Project name: query_structure

Status: done

Started: 2026-03-16 21:22:33
Settings
Chain sequence(s) A: MIGKVVVSVASILLIVGVAIGVVAYINKNGDANLSPQMKAVRGICEATSDKASCVKTLEPVKSDDPNKLIKAFMLATRDAITQSSNFTGKTEGNLGSGISPNNKAVLDYCKKVFMYALEDLSTIVEEMGEDLNQIGSKIDQLKQWLTGVYNYQTDCLDDIEEDDLRKTIGEGIASSKILTSNAIDIFHTVVSAMAKLNLKVEDFKNMTGGIFAPSDKGAAPVNKGTPPVADDSPVADPDGPARRLLEDIDETGIPTWVSGADRKLMTKAGRGSNDGGARIRATFVVAKDGSGQFKTVQQAVNACPEKNPGRCIIHIKAGIYREQVIIPKKKNNIFMFGDGARKTVISYNRSVKLSPGTTTSLSGTVQVESEGFMAKWIGFKNTAGPMGHQAVAIRVNGDRAVIFNCRFDGYQDTLYVNNGRQFYRNIVVSGTVDFIFGKSATVIQNSLIVVRKGNKGQFNTVTADGNEKGLAMKIGIVLQNCRIVPDKKLAAERLIVESYLGRPWKKFSTTVIINSEIGDVIRPEGWKIWDGESFHKSCRYVEYNNRGPGAITNRRVNWVKIARSAAEVNDFTVANWLGPINWIQEANVPVTLGL
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:17)
Show buried residues

Minimal score value
-4.4689
Maximal score value
4.8842
Average score
-0.6686
Total score value
-397.8077

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 1.9500
2 I A 2.1482
3 G A 0.5791
4 K A 0.1946
5 V A 2.5787
6 V A 3.2459
7 V A 3.2521
8 S A 2.6369
9 V A 3.6599
10 A A 3.0579
11 S A 3.0329
12 I A 4.0290
13 L A 4.4469
14 L A 4.6679
15 I A 4.8842
16 V A 4.1917
17 G A 3.9124
18 V A 4.8330
19 A A 4.0003
20 I A 4.4355
21 G A 3.2504
22 V A 3.5539
23 V A 3.3617
24 A A 1.7529
25 Y A 1.6279
26 I A 0.8393
27 N A -0.6354
28 K A -1.8265
29 N A -2.0302
30 G A -1.5466
31 D A -1.3447
32 A A -1.2636
33 N A -1.2384
34 L A -0.5512
35 S A -0.7868
36 P A -1.5389
37 Q A -2.4200
38 M A -1.5957
39 K A -1.5634
40 A A -1.5764
41 V A 0.0000
42 R A -1.6778
43 G A -1.1511
44 I A -0.8473
45 C A 0.0000
46 E A -2.3693
47 A A -1.3417
48 T A 0.0000
49 S A -0.9629
50 D A -1.2655
51 K A -2.0376
52 A A -1.3498
53 S A -1.1294
54 C A 0.0000
55 V A -1.9011
56 K A -2.3761
57 T A -1.3982
58 L A 0.0000
59 E A -2.7649
60 P A -1.7594
61 V A -2.0757
62 K A -2.7900
63 S A -2.8357
64 D A -3.3779
65 D A -2.9346
66 P A -1.9334
67 N A -2.4979
68 K A -3.1445
69 L A 0.0000
70 I A 0.0000
71 K A -1.2728
72 A A -0.4774
73 F A 0.0000
74 M A 0.0000
75 L A -0.0875
76 A A -0.3965
77 T A 0.0000
78 R A -1.3716
79 D A -1.6502
80 A A 0.0000
81 I A 0.0000
82 T A -1.4021
83 Q A -1.9259
84 S A 0.0000
85 S A 0.0000
86 N A -2.0573
87 F A -1.3864
88 T A 0.0000
89 G A -2.3086
90 K A -2.5678
91 T A -1.7209
92 E A -2.2786
93 G A -1.8950
94 N A -1.9944
95 L A -0.9065
96 G A -1.1701
97 S A -0.7655
98 G A -0.6569
99 I A -0.7246
100 S A -0.6986
101 P A -1.0081
102 N A -1.5739
103 N A -1.7867
104 K A -1.9090
105 A A -1.3870
106 V A 0.0000
107 L A 0.0000
108 D A -2.7335
109 Y A 0.0000
110 C A 0.0000
111 K A -1.7465
112 K A -1.6023
113 V A 0.0000
114 F A 0.0000
115 M A -0.3768
116 Y A -0.5979
117 A A 0.0000
118 L A -0.9309
119 E A -1.6838
120 D A 0.0000
121 L A 0.0000
122 S A -1.3296
123 T A -1.4127
124 I A 0.0000
125 V A -1.3933
126 E A -2.6224
127 E A -2.6001
128 M A 0.0000
129 G A -2.5177
130 E A -3.2366
131 D A -2.7304
132 L A 0.0000
133 N A -2.3935
134 Q A -2.7239
135 I A 0.0000
136 G A -1.6045
137 S A -1.2289
138 K A -1.8132
139 I A 0.0000
140 D A -1.2916
141 Q A -0.9393
142 L A 0.0000
143 K A -0.7689
144 Q A -0.6645
145 W A -0.2970
146 L A 0.0000
147 T A 0.0000
148 G A 0.0000
149 V A 0.0000
150 Y A 0.0894
151 N A 0.0000
152 Y A 0.0000
153 Q A 0.0000
154 T A 0.0000
155 D A 0.0000
156 C A 0.0000
157 L A -0.7593
158 D A -0.7149
159 D A 0.0000
160 I A 0.0000
161 E A -3.3297
162 E A -3.8550
163 D A -4.4689
164 D A -4.1483
165 L A 0.0000
166 R A -4.1657
167 K A -4.0199
168 T A -2.5618
169 I A 0.0000
170 G A -2.2142
171 E A -2.4831
172 G A -1.6082
173 I A 0.0000
174 A A -0.6327
175 S A -0.4560
176 S A 0.0000
177 K A 0.0063
178 I A 0.4610
179 L A 0.0342
180 T A 0.0000
181 S A -0.0259
182 N A 0.0000
183 A A 0.0000
184 I A 0.0000
185 D A -0.5936
186 I A 0.0000
187 F A 0.0000
188 H A -0.3778
189 T A -0.1690
190 V A 0.1920
191 V A 0.0000
192 S A -0.1345
193 A A -0.0774
194 M A -0.0826
195 A A -0.1412
196 K A -1.0186
197 L A 0.3078
198 N A -0.7107
199 L A -0.5745
200 K A -1.4987
201 V A -0.5430
202 E A -2.5034
203 D A -2.2764
204 F A -0.3389
205 K A -2.4012
206 N A -2.2913
207 M A -0.4866
208 T A -0.4258
209 G A -0.1931
210 G A 0.4554
211 I A 2.5598
212 F A 2.6978
213 A A 1.2851
214 P A -0.3694
215 S A -1.6023
216 D A -2.9152
217 K A -2.8802
218 G A -1.7245
219 A A -0.7809
220 A A 0.1911
221 P A 0.3953
222 V A 0.6297
223 N A -1.3604
224 K A -2.1747
225 G A -1.6693
226 T A -0.8382
227 P A -0.1649
228 P A 0.4556
229 V A 1.2036
230 A A -0.4740
231 D A -2.2594
232 D A -2.8109
233 S A -1.2385
234 P A 0.1328
235 V A 1.2429
236 A A -0.0552
237 D A -1.8248
238 P A -2.0682
239 D A -2.5264
240 G A -1.7069
241 P A -1.2402
242 A A -1.2513
243 R A -2.3113
244 R A -2.0481
245 L A -0.1329
246 L A 0.1214
247 E A -1.9495
248 D A -1.7966
249 I A -0.6098
250 D A -1.6501
251 E A -2.3194
252 T A -0.9996
253 G A -1.1669
254 I A -0.4021
255 P A -0.7815
256 T A -0.9422
257 W A -0.1931
258 V A 0.0000
259 S A -0.5603
260 G A -0.7885
261 A A -0.7561
262 D A -0.9590
263 R A -1.4698
264 K A -2.1614
265 L A -1.1793
266 M A -1.2658
267 T A -2.0659
268 K A -2.8984
269 A A -1.9258
270 G A -2.0025
271 R A -3.1543
272 G A -3.0847
273 S A -2.8648
274 N A -2.7754
275 D A -3.0991
276 G A -2.4275
277 G A -2.6348
278 A A -1.9988
279 R A -2.7937
280 I A -1.6207
281 R A -2.0314
282 A A 0.0000
283 T A -0.4405
284 F A -0.1096
285 V A -0.5324
286 V A 0.0000
287 A A 0.0000
288 K A -2.9544
289 D A -3.0320
290 G A -2.4197
291 S A -1.7000
292 G A -1.6300
293 Q A -1.6175
294 F A -1.6751
295 K A -2.9370
296 T A -1.7815
297 V A 0.0000
298 Q A -1.0976
299 Q A -1.7022
300 A A 0.0000
301 V A 0.0000
302 N A -1.7286
303 A A -0.9417
304 C A 0.0000
305 P A -1.9274
306 E A -2.9962
307 K A -3.3049
308 N A -2.2923
309 P A -1.3966
310 G A -1.3416
311 R A -1.7686
312 C A 0.0000
313 I A -0.3637
314 I A 0.0000
315 H A 0.0000
316 I A 0.0000
317 K A -1.5169
318 A A -1.5728
319 G A -1.3325
320 I A -0.6076
321 Y A 0.0000
322 R A -1.9195
323 E A -1.1855
324 Q A -0.7419
325 V A 0.0000
326 I A 0.2654
327 I A 0.0000
328 P A -0.9510
329 K A -1.7282
330 K A -2.8843
331 K A 0.0000
332 N A -2.2982
333 N A -1.8069
334 I A 0.0000
335 F A 0.0000
336 M A 0.0000
337 F A 0.0000
338 G A 0.0000
339 D A -1.7628
340 G A -1.8821
341 A A -1.6477
342 R A -2.7953
343 K A -2.7358
344 T A 0.0000
345 V A 0.0000
346 I A 0.0000
347 S A 0.0000
348 Y A -1.0480
349 N A -1.5072
350 R A -0.9567
351 S A 0.0000
352 V A -0.5936
353 K A -1.1342
354 L A 0.1850
355 S A -0.4055
356 P A -0.5652
357 G A -0.7893
358 T A 0.0000
359 T A 0.0000
360 T A -0.3297
361 S A 0.0000
362 L A 0.2297
363 S A 0.0000
364 G A 0.0000
365 T A 0.0000
366 V A 0.0000
367 Q A 0.0000
368 V A 0.0000
369 E A 0.0000
370 S A 0.0000
371 E A -1.1978
372 G A -0.8035
373 F A 0.0000
374 M A 0.0000
375 A A 0.0000
376 K A 0.0000
377 W A -0.7486
378 I A 0.0000
379 G A 0.0000
380 F A 0.0000
381 K A -0.7778
382 N A 0.0000
383 T A -0.6224
384 A A 0.0000
385 G A -0.0632
386 P A -0.4911
387 M A 0.4763
388 G A 0.0000
389 H A -0.6927
390 Q A -0.5550
391 A A 0.0000
392 V A 0.0000
393 A A 0.0000
394 I A 0.0000
395 R A 0.0000
396 V A 0.0000
397 N A 0.0000
398 G A 0.0000
399 D A 0.0000
400 R A -0.7408
401 A A 0.0000
402 V A 0.0000
403 I A 0.0000
404 F A 0.0000
405 N A -0.1118
406 C A 0.0000
407 R A -0.7919
408 F A 0.0000
409 D A 0.0000
410 G A 0.0000
411 Y A -0.3052
412 Q A 0.0000
413 D A -0.2823
414 T A 0.0000
415 L A 0.0000
416 Y A 0.0000
417 V A 0.0000
418 N A 0.0000
419 N A 0.0000
420 G A 0.0000
421 R A 0.0000
422 Q A 0.0000
423 F A 0.0000
424 Y A 0.0000
425 R A 0.0000
426 N A 0.0000
427 I A 0.0000
428 V A -0.0081
429 V A 0.0000
430 S A 0.0000
431 G A 0.0000
432 T A 0.0000
433 V A 0.0000
434 D A 0.0000
435 F A 0.0000
436 I A 0.0000
437 F A 0.0000
438 G A 0.0000
439 K A 0.0000
440 S A 0.0000
441 A A 0.0000
442 T A 0.0000
443 V A 0.0000
444 I A 0.0000
445 Q A 0.0000
446 N A -0.6275
447 S A 0.0000
448 L A -0.1967
449 I A 0.0000
450 V A 0.0000
451 V A 0.0000
452 R A -1.7274
453 K A -2.6534
454 G A -1.7912
455 N A -2.3507
456 K A -2.7042
457 G A -1.6155
458 Q A -1.6036
459 F A -0.6873
460 N A 0.0000
461 T A 0.0000
462 V A 0.0000
463 T A 0.0000
464 A A 0.0000
465 D A 0.0000
466 G A 0.0000
467 N A 0.0000
468 E A -0.4687
469 K A -0.4281
470 G A -0.0389
471 L A 0.3775
472 A A 0.1209
473 M A -0.4511
474 K A -1.5709
475 I A 0.0000
476 G A 0.0000
477 I A 0.0000
478 V A 0.0000
479 L A 0.0000
480 Q A 0.0000
481 N A -1.7643
482 C A 0.0000
483 R A -1.5107
484 I A 0.0000
485 V A -0.5282
486 P A -1.4417
487 D A -1.8784
488 K A -2.9114
489 K A -3.2211
490 L A 0.0000
491 A A -1.4385
492 A A -0.7057
493 E A -0.7968
494 R A -0.7408
495 L A 1.4317
496 I A 1.8657
497 V A -0.2373
498 E A -0.8952
499 S A 0.0000
500 Y A 0.0000
501 L A 0.0000
502 G A 0.0000
503 R A -0.2824
504 P A 0.0000
505 W A -0.4004
506 K A -0.8372
507 K A -1.5143
508 F A -0.3639
509 S A 0.0000
510 T A 0.0000
511 T A 0.0000
512 V A 0.0000
513 I A 0.0000
514 I A 0.0000
515 N A -1.9969
516 S A 0.0000
517 E A -2.4913
518 I A 0.0000
519 G A -1.1992
520 D A -0.7390
521 V A 0.0000
522 I A 0.0000
523 R A -1.3329
524 P A -1.3972
525 E A -1.6305
526 G A 0.0000
527 W A 0.0000
528 K A -0.6394
529 I A -0.3475
530 W A -1.0947
531 D A -2.1575
532 G A -1.7532
533 E A -2.1448
534 S A -1.6276
535 F A -1.4787
536 H A -1.3084
537 K A -2.0059
538 S A -1.1670
539 C A -0.8790
540 R A -1.0936
541 Y A 0.0000
542 V A 0.0000
543 E A 0.0000
544 Y A -1.1613
545 N A -1.9722
546 N A -2.1264
547 R A -2.7429
548 G A -1.5476
549 P A -0.9615
550 G A 0.0000
551 A A -0.9260
552 I A -0.2721
553 T A -0.6047
554 N A -2.0459
555 R A -2.6804
556 R A 0.0000
557 V A -1.1854
558 N A -1.5999
559 W A -0.9009
560 V A -0.8484
561 K A -1.2381
562 I A -0.4241
563 A A 0.0000
564 R A -2.0351
565 S A -1.2641
566 A A -0.8482
567 A A -1.0533
568 E A -1.4498
569 V A 0.0000
570 N A -1.7222
571 D A -2.6709
572 F A 0.0000
573 T A 0.0000
574 V A 0.0000
575 A A -0.4265
576 N A -1.5110
577 W A 0.0000
578 L A 0.0000
579 G A -0.6179
580 P A -0.6412
581 I A -0.7500
582 N A -1.8337
583 W A -1.4887
584 I A 0.0000
585 Q A -1.9626
586 E A -2.7425
587 A A 0.0000
588 N A -1.9068
589 V A 0.0000
590 P A -0.0380
591 V A 0.1858
592 T A 0.5632
593 L A 0.8037
594 G A 0.2977
595 L A 0.9532
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Laboratory of Theory of Biopolymers 2018