Project name: 8042ded805f65eb

Status: done

Started: 2026-01-14 10:41:16
Settings
Chain sequence(s) A: MTPDLLNFKKGWMSILDEPGEPPSPSLTTTSTSQWKKHWFVLTDSSLKYYRDSTAEEADELDGEIDLRSCTDVTEYAVQRNYGFQIHTKDAVYTLSAMTSGIRRNWIEALRKTVRPTSAPDVTKLSDSNKENALHSYSTQKGPLKAGEQRAGSEVISRGGPRKADGQRQALDYVELSPLTQASPQRARTPARTPDRLAKQEELERDLAQRSEERRKWFEATDSRTPEVPAGEGPRRGLGAPLTEDQQNRLSEEIEKKWQELEKLPLRENKRVPLTALLNQSRGERRGPPSDGHEALEKEVQALRAQLEAWRLQGEAPQSALRSQEDGHIPPGYISQEACERSLAEMESSHQQVMEELQRHHERELQRLQQEKEWLLAEETAATASAIEAMKKAYQEELSRELSKTRSLQQGPDGLRKQHQSDVEALKRELQVLSEQYSQKCLEIGALMRQAEEREHTLRRCQQEGQELLRHNQELHGRLSEEIDQLRGFIASQGMGNGCGRSNERSSCELEVLLRVKENELQYLKKEVQCLRDELQMMQKDKRFTSGKYQDVYVELSHIKTRSEREIEQLKEHLRLAMAALQEKESMRNSLAE
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                                          (00:19:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:30)
Show buried residues

Minimal score value
-4.9778
Maximal score value
2.2913
Average score
-1.6343
Total score value
-969.161

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 0.1191
2 T A -0.4022
3 P A -0.4203
4 D A -0.7616
5 L A 1.2535
6 L A 1.1573
7 N A 0.2553
8 F A 1.4603
9 K A -0.2195
10 K A -1.1283
11 G A -0.3636
12 W A -0.2715
13 M A 0.0000
14 S A 0.0000
15 I A 0.0000
16 L A -1.5004
17 D A -2.6134
18 E A -2.8468
19 P A -2.2754
20 G A -2.2469
21 E A -2.5019
22 P A -1.5167
23 P A -1.0144
24 S A -0.3995
25 P A -0.2443
26 S A 0.2714
27 L A 1.3174
28 T A 0.5202
29 T A 0.1252
30 T A -0.2820
31 S A -1.0389
32 T A -1.0391
33 S A -1.7595
34 Q A -2.2885
35 W A -1.8336
36 K A -2.4712
37 K A -2.4930
38 H A 0.0000
39 W A -1.1304
40 F A 0.0000
41 V A 0.0000
42 L A 0.0000
43 T A -0.6419
44 D A -1.7046
45 S A -1.6362
46 S A -1.6938
47 L A 0.0000
48 K A -1.3643
49 Y A -1.5683
50 Y A 0.0000
51 R A -2.8519
52 D A -2.3292
53 S A -1.9369
54 T A -1.9613
55 A A -2.5155
56 E A -2.6420
57 E A -2.9724
58 A A -2.1954
59 D A -2.9844
60 E A -2.9156
61 L A -1.1636
62 D A -1.6415
63 G A -1.2959
64 E A -2.0393
65 I A 0.0000
66 D A -2.3789
67 L A 0.0000
68 R A -2.6928
69 S A -2.1098
70 C A -1.7553
71 T A -1.1578
72 D A -1.0848
73 V A 0.0000
74 T A -1.0553
75 E A -1.5411
76 Y A 0.0876
77 A A -0.2388
78 V A -0.6981
79 Q A -1.6863
80 R A -1.7004
81 N A -1.4388
82 Y A -0.3243
83 G A 0.0000
84 F A 0.0000
85 Q A -0.1935
86 I A 0.0000
87 H A -0.5502
88 T A -1.6913
89 K A -2.8108
90 D A -2.4833
91 A A -0.8914
92 V A 0.3373
93 Y A 0.1360
94 T A 0.0000
95 L A 0.0000
96 S A 0.0000
97 A A 0.0000
98 M A 0.2669
99 T A 0.0502
100 S A -0.5517
101 G A -0.5187
102 I A 0.1763
103 R A -1.1892
104 R A -2.1961
105 N A -2.1705
106 W A 0.0000
107 I A 0.0000
108 E A -3.3296
109 A A 0.0000
110 L A 0.0000
111 R A -3.3173
112 K A -3.5497
113 T A -2.6670
114 V A -2.5912
115 R A -2.9628
116 P A -1.7753
117 T A -1.2281
118 S A -0.8570
119 A A -0.4401
120 P A -0.6566
121 D A -1.3225
122 V A 0.6263
123 T A -0.2862
124 K A -0.8595
125 L A 0.4229
126 S A -0.6954
127 D A -2.0937
128 S A -2.0808
129 N A -2.9613
130 K A -3.6942
131 E A -3.5985
132 N A -2.3417
133 A A -0.7036
134 L A 0.7871
135 H A -0.0585
136 S A 0.1676
137 Y A 0.8449
138 S A 0.0873
139 T A -0.9033
140 Q A -2.1946
141 K A -2.6103
142 G A -1.5414
143 P A -0.4569
144 L A 0.4640
145 K A -1.0180
146 A A -1.1644
147 G A -2.0735
148 E A -3.0853
149 Q A -3.1588
150 R A -2.8332
151 A A -1.4347
152 G A -1.2965
153 S A -1.0018
154 E A -0.7609
155 V A 1.8099
156 I A 2.0244
157 S A -0.0669
158 R A -1.8624
159 G A -1.6779
160 G A -1.5779
161 P A -1.8341
162 R A -2.8779
163 K A -2.9815
164 A A -2.1225
165 D A -2.7709
166 G A -2.4179
167 Q A -2.9797
168 R A -3.0866
169 Q A -2.2274
170 A A -0.8289
171 L A 0.7311
172 D A -0.2937
173 Y A 1.4174
174 V A 1.6288
175 E A -0.1486
176 L A 1.3594
177 S A 0.5754
178 P A 0.6928
179 L A 1.3035
180 T A 0.0262
181 Q A -0.9229
182 A A -0.8860
183 S A -1.1034
184 P A -1.4448
185 Q A -2.4656
186 R A -2.7744
187 A A -1.9988
188 R A -2.2992
189 T A -1.0582
190 P A -1.0710
191 A A -0.9977
192 R A -2.4775
193 T A -1.6150
194 P A -1.6358
195 D A -2.7542
196 R A -3.2825
197 L A -1.3097
198 A A -2.2379
199 K A -3.7510
200 Q A -3.4440
201 E A -3.4336
202 E A -3.8783
203 L A -1.9585
204 E A -3.1975
205 R A -3.9474
206 D A -3.0428
207 L A -1.3474
208 A A -2.3238
209 Q A -3.1128
210 R A -3.3325
211 S A -2.8191
212 E A -3.3921
213 E A -2.9356
214 R A -3.0535
215 R A -3.0757
216 K A -3.2020
217 W A -1.0619
218 F A -0.3649
219 E A -2.5934
220 A A -2.0623
221 T A -1.3335
222 D A -2.5366
223 S A -2.3114
224 R A -2.8616
225 T A -1.8159
226 P A -1.2897
227 E A -1.3838
228 V A 0.6754
229 P A 0.0820
230 A A -0.5851
231 G A -1.2979
232 E A -2.4971
233 G A -2.2298
234 P A -2.2837
235 R A -3.1271
236 R A -2.7648
237 G A -1.2161
238 L A 0.4727
239 G A 0.0372
240 A A 0.2411
241 P A -0.2210
242 L A -0.6986
243 T A -2.0950
244 E A -3.7393
245 D A -4.1415
246 Q A -3.7403
247 Q A -4.0180
248 N A -4.3640
249 R A -4.5992
250 L A -2.7541
251 S A -3.1024
252 E A -4.2882
253 E A -3.7040
254 I A -1.4990
255 E A -3.2374
256 K A -4.0265
257 K A -3.3077
258 W A -1.8910
259 Q A -3.0320
260 E A -3.2515
261 L A -1.6675
262 E A -2.6207
263 K A -2.3865
264 L A -0.3880
265 P A -0.3427
266 L A -0.2249
267 R A -2.4340
268 E A -3.6591
269 N A -3.5224
270 K A -3.4691
271 R A -2.3171
272 V A 0.5504
273 P A 0.8746
274 L A 2.2325
275 T A 1.5057
276 A A 1.4411
277 L A 2.0330
278 L A 1.5439
279 N A -1.1151
280 Q A -1.7104
281 S A -1.8733
282 R A -3.1093
283 G A -3.2224
284 E A -3.8389
285 R A -3.8507
286 R A -3.5177
287 G A -2.1847
288 P A -1.3356
289 P A -1.8425
290 S A -2.1349
291 D A -2.8825
292 G A -2.3661
293 H A -3.1377
294 E A -3.9137
295 A A -2.7310
296 L A -1.8181
297 E A -3.4661
298 K A -3.8568
299 E A -3.0576
300 V A -2.0091
301 Q A -2.6708
302 A A -1.7775
303 L A -0.9200
304 R A -2.2599
305 A A -1.6343
306 Q A -0.8718
307 L A -1.0392
308 E A -2.1382
309 A A -1.0677
310 W A -0.7678
311 R A -2.1820
312 L A -0.8274
313 Q A -1.6449
314 G A -2.1410
315 E A -2.4229
316 A A -1.6879
317 P A -1.4032
318 Q A -1.6836
319 S A -0.8866
320 A A -0.2683
321 L A -0.1242
322 R A -2.1774
323 S A -1.9235
324 Q A -3.0397
325 E A -3.8825
326 D A -3.2984
327 G A -2.1520
328 H A -1.2089
329 I A 1.4404
330 P A 0.7454
331 P A 0.3879
332 G A 0.7365
333 Y A 2.2598
334 I A 2.2913
335 S A 0.2165
336 Q A -2.1039
337 E A -3.1203
338 A A -1.7512
339 C A -1.7047
340 E A -3.4825
341 R A -3.6631
342 S A -2.0859
343 L A -1.4210
344 A A -2.1850
345 E A -2.9857
346 M A -2.0860
347 E A -2.8848
348 S A -2.1825
349 S A -1.8516
350 H A -2.3513
351 Q A -2.7052
352 Q A -2.3057
353 V A -0.5631
354 M A -0.9516
355 E A -3.2421
356 E A -3.2694
357 L A -1.9174
358 Q A -3.3541
359 R A -4.2469
360 H A -3.9358
361 H A -3.7652
362 E A -3.7392
363 R A -4.2583
364 E A -3.2642
365 L A -1.5957
366 Q A -3.4036
367 R A -3.8530
368 L A -2.1141
369 Q A -2.9344
370 Q A -2.9244
371 E A -2.0757
372 K A -2.5566
373 E A -2.5090
374 W A -0.7957
375 L A -0.4346
376 L A -0.4024
377 A A -0.8744
378 E A -2.0490
379 E A -2.0487
380 T A -0.9635
381 A A -0.7928
382 A A -1.0066
383 T A -0.6864
384 A A -0.3900
385 S A -0.5917
386 A A -0.1687
387 I A 0.1305
388 E A -1.8275
389 A A -1.1752
390 M A -0.8783
391 K A -2.6134
392 K A -3.1701
393 A A -1.8821
394 Y A -1.4211
395 Q A -2.7545
396 E A -3.6827
397 E A -3.1458
398 L A -1.5448
399 S A -2.2533
400 R A -3.9392
401 E A -3.5235
402 L A -1.8489
403 S A -2.3740
404 K A -2.9200
405 T A -2.1844
406 R A -2.8819
407 S A -1.7613
408 L A -0.6214
409 Q A -2.0535
410 Q A -2.1282
411 G A -1.7701
412 P A -2.0542
413 D A -3.5188
414 G A -2.9456
415 L A -2.4899
416 R A -4.3807
417 K A -4.3598
418 Q A -3.8173
419 H A -3.5817
420 Q A -3.2553
421 S A -2.4839
422 D A -2.3932
423 V A -1.0369
424 E A -1.8109
425 A A -1.5173
426 L A -0.3381
427 K A -2.1439
428 R A -2.7092
429 E A -1.9231
430 L A -0.7259
431 Q A -1.5627
432 V A -0.0303
433 L A -0.0946
434 S A -0.7950
435 E A -1.9065
436 Q A -1.0199
437 Y A -0.0211
438 S A -0.7092
439 Q A -1.5574
440 K A -1.0149
441 C A 0.8458
442 L A 0.9592
443 E A -0.1874
444 I A 1.3831
445 G A 0.6455
446 A A 0.2852
447 L A 0.6373
448 M A -0.4171
449 R A -2.8152
450 Q A -2.9297
451 A A -2.9377
452 E A -4.3577
453 E A -4.6799
454 R A -4.5919
455 E A -4.1524
456 H A -3.8383
457 T A -2.6797
458 L A -1.7954
459 R A -3.1770
460 R A -3.6515
461 C A -2.2441
462 Q A -3.1143
463 Q A -3.6431
464 E A -3.5913
465 G A -2.5222
466 Q A -2.8185
467 E A -3.2431
468 L A -1.2884
469 L A -1.2267
470 R A -3.3400
471 H A -2.7589
472 N A -2.6296
473 Q A -3.2659
474 E A -3.3263
475 L A -1.9738
476 H A -2.7566
477 G A -2.7217
478 R A -3.2726
479 L A -1.5785
480 S A -2.2154
481 E A -3.8305
482 E A -3.4802
483 I A -1.7957
484 D A -3.1016
485 Q A -2.1047
486 L A -0.1160
487 R A -1.3618
488 G A -0.4122
489 F A 1.7147
490 I A 1.6481
491 A A 0.6311
492 S A 0.4057
493 Q A -0.2897
494 G A -0.1723
495 M A -0.1062
496 G A -0.9843
497 N A -1.6071
498 G A -1.1010
499 C A -0.8488
500 G A -1.9220
501 R A -3.0716
502 S A -2.7256
503 N A -3.5687
504 E A -3.8840
505 R A -3.7517
506 S A -2.3191
507 S A -1.6914
508 C A -0.9757
509 E A -1.3546
510 L A 0.6805
511 E A -0.3674
512 V A 1.5740
513 L A 1.8778
514 L A 0.3381
515 R A -0.7098
516 V A 0.5231
517 K A -1.2839
518 E A -1.5952
519 N A -2.1813
520 E A -2.3004
521 L A -1.4230
522 Q A -1.9336
523 Y A -0.8769
524 L A -0.3684
525 K A -1.9700
526 K A -2.0449
527 E A -0.9631
528 V A -0.1437
529 Q A -1.8032
530 C A -1.1993
531 L A -0.4038
532 R A -2.3952
533 D A -2.7882
534 E A -1.7350
535 L A -1.4353
536 Q A -2.6789
537 M A -2.1020
538 M A -2.1153
539 Q A -3.0860
540 K A -3.0437
541 D A -3.1400
542 K A -3.5623
543 R A -3.0388
544 F A -0.9864
545 T A -1.6311
546 S A -1.8041
547 G A -1.6119
548 K A -1.4748
549 Y A -0.0783
550 Q A -0.8401
551 D A -1.6493
552 V A 0.0427
553 Y A 1.2455
554 V A 0.7591
555 E A -0.7557
556 L A 0.1548
557 S A -0.4843
558 H A -1.4767
559 I A -1.0702
560 K A -2.9884
561 T A -3.1186
562 R A -3.9600
563 S A -3.5862
564 E A -4.3662
565 R A -4.9778
566 E A -4.2442
567 I A -2.5023
568 E A -3.9369
569 Q A -3.1478
570 L A -1.4601
571 K A -2.5981
572 E A -2.0955
573 H A -1.0155
574 L A 0.0189
575 R A -1.1698
576 L A 0.3947
577 A A 0.5244
578 M A 0.8461
579 A A -0.2272
580 A A -0.3294
581 L A 0.0782
582 Q A -2.1047
583 E A -3.1741
584 K A -3.1379
585 E A -3.7252
586 S A -2.7655
587 M A -1.9893
588 R A -3.3332
589 N A -2.8415
590 S A -1.4027
591 L A -0.1815
592 A A -0.9281
593 E A -1.8943
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018