1.7877
218 D A -2.6717
219 Y A -2.4335
220 G A -2.7980
221 K A -2.9890
222 D A -2.8391
223 E A -3.2224
224 R A -2.5591
225 W A -1.1684
226 G A 0.0000
227 F A 0.0000
228 C A 0.0000
229 P A 0.1115
230 I A -0.0325
231 K A -1.9031
232 S A -1.8736
233 N A -2.6868
234 D A -2.8308
235 C A -2.1230
236 E A -2.3308
237 T A -0.7616
238 F A -0.0726
239 W A 0.0000
240 D A -1.5211
241 K A -1.9548
242 D A 0.0000
243 Q A -1.2584
244 L A 0.3942
245 T A -0.6672
246 D A -2.2347
247 S A 0.0000
248 C A 0.0000
249 Y A 0.0000
250 Q A 0.0000
251 F A 0.1313
252 N A 0.0000
253 F A -0.0042
254 Q A -1.1797
255 S A 0.0000
256 T A -0.4847
257 L A 0.0000
258 S A -0.1292
259 W A 0.0000
260 R A -0.3876
261 E A -0.5920
262 A A 0.0000
263 W A 0.0000
264 A A -0.5751
265 S A 0.0000
266 C A 0.0000
267 E A -0.9948
268 Q A -0.7737
269 Q A 0.0000
270 G A -1.4792
271 A A 0.0000
272 D A -0.8855
273 L A 0.0000
274 L A 0.0000
275 S A 0.0000
276 I A 0.0000
277 T A -0.5476
278 E A -0.9711
279 I A -0.0559
280 H A -0.2080
281 E A 0.0000
282 Q A 0.0000
283 T A -0.2318
284 Y A 0.1128
285 I A 0.0000
286 N A -0.4122
287 G A -0.3272
288 L A 0.1018
289 L A 0.0000
290 T A -0.0935
291 G A -0.3298
292 Y A 0.6769
293 S A 0.1607
294 S A 0.0670
295 T A -0.0537
296 L A 0.0000
297 W A 0.0000
298 I A 0.0000
299 G A 0.0000
300 L A 0.0000
301 N A 0.0000
302 D A -0.4662
303 L A 0.0000
304 D A -0.7490
305 T A -0.4324
306 S A -0.5888
307 G A 0.0000
308 G A 0.0000
309 W A 0.0000
310 Q A 0.0000
311 W A 0.0000
312 S A 0.0000
313 D A -1.4335
314 N A -1.7379
315 S A -0.8455
316 P A -0.4659
317 L A 0.0000
318 K A -0.4070
319 Y A 0.0000
320 L A 0.0000
321 N A 0.0000
322 W A 0.0000
323 E A -1.0186
324 S A -1.2055
325 D A -1.0912
326 Q A -1.0882
327 P A 0.0000
328 D A -1.3851
329 N A -1.1396
330 P A -1.1636
331 S A -1.1087
332 E A -1.6441
333 E A -1.4111
334 N A -0.8888
335 C A 0.0000
336 G A 0.0000
337 V A 0.0000
338 I A 0.0000
339 R A -0.4842
340 T A -0.3495
341 E A -0.5979
342 S A -0.6390
343 S A -0.6269
344 G A 0.0000
345 G A 0.0000
346 W A 0.0000
347 Q A -0.6664
348 N A 0.0000
349 R A -1.1221
350 D A -1.2548
351 C A -0.7166
352 S A -0.8444
353 I A 0.0000
354 A A -0.1757
355 L A 0.0644
356 P A -0.0581
357 Y A 0.0000
358 V A 0.0000
359 C A 0.0000
360 K A -0.7698
361 K A 0.0000
362 K A -2.1168
363 P A -2.1898
364 N A -2.1100
365 A A -1.4547
366 T A -1.0606
367 A A -1.1378
368 E A -2.0136
369 P A -1.3127
370 T A -0.8404
371 P A -1.1791
372 P A -1.2551
373 D A -1.3583
374 R A -1.9674
375 W A -0.9067
376 A A -0.8156
377 N A -1.4103
378 V A -0.6685
379 K A -1.7509
380 V A -1.1546
381 E A -2.1490
382 C A -1.8282
383 E A -2.3283
384 P A -1.3679
385 S A -0.8815
386 W A 0.0000
387 Q A -1.1408
388 P A -1.2086
389 F A -0.4842
390 Q A -0.6291
391 G A -0.5122
392 H A -0.8530
393 C A 0.0000
394 Y A 0.0000
395 R A -0.8672
396 L A -0.6221
397 Q A -1.1919
398 A A -1.4425
399 E A -2.9246
400 K A -3.2816
401 R A -3.1921
402 S A -2.3287
403 W A 0.0000
404 Q A -1.9901
405 E A -2.5079
406 S A 0.0000
407 K A -1.9760
408 K A -2.4463
409 A A -1.9830
410 C A 0.0000
411 L A -0.8772
412 R A -1.9910
413 G A -1.4168
414 G A -0.7913
415 G A -0.9443
416 D A -1.0297
417 L A 0.0000
418 V A 0.0000
419 S A 0.0000
420 I A 0.0000
421 H A 0.1258
422 S A -0.1624
423 M A -0.1022
424 A A 0.0000
425 E A 0.0000
426 L A 0.0000
427 E A -0.8794
428 F A 0.0000
429 I A 0.0000
430 T A 0.0000
431 K A -1.7279
432 Q A -1.4489
433 I A 0.0000
434 K A 0.0000
435 Q A -2.5737
436 E A -2.8967
437 V A -1.9491
438 E A -2.5188
439 E A -1.4531
440 L A 0.0000
441 W A 0.0000
442 I A 0.0000
443 G A 0.0000
444 L A 0.0000
445 N A -0.4621
446 D A 0.0000
447 L A 0.1309
448 K A -1.0834
449 L A 0.0559
450 Q A -0.7424
451 M A 0.0000
452 N A 0.0000
453 F A 0.0000
454 E A -0.7845
455 W A 0.0000
456 S A -1.0205
457 D A -1.4557
458 G A -0.9338
459 S A -0.1043
460 L A 1.0476
461 V A 0.0000
462 S A 0.1715
463 F A 0.1207
464 T A 0.0000
465 H A -0.3302
466 W A 0.0000
467 H A -0.3851
468 P A -0.2036
469 F A 0.1032
470 E A 0.0000
471 P A 0.0000
472 N A 0.0000
473 N A 0.0000
474 F A 0.0000
475 R A -2.8201
476 D A -2.5290
477 S A -1.1021
478 L A 0.3348
479 E A -0.4062
480 D A -0.0653
481 C A 0.0000
482 V A 0.0000
483 T A 0.0000
484 I A 0.0000
485 W A -0.6419
486 G A 0.0000
487 P A -1.7129
488 E A -1.5910
489 G A 0.0000
490 R A 0.0000
491 W A 0.0000
492 N A -0.2776
493 D A 0.0000
494 S A -0.3203
495 P A -0.3927
496 C A 0.0000
497 N A -1.8308
498 Q A -1.6286
499 S A -2.1507
500 L A 0.0000
501 P A 0.0000
502 S A 0.0000
503 I A 0.0000
504 C A 0.0000
505 K A 0.0000
506 K A -0.6979
507 A A -0.5330
508 G A -1.2293
509 Q A -1.5080
510 L A 0.0142
511 S A -0.8567
512 Q A -1.2306
513 G A -1.1558
514 A A -1.3374
515 A A -1.7481
516 E A -3.2667
517 E A -3.6978
518 D A -2.8324
519 H A -2.1495
520 G A -2.0988
521 C A 0.0000
522 R A -2.9209
523 K A -3.0106
524 G A -1.6104
525 W A 0.0000
526 T A -1.0270
527 W A -0.5612
528 H A 0.0000
529 S A 0.0399
530 P A -0.0809
531 S A 0.0000
532 C A 0.0000
533 Y A 0.0000
534 W A -0.3812
535 L A -0.3574
536 G A 0.0000
537 E A -2.7637
538 D A -3.2176
539 Q A -2.5872
540 V A 0.0000
541 T A -1.2622
542 Y A 0.0000
543 S A -1.1757
544 E A -2.0360
545 A A 0.0000
546 R A -2.1022
547 R A -2.9689
548 L A -1.9122
549 C A 0.0000
550 T A -2.1938
551 D A -2.6893
552 H A -1.8124
553 G A -1.5643
554 S A -1.3382
555 Q A -1.2778
556 L A 0.0000
557 V A 0.0000
558 T A 0.0000
559 I A 0.0000
560 T A -0.6944
561 N A -0.8984
562 R A -1.5702
563 F A -0.6433
564 E A 0.0000
565 Q A 0.0000
566 A A -0.3793
567 F A 0.0000
568 V A 0.0000
569 S A 0.1237
570 S A 0.0000
571 L A 0.0836
572 I A 0.0000
573 Y A 0.2604
574 N A -0.9391
575 W A -1.0406
576 E A -2.1771
577 G A -1.4667
578 E A -1.1877
579 Y A -0.5340
580 F A 0.0000
581 W A 0.0000
582 T A 0.0000
583 A A 0.0000
584 L A 0.0000
585 Q A 0.0000
586 D A 0.0000
587 L A 0.9764
588 N A -0.6774
589 S A -0.5664
590 T A -0.2981
591 G A 0.0000
592 S A 0.1557
593 F A 0.0000
594 F A 0.3223
595 W A 0.0000
596 L A 0.1119
597 S A -0.7767
598 G A -1.2783
599 D A -1.9829
600 E A -2.0706
601 V A 0.0000
602 M A -0.1551
603 Y A -0.3332
604 T A 0.0000
605 H A -0.7207
606 W A 0.0000
607 N A 0.0000
608 R A -2.0652
609 D A -1.7135
610 Q A -1.0562
611 P A 0.0000
612 G A -0.5685
613 Y A -0.2304
614 S A -0.7098
615 R A -0.6251
616 G A -0.4150
617 G A -0.2875
618 C A 0.0000
619 V A 0.0000
620 A A 0.0000
621 L A 0.0000
622 A A 0.0000
623 T A 0.0000
624 G A -1.1285
625 S A -0.6101
626 A A -0.5038
627 M A 0.1027
628 G A 0.0000
629 L A -0.1020
630 W A 0.0000
631 E A -0.4505
632 V A -0.2410
633 K A -0.5538
634 N A -0.9080
635 C A -0.3087
636 T A -0.5238
637 S A -0.5057
638 F A -0.5961
639 R A -1.8398
640 A A 0.0000
641 R A 0.0000
642 Y A 0.0000
643 I A 0.0000
644 C A 0.0000
645 R A -0.5216
646 Q A -0.7437
647 S A -0.4015
648 L A -0.2312
649 G A -0.4242
650 T A -0.2303
651 P A -0.4965
652 V A -0.2150
653 T A -0.6027
654 P A -1.1699
655 E A -1.6120
656 L A -0.3057
657 P A -0.9224
658 G A -1.2570
659 P A -1.2465
660 D A -2.2246
661 P A -1.3411
662 T A -0.9063
663 P A -0.6406
664 S A -0.1661
665 L A 0.0476
666 T A -0.1403
667 G A -0.5321
668 S A -0.6635
669 C A -0.9278
670 P A -1.3190
671 Q A -1.6564
672 G A -1.0894
673 W A 0.0000
674 A A -0.3882
675 S A -0.5400
676 D A -1.1338
677 T A -1.0492
678 K A -1.9487
679 L A -1.1678
680 R A -0.9639
681 Y A -0.4003
682 C A 0.0000
683 Y A 0.0000
684 K A -0.4735
685 V A 0.2952
686 F A -0.0552
687 S A -0.7823
688 S A -1.6273
689 E A -2.3672
690 R A -1.8961
691 L A -1.5794
692 Q A -2.2582
693 D A -2.9030
694 K A -2.2933
695 K A -1.8869
696 S A 0.0000
697 W A 0.0000
698 V A -0.5816
699 Q A -1.0931
700 A A 0.0000
701 Q A 0.0000
702 G A -1.0864
703 A A -0.9549
704 C A 0.0000
705 Q A -1.9156
706 E A -2.9448
707 L A -2.1556
708 G A -1.9821
709 A A 0.0000
710 Q A -0.9368
711 L A 0.0000
712 L A 0.0000
713 S A 0.0000
714 L A 0.0000
715 A A -0.1103
716 S A -0.2220
717 Y A -0.0835
718 E A -1.3501
719 E A 0.0000
720 E A 0.0000
721 H A -0.9729
722 F A -0.6509
723 V A 0.0000
724 A A 0.0000
725 N A -1.3851
726 M A 0.0000
727 L A 0.0000
728 N A -1.3221
729 K A -1.4731
730 I A 0.7584
731 F A 0.3034
732 G A -1.2404
733 E A -2.7101
734 S A -2.2490
735 E A -2.6659
736 P A -2.3296
737 E A -2.2117
738 I A -0.2608
739 H A 0.0000
740 E A -2.7129
741 Q A -2.0106
742 H A -0.8578
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1477 Q A -3.4067
1478 Q A -3.2448
1479 E A -3.2562
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Laboratory of Theory of Biopolymers 2018