Project name: remove411_422

Status: done

Started: 2026-05-26 09:23:26
Settings
Chain sequence(s) A: MEHSKQIRILLLNEMEKLEKTLFRLEQGFELQFRLGPTLQGKAVTVYTNYPLPGEAFNREKFRSLDWENPTEREDDSDKYCKLHLQQSGSFQYYFLQGNEKSGGGYIVVDPILRIGVDNHVLPLDCVTLQTFLAKCLGPFDEWESRLRVAKESGYNMIHFTPLQTLGLSRSCYSLADQLELNPDFSRPSKRYTWSDVGQLVEKLKREWNILCITDVVYNHTATNSKWILEHPESAYNLVNSPHLKPAWVLDRALWHFSCDVADGKYREKGVPALIENDQHMNCIRKIIWEDIFPRIQLWEFFQVDVHKAVEQFRRLLSQENRRVTKSEPKEHLKIIQDPEYRRRGCAVDMDTALATFIPHDNGPAAIEECCNWFRKRLEELNSEKHHLTSCHQEQAVNCLLGNVFYERLAYPLVTRYFTFPFGEMALSAEEALIHLPDKACFLMAHNGWVMGDDPLRNFAEPGSDVYLRRELICWGDSVKLRYGNKPEDCPYLWAHMKKYTEITATHFQGVRLDNCHSTPLHVAEYMLDAARKLQPNLYVVAELFTGSEELDNIFVTRLGISSLIREAMSAYNSHEEGRLVYRYGGEPVGSFVQPCLRPLMPAIAHALFMDITHDNECPIVHRSAYDALPSTTVVSMACCASGSTRGYDELVPHQISVVAEERFYTKWNPGASPADTGDVNVHSGIIAARCAINRLHQELGAKGFIQVYVDQVDEDIVAVTRHSPSIHQSVVAVSRTAFRNPKTSFYSKEVPQMCIPGKIEEVVLEARTIERNTKPYKKDENSINGMPNMTVELREHIQLHESKIVRQAGVATKGPNEYIQEIEFENLSPGSVIIFRVSLDPHAQVAVGILRNHLTQFSSHFKSGSLAVDNADPILKIPFASIASKLTLAELNQVLYRCESEEQEDGGGCYDIPNWSSLKYAGLQGLMSVLAEIRPKNDLGHPFCENLRSGDWMIDYVSGRLISRSGSIAEVGKWLQAMFFYLKQIPRYLIPCYFDAILIGAYTTLLDVAWKQMSSFVQNGSTFVKHLSLGSVQMCGVGKCPCLPLLSPSLLDVPCRLNEITKEKEQCCASLAAGLPHFSSGLFRCWGRDTFIALRGMLLVTGRYLEARNIILAFASTLRHGLIPNLLGEGTYARYNCRDAVWWWLQCIQDYCRTVPNGLDILKCPVSRMYPTDDSAPLPAGTLDQPLFEVIQEAMQRHMQGIQFRERNAGPQIDRNMKDEGFNITAGIDEETGFVYGGNRFNCGTWMDKMGESDRARNRGIPATPRDGSAVEIVGLCKSAVRWLLELSKKNIFPYHEVRVKRHGKVVAVSYDEWNRKIQNNFEKLFHVSEDPSDPNEKHPNLVHKRGIYKDSYGASSPWCDYQLRPNFTIAMVVAPELFTAEKAWKALEIAEKKLLGPLGMKTLDPDDMVYCGVYDNALDNDNYNLARGFNYHQGPEWLWPIGYFLRAKLYFSKMMGPETAAKTVFLVKNVLSRHYVHLERSPWKGLPELTNENGQYCPFSCETQAWSMAVVLETLYDL
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                                          (00:38:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:41)
Show buried residues

Minimal score value
-4.3214
Maximal score value
1.3793
Average score
-0.6406
Total score value
-973.6815

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 -0.1341
2 E A -2.1102
3 H A -2.2493
4 S A -1.7792
5 K A -2.0756
6 Q A -0.9222
7 I A -0.0784
8 R A -0.0403
9 I A 0.0000
10 L A 0.0000
11 L A 0.4284
12 L A 0.0000
13 N A -0.5010
14 E A -0.6877
15 M A -0.1536
16 E A -1.1116
17 K A -2.3616
18 L A -1.8547
19 E A -3.0830
20 K A -2.9366
21 T A -1.6342
22 L A 0.0000
23 F A 0.0000
24 R A -0.5317
25 L A 0.0000
26 E A -1.8299
27 Q A -1.5146
28 G A -1.5406
29 F A -1.1695
30 E A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 F A 0.0000
34 R A -0.2293
35 L A -0.0753
36 G A 0.0000
37 P A -0.2934
38 T A -0.3400
39 L A 0.0000
40 Q A 0.0000
41 G A -0.3457
42 K A -0.3406
43 A A -0.3587
44 V A 0.0000
45 T A -0.7054
46 V A 0.0000
47 Y A -0.1191
48 T A 0.0000
49 N A 0.0000
50 Y A 0.0000
51 P A -0.5219
52 L A 0.0040
53 P A -0.6472
54 G A -0.7075
55 E A -0.7300
56 A A -0.8280
57 F A 0.0000
58 N A -1.9829
59 R A -1.8911
60 E A -2.8883
61 K A -2.6463
62 F A -1.0677
63 R A -0.8084
64 S A -0.5172
65 L A 0.0000
66 D A -2.0288
67 W A -1.3360
68 E A -1.8068
69 N A -2.0639
70 P A -1.5025
71 T A -2.0968
72 E A -3.0303
73 R A -2.6574
74 E A -2.2866
75 D A 0.0000
76 D A 0.0000
77 S A 0.0000
78 D A -0.9086
79 K A -1.2865
80 Y A -0.7614
81 C A 0.0000
82 K A -1.0524
83 L A 0.0000
84 H A -1.2747
85 L A 0.0000
86 Q A -1.8489
87 Q A -1.2958
88 S A 0.0000
89 G A 0.0000
90 S A 0.0000
91 F A 0.0000
92 Q A -0.7461
93 Y A 0.0000
94 Y A -0.5032
95 F A 0.0000
96 L A -1.7130
97 Q A -1.9233
98 G A -1.9874
99 N A -2.7740
100 E A -3.4229
101 K A -2.8139
102 S A -1.7388
103 G A -1.4562
104 G A -1.1767
105 G A 0.0000
106 Y A 0.0000
107 I A 0.0000
108 V A 0.0000
109 V A 0.0000
110 D A 0.0000
111 P A 0.0000
112 I A -0.0176
113 L A 0.0000
114 R A -1.6156
115 I A 0.0000
116 G A 0.0000
117 V A -0.8138
118 D A -1.8326
119 N A -1.9976
120 H A -1.0401
121 V A 0.0912
122 L A 0.0000
123 P A -0.1328
124 L A 0.0000
125 D A -0.5391
126 C A 0.0000
127 V A 0.0000
128 T A 0.0000
129 L A 0.0000
130 Q A 0.0000
131 T A 0.0000
132 F A 0.0000
133 L A 0.0000
134 A A 0.0000
135 K A 0.0000
136 C A 0.0000
137 L A 0.0000
138 G A 0.0000
139 P A -1.2017
140 F A 0.0000
141 D A -2.5056
142 E A -1.6980
143 W A 0.0000
144 E A -1.7350
145 S A -1.4429
146 R A 0.0000
147 L A 0.0000
148 R A -1.6587
149 V A 0.0000
150 A A 0.0000
151 K A -1.4979
152 E A -1.2383
153 S A 0.0000
154 G A -1.1581
155 Y A 0.0000
156 N A 0.0000
157 M A 0.0000
158 I A 0.0000
159 H A 0.0000
160 F A 0.0000
161 T A 0.0000
162 P A 0.0000
163 L A 0.0000
164 Q A 0.0000
165 T A -0.5372
166 L A -0.2488
167 G A 0.0000
168 L A 1.0833
169 S A 0.4292
170 R A -0.0348
171 S A 0.0000
172 C A 0.0000
173 Y A 0.0000
174 S A 0.0000
175 L A 0.0000
176 A A -0.7057
177 D A -1.0974
178 Q A 0.0000
179 L A -0.6386
180 E A -0.9229
181 L A 0.0000
182 N A 0.0000
183 P A -1.4451
184 D A -1.9711
185 F A 0.0000
186 S A -2.3030
187 R A -2.4795
188 P A -1.6805
189 S A -1.6898
190 K A -2.9943
191 R A -2.7396
192 Y A 0.0000
193 T A -0.9188
194 W A -0.4748
195 S A -0.8024
196 D A -1.3298
197 V A 0.0000
198 G A -1.1066
199 Q A -1.7843
200 L A -1.3809
201 V A 0.0000
202 E A -2.1268
203 K A -2.2240
204 L A 0.0000
205 K A -2.2992
206 R A -3.2050
207 E A -2.8026
208 W A 0.0000
209 N A -1.9479
210 I A 0.0000
211 L A 0.0000
212 C A 0.0000
213 I A 0.0000
214 T A 0.0000
215 D A 0.0000
216 V A 0.0000
217 V A 0.0000
218 Y A 0.0000
219 N A 0.0000
220 H A 0.0000
221 T A 0.0000
222 A A 0.0000
223 T A -0.4969
224 N A -1.0454
225 S A 0.0000
226 K A -2.2884
227 W A 0.0000
228 I A 0.0000
229 L A -1.0321
230 E A -2.1108
231 H A -1.3248
232 P A -0.8752
233 E A -1.1311
234 S A 0.0000
235 A A 0.0000
236 Y A 0.0000
237 N A 0.0000
238 L A 0.0000
239 V A 0.0903
240 N A -0.3563
241 S A 0.0000
242 P A -0.5717
243 H A -0.9106
244 L A 0.0000
245 K A -0.5057
246 P A 0.0000
247 A A 0.0000
248 W A 0.0000
249 V A 0.0000
250 L A 0.0000
251 D A 0.0000
252 R A 0.0000
253 A A 0.0000
254 L A 0.0000
255 W A -0.1321
256 H A -0.3516
257 F A 0.0000
258 S A 0.0000
259 C A -0.5850
260 D A -1.7446
261 V A 0.0000
262 A A -0.9506
263 D A -2.6118
264 G A 0.0000
265 K A -3.3170
266 Y A -2.8661
267 R A -3.8312
268 E A -3.5085
269 K A -2.9258
270 G A -2.1512
271 V A 0.0000
272 P A -1.4981
273 A A -0.2565
274 L A 1.1237
275 I A 0.0000
276 E A -2.2494
277 N A -2.5274
278 D A -3.0856
279 Q A -2.9668
280 H A -2.5767
281 M A 0.0000
282 N A -2.4443
283 C A -1.8879
284 I A 0.0000
285 R A -2.0735
286 K A -2.6739
287 I A 0.0000
288 I A 0.0000
289 W A -1.6643
290 E A -2.6332
291 D A -1.8832
292 I A 0.0000
293 F A 0.0000
294 P A -1.6111
295 R A -2.3301
296 I A 0.0000
297 Q A -1.1245
298 L A 0.0000
299 W A -0.8792
300 E A -1.3823
301 F A 0.0000
302 F A -0.6676
303 Q A -1.4152
304 V A 0.0000
305 D A -2.0127
306 V A -2.0736
307 H A -2.2029
308 K A -2.8818
309 A A 0.0000
310 V A 0.0000
311 E A -2.5292
312 Q A -2.2502
313 F A 0.0000
314 R A -2.1108
315 R A -2.4803
316 L A -1.9530
317 L A 0.0000
318 S A -2.2260
319 Q A -3.2223
320 E A -3.4745
321 N A -3.1402
322 R A -2.6353
323 R A -2.7478
324 V A -1.0086
325 T A -1.5495
326 K A -2.4054
327 S A -2.6791
328 E A -3.3661
329 P A -2.7813
330 K A -3.5067
331 E A -3.8752
332 H A -2.8717
333 L A 0.0000
334 K A -1.9001
335 I A -0.2559
336 I A 0.9012
337 Q A -0.2861
338 D A 0.0000
339 P A -0.9626
340 E A -1.9190
341 Y A -1.6189
342 R A -2.3905
343 R A -2.1889
344 R A -2.7564
345 G A -1.7931
346 C A 0.0000
347 A A -0.3474
348 V A 0.0000
349 D A -1.4239
350 M A -1.1417
351 D A -2.1498
352 T A 0.0000
353 A A 0.0000
354 L A -0.0509
355 A A -0.1647
356 T A -0.0240
357 F A 1.0626
358 I A 1.3082
359 P A 0.0000
360 H A -1.7077
361 D A -2.6327
362 N A -2.5437
363 G A -1.6185
364 P A -1.2027
365 A A -1.1549
366 A A 0.0000
367 I A -1.4899
368 E A -1.5126
369 E A -1.3869
370 C A 0.0000
371 C A 0.0000
372 N A -1.3557
373 W A -0.8069
374 F A 0.0000
375 R A -2.2649
376 K A -2.6139
377 R A -2.2954
378 L A 0.0000
379 E A -3.2534
380 E A -3.4879
381 L A 0.0000
382 N A -2.4277
383 S A -2.4106
384 E A -2.7802
385 K A -1.8076
386 H A -1.5440
387 H A -1.3841
388 L A -0.3082
389 T A 0.0000
390 S A -0.3989
391 C A 0.1195
392 H A 0.0000
393 Q A 0.0000
394 E A -1.0911
395 Q A -1.0782
396 A A 0.0000
397 V A 0.0000
398 N A -1.3338
399 C A -0.5608
400 L A 0.0000
401 L A 0.0000
402 G A 0.2575
403 N A -0.1958
404 V A 0.0000
405 F A 0.9043
406 Y A 0.6697
407 E A -1.3547
408 R A -1.5233
409 L A -0.0708
410 A A 0.4501
411 Y A 1.2380
412 P A 0.5333
413 L A 0.0000
414 V A 0.0000
415 T A -0.1702
416 R A -0.5782
417 Y A 0.0000
418 F A 0.0000
419 T A -0.1340
420 F A -0.2246
421 P A -0.3443
422 F A -0.3791
423 G A -1.1122
424 E A -1.7838
425 M A -0.6160
426 A A -0.1858
427 L A -0.3150
428 S A -0.3129
429 A A -0.1867
430 E A 0.0000
431 E A -0.3543
432 A A -0.3310
433 L A 0.0000
434 I A 0.0000
435 H A -1.2441
436 L A -0.5205
437 P A -0.9341
438 D A -1.9216
439 K A -1.2592
440 A A 0.0000
441 C A -0.2714
442 F A -0.1309
443 L A 0.0000
444 M A 0.0000
445 A A 0.0000
446 H A 0.0000
447 N A 0.0000
448 G A 0.6082
449 W A 1.1442
450 V A 0.7451
451 M A 0.8503
452 G A -0.4359
453 D A -1.0081
454 D A -1.7075
455 P A -0.5065
456 L A 0.0327
457 R A -1.3209
458 N A -1.1550
459 F A 0.0000
460 A A 0.0000
461 E A -1.4766
462 P A -1.0906
463 G A -1.0682
464 S A -1.2304
465 D A -1.3583
466 V A 0.0000
467 Y A 0.0000
468 L A 0.0000
469 R A -1.1101
470 R A 0.0000
471 E A -0.3540
472 L A 0.0000
473 I A 1.0489
474 C A 0.5303
475 W A 0.4362
476 G A -0.2729
477 D A -0.2702
478 S A 0.0000
479 V A 0.0000
480 K A 0.0000
481 L A 0.0000
482 R A -0.8851
483 Y A 0.0000
484 G A -1.7663
485 N A -2.3372
486 K A -2.4688
487 P A -1.8635
488 E A -2.6875
489 D A -2.2616
490 C A 0.0000
491 P A -1.0801
492 Y A -0.2211
493 L A 0.0000
494 W A 0.0000
495 A A -0.4994
496 H A 0.0000
497 M A 0.0000
498 K A -1.4033
499 K A -1.9459
500 Y A 0.0000
501 T A 0.0000
502 E A -1.4853
503 I A -0.6193
504 T A 0.0000
505 A A 0.0000
506 T A -0.3114
507 H A -0.5410
508 F A 0.0000
509 Q A -0.5504
510 G A 0.0000
511 V A 0.0000
512 R A 0.0000
513 L A 0.0000
514 D A 0.0000
515 N A -0.2116
516 C A 0.0000
517 H A 0.1007
518 S A -0.0909
519 T A 0.0000
520 P A -0.2691
521 L A 0.1433
522 H A -0.6084
523 V A 0.0000
524 A A 0.0000
525 E A 0.0000
526 Y A -0.0142
527 M A 0.0000
528 L A 0.0000
529 D A -0.6348
530 A A -0.9805
531 A A 0.0000
532 R A 0.0000
533 K A -1.6400
534 L A -0.3068
535 Q A -0.6708
536 P A -0.7609
537 N A -0.6771
538 L A 0.0000
539 Y A 0.0000
540 V A 0.0000
541 V A 0.0000
542 A A 0.0000
543 E A 0.0000
544 L A 0.0000
545 F A 1.1153
546 T A -0.2995
547 G A -0.8111
548 S A -1.4638
549 E A -2.5270
550 E A -3.2554
551 L A -1.4837
552 D A -1.3976
553 N A -1.6697
554 I A 0.0000
555 F A 0.0000
556 V A 0.0000
557 T A 0.0000
558 R A -0.9090
559 L A 0.0000
560 G A 0.0000
561 I A 0.0000
562 S A 0.0000
563 S A 0.0000
564 L A 0.0000
565 I A 0.0000
566 R A -0.4715
567 E A -0.5514
568 A A 0.0000
569 M A -0.1853
570 S A -0.0673
571 A A 0.0000
572 Y A 0.7945
573 N A -0.5965
574 S A 0.0000
575 H A -2.2535
576 E A -1.2223
577 E A 0.0000
578 G A 0.0000
579 R A -2.4900
580 L A 0.0000
581 V A 0.0000
582 Y A -0.5571
583 R A -1.6868
584 Y A -0.6805
585 G A 0.0000
586 G A -0.5571
587 E A -0.8514
588 P A -0.0131
589 V A 0.4035
590 G A 0.0000
591 S A 0.0000
592 F A 0.0000
593 V A -0.0182
594 Q A -0.3709
595 P A -0.0924
596 C A -0.1204
597 L A 0.5541
598 R A -0.0450
599 P A -0.0661
600 L A 0.0000
601 M A -0.1284
602 P A 0.1844
603 A A 0.7465
604 I A 1.3734
605 A A 0.5587
606 H A 0.0000
607 A A 0.0000
608 L A 0.0000
609 F A 0.0000
610 M A 0.0000
611 D A 0.0000
612 I A -0.4473
613 T A 0.0000
614 H A -1.2247
615 D A -2.2342
616 N A -1.7495
617 E A -1.6598
618 C A 0.0000
619 P A 0.0000
620 I A 0.4668
621 V A 0.9437
622 H A -0.2739
623 R A 0.0000
624 S A 0.0000
625 A A 0.0000
626 Y A -0.1180
627 D A 0.0000
628 A A 0.0000
629 L A 0.0000
630 P A 0.0000
631 S A 0.0000
632 T A 0.0000
633 T A 0.0000
634 V A 0.0000
635 V A 0.0000
636 S A 0.0000
637 M A 0.0000
638 A A 0.0000
639 C A 0.0000
640 C A 0.0000
641 A A 0.0000
642 S A 0.0000
643 G A 0.0000
644 S A 0.0000
645 T A 0.0000
646 R A 0.0000
647 G A 0.0000
648 Y A 0.0000
649 D A 0.0000
650 E A 0.0000
651 L A 0.0000
652 V A 0.0000
653 P A -0.0960
654 H A -0.4711
655 Q A -1.1937
656 I A -0.7257
657 S A -0.4871
658 V A -0.0672
659 V A 0.5993
660 A A 0.0630
661 E A 0.0000
662 E A -1.5951
663 R A -1.4122
664 F A -0.3879
665 Y A 0.0000
666 T A 0.0000
667 K A -1.1694
668 W A 0.0000
669 N A -1.2064
670 P A -0.8176
671 G A -0.9071
672 A A -1.1468
673 S A -1.0747
674 P A -1.2154
675 A A -1.1296
676 D A -1.7191
677 T A -1.8419
678 G A -1.2519
679 D A -1.3058
680 V A 0.0000
681 N A 0.0000
682 V A 0.0468
683 H A -0.7010
684 S A -0.3494
685 G A 0.0000
686 I A 0.0000
687 I A 0.0000
688 A A -0.1038
689 A A 0.0000
690 R A 0.0000
691 C A -0.4493
692 A A -0.8111
693 I A 0.0000
694 N A 0.0000
695 R A -1.9508
696 L A 0.0000
697 H A 0.0000
698 Q A -1.3717
699 E A -1.3825
700 L A 0.0000
701 G A -0.7728
702 A A -0.8678
703 K A -1.6629
704 G A -0.6990
705 F A 0.0000
706 I A 0.1335
707 Q A 0.0000
708 V A 0.0000
709 Y A 1.0546
710 V A -0.1805
711 D A -1.6813
712 Q A -1.9476
713 V A -1.1657
714 D A -1.5780
715 E A -2.3533
716 D A -1.4801
717 I A 0.0000
718 V A 0.0000
719 A A 0.0000
720 V A 0.0000
721 T A 0.2327
722 R A 0.0000
723 H A 0.0000
724 S A 0.0000
725 P A 0.2580
726 S A -0.3840
727 I A 0.1909
728 H A 0.0000
729 Q A -0.3175
730 S A -0.1328
731 V A 0.0000
732 V A 0.0000
733 A A 0.0000
734 V A 0.0000
735 S A 0.0000
736 R A 0.0000
737 T A 0.0000
738 A A 0.0000
739 F A -0.4569
740 R A -1.1413
741 N A -1.2087
742 P A -0.9554
743 K A -1.7782
744 T A -0.8631
745 S A -0.0272
746 F A 1.2117
747 Y A -0.2889
748 S A -1.2392
749 K A -2.5901
750 E A -2.8872
751 V A -1.8935
752 P A -1.2915
753 Q A -1.6749
754 M A 0.0000
755 C A -0.3381
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1500 P A 0.1591
1501 F A 0.5142
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1518 Y A 0.6471
1519 D A -0.1786
1520 L A -0.0349
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Laboratory of Theory of Biopolymers 2018