Project name: Test1

Status: done

Started: 2026-07-23 14:27:50
Settings
Chain sequence(s) A: MSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLEFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLDIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHPDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAWPLQGWQATFGGGDHPPKSDLEVLFQGPLGSTDPSQFNDGFPTNVQPGECYSRCLAPAVYEDVEEQIEIAPAMSRTEVIPAEYEWVDEQVVAQEASEKIETIPARFEWQETDVVVKDGSEEIKVIPARYEWVEEQVVVKEATEELRPVEAKYDWVNEQVMVSPEVVTVTITNPGYEEVREQVLVKAPSAKWIKKTTHCSPEDIKMGLTDCDTLCYVAVPAMYKTVIKKVPKDCYGPSMSGCRQEVVIPAEYKNVRKKVVVEPARTETVTIPPEYRTVRKQVMVSPARTDVVTIPPVTRKIRKKVMVAPAQSRAIPVPPEYKTVKVKRLVKPAEERVINVPAEYKTIVKKVKVSDSKIVWKPALCKDELIEFPGRLERPHRD
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                                          (00:10:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:25)
Show buried residues

Minimal score value
-4.0287
Maximal score value
3.0358
Average score
-0.9487
Total score value
-551.1864

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 0.5681
2 S A -0.4764
3 P A 0.0000
4 I A -0.7823
5 L A 0.0000
6 G A 0.0000
7 Y A 0.0000
8 W A -0.5171
9 K A -1.0747
10 I A 0.0000
11 K A 0.0000
12 G A 0.0000
13 L A 0.2351
14 V A 0.0000
15 Q A 0.0000
16 P A 0.0000
17 T A 0.0000
18 R A 0.0000
19 L A 0.0000
20 L A 0.0000
21 L A 0.0000
22 E A -1.3699
23 Y A -0.7350
24 L A -0.9891
25 E A -2.2803
26 E A -1.8151
27 K A -2.4231
28 Y A -1.6991
29 E A -1.8738
30 E A -1.5145
31 H A -0.6532
32 L A -0.4878
33 Y A 0.0000
34 E A -2.5364
35 R A -3.3535
36 D A -3.5354
37 E A -3.3303
38 G A -3.3646
39 D A -4.0287
40 K A -3.7168
41 W A 0.0000
42 R A -3.8678
43 N A -3.3240
44 K A -2.5479
45 K A -1.6069
46 F A -0.1174
47 E A -1.6645
48 L A -0.9281
49 G A -0.8897
50 L A 0.0000
51 E A -0.9795
52 F A 0.6414
53 P A -0.5642
54 N A -1.2043
55 L A -0.4459
56 P A 0.0000
57 Y A 0.0000
58 Y A 0.0000
59 I A 0.0000
60 D A -0.7335
61 G A -1.2371
62 D A -2.0695
63 V A -0.9939
64 K A -1.2210
65 L A -0.6214
66 T A -0.7632
67 Q A -1.0692
68 S A -0.7058
69 M A 0.0000
70 A A -0.5247
71 I A 0.0000
72 I A 0.0000
73 R A -1.4576
74 Y A -1.1851
75 I A 0.0000
76 A A 0.0000
77 D A -3.1295
78 K A -2.7771
79 H A -2.2238
80 N A -2.5353
81 M A 0.0000
82 L A -1.9226
83 G A -2.0298
84 G A -1.4155
85 C A -1.3424
86 P A -1.9027
87 K A -2.9715
88 E A -3.0293
89 R A -2.5283
90 A A -1.6826
91 E A -1.6918
92 I A 0.0000
93 S A -0.8207
94 M A -0.0802
95 L A 0.0000
96 E A 0.0000
97 G A -0.5943
98 A A -0.4873
99 V A 0.0000
100 L A -0.4876
101 D A -1.5293
102 I A 0.0000
103 R A 0.0000
104 Y A -0.2302
105 G A -0.8156
106 V A 0.0000
107 S A -0.6120
108 R A -1.4223
109 I A 0.0000
110 A A 0.0000
111 Y A -0.5744
112 S A -1.6342
113 K A -2.6649
114 D A -3.0343
115 F A 0.0000
116 E A -2.7825
117 T A -1.5846
118 L A -1.5739
119 K A -1.4145
120 V A -0.8996
121 D A -2.1137
122 F A 0.0000
123 L A -1.0622
124 S A -1.4577
125 K A -2.6088
126 L A 0.0000
127 P A -1.7857
128 E A -2.7605
129 M A -1.8176
130 L A 0.0000
131 K A -2.5794
132 M A -1.4461
133 F A 0.0000
134 E A -1.8297
135 D A -2.6079
136 R A -1.9172
137 L A 0.0000
138 C A -1.3167
139 H A -1.9347
140 K A -2.5259
141 T A -1.8719
142 Y A 0.0000
143 L A 0.0000
144 N A -1.6306
145 G A -2.0618
146 D A -2.8160
147 H A -2.1184
148 V A 0.0000
149 T A 0.0000
150 H A 0.0000
151 P A 0.0000
152 D A 0.0000
153 F A 0.0000
154 M A 0.0000
155 L A 0.0000
156 Y A 0.0000
157 D A 0.0000
158 A A 0.0000
159 L A 0.0000
160 D A -0.1691
161 V A 0.0000
162 V A 0.0000
163 L A 0.3434
164 Y A 0.4632
165 M A 0.0000
166 D A -0.0131
167 P A -0.1968
168 M A -0.1695
169 C A -0.2343
170 L A 0.0000
171 D A -1.4943
172 A A -0.9794
173 F A 0.0000
174 P A -0.4822
175 K A -0.9052
176 L A 0.0000
177 V A 0.1441
178 C A -0.1035
179 F A 0.0000
180 K A -1.1461
181 K A -2.0424
182 R A -1.7797
183 I A 0.0000
184 E A -1.7131
185 A A -1.4311
186 I A -0.9596
187 P A -0.9815
188 Q A -1.3960
189 I A 0.0000
190 D A -1.9752
191 K A -2.6222
192 Y A 0.0000
193 L A -1.6036
194 K A -2.5501
195 S A -1.8818
196 S A -1.2620
197 K A -1.8864
198 Y A -0.9602
199 I A -0.1686
200 A A -0.0244
201 W A -0.4423
202 P A 0.0000
203 L A 0.0000
204 Q A 0.0000
205 G A -0.5685
206 W A -1.3725
207 Q A -1.3917
208 A A 0.0000
209 T A -0.9768
210 F A 0.0000
211 G A 0.0000
212 G A -0.9143
213 G A -1.7490
214 D A -2.6271
215 H A -2.2469
216 P A -1.4739
217 P A -1.9542
218 K A -2.4052
219 S A -1.4242
220 D A -1.4551
221 L A 0.3381
222 E A -0.7299
223 V A 1.0583
224 L A 1.4220
225 F A 1.1780
226 Q A -0.2315
227 G A -0.5424
228 P A -0.0672
229 L A 0.9591
230 G A -0.0522
231 S A -0.7056
232 T A -0.9427
233 D A -1.9477
234 P A -1.5134
235 S A -1.4136
236 Q A -1.9190
237 F A -1.4778
238 N A -1.8557
239 D A -1.4221
240 G A -0.7865
241 F A -0.2563
242 P A -0.3989
243 T A -0.7478
244 N A -1.4671
245 V A -1.1636
246 Q A -1.6631
247 P A -1.0201
248 G A -0.6910
249 E A -0.8468
250 C A 0.0000
251 Y A -0.1389
252 S A 0.0000
253 R A -0.5767
254 C A 0.0000
255 L A 0.0000
256 A A -0.6018
257 P A -0.3699
258 A A -0.2989
259 V A 0.8038
260 Y A -0.6881
261 E A -2.3143
262 D A -2.8862
263 V A -1.4179
264 E A -2.4728
265 E A -2.3465
266 Q A -2.1794
267 I A -1.1242
268 E A -1.3023
269 I A 0.3453
270 A A -0.0749
271 P A -0.2085
272 A A -0.2250
273 M A 0.3375
274 S A -0.7935
275 R A -1.6727
276 T A -1.7789
277 E A -1.7505
278 V A -0.0346
279 I A -0.1318
280 P A -0.4967
281 A A -0.8898
282 E A -1.9856
283 Y A -0.6658
284 E A -1.2993
285 W A -0.5342
286 V A -1.5399
287 D A -3.1599
288 E A -2.6589
289 Q A -2.0021
290 V A -0.3387
291 V A -0.2475
292 A A -1.0413
293 Q A -2.2580
294 E A -2.2429
295 A A -1.4482
296 S A -1.4628
297 E A -1.8639
298 K A -1.8429
299 I A -0.6621
300 E A -1.8262
301 T A -1.0647
302 I A -0.4814
303 P A -0.5924
304 A A -0.4059
305 R A -0.7740
306 F A 0.9750
307 E A -0.7982
308 W A -1.3905
309 Q A -2.9262
310 E A -3.7630
311 T A -2.9091
312 D A -2.4269
313 V A -0.0808
314 V A 0.7278
315 V A 0.0085
316 K A -1.6399
317 D A -1.9604
318 G A -1.3676
319 S A -1.7280
320 E A -1.4260
321 E A -1.0949
322 I A 0.8100
323 K A -0.4867
324 V A 0.9350
325 I A 0.4118
326 P A -0.2501
327 A A -0.4046
328 R A -1.0456
329 Y A 0.2693
330 E A -0.4969
331 W A -0.4677
332 V A -1.3201
333 E A -3.1834
334 E A -2.7889
335 Q A -1.8601
336 V A 0.1180
337 V A -0.0124
338 V A -0.8575
339 K A -2.6317
340 E A -2.5647
341 A A -1.7814
342 T A -1.7990
343 E A -2.3791
344 E A -2.3589
345 L A -1.1563
346 R A -2.5323
347 P A -1.9457
348 V A -1.7814
349 E A -2.5850
350 A A -1.5861
351 K A -1.4322
352 Y A -0.1687
353 D A -1.1379
354 W A -1.0402
355 V A -1.4150
356 N A -2.8671
357 E A -2.6692
358 Q A -2.1281
359 V A -0.1281
360 M A 0.3326
361 V A 0.5643
362 S A -0.1194
363 P A -0.2197
364 E A -0.0642
365 V A 2.3741
366 V A 2.2794
367 T A 1.2381
368 V A 0.6931
369 T A 0.3781
370 I A 0.8470
371 T A -0.2137
372 N A -1.1483
373 P A -1.1065
374 G A -1.1072
375 Y A -0.8850
376 E A -2.2597
377 E A -2.9128
378 V A -1.8907
379 R A -2.5271
380 E A -1.9847
381 Q A -0.9825
382 V A 0.5068
383 L A 1.2760
384 V A 0.9703
385 K A -0.4237
386 A A -0.0557
387 P A -0.1827
388 S A -0.5678
389 A A -0.4731
390 K A -1.0661
391 W A -0.6954
392 I A -0.5112
393 K A -1.4561
394 K A -2.3752
395 T A -1.2662
396 T A -1.4669
397 H A -1.3742
398 C A -0.9383
399 S A -0.6608
400 P A -0.9371
401 E A -1.7659
402 D A -0.8170
403 I A 0.3983
404 K A -1.0983
405 M A 0.1223
406 G A -0.0001
407 L A 0.0000
408 T A -0.5551
409 D A -1.8055
410 C A 0.0000
411 D A -1.3884
412 T A 0.0000
413 L A 0.0000
414 C A 0.0000
415 Y A -0.2874
416 V A 0.1468
417 A A -0.0826
418 V A 0.3498
419 P A 0.2138
420 A A 0.5595
421 M A 1.1883
422 Y A 1.0523
423 K A -0.5954
424 T A -0.8560
425 V A -0.5011
426 I A -1.0376
427 K A -1.9232
428 K A -2.4992
429 V A -1.4231
430 P A -1.3156
431 K A -2.1973
432 D A -2.2394
433 C A -1.0373
434 Y A -0.0793
435 G A -0.1177
436 P A 0.0100
437 S A 0.3881
438 M A 0.8356
439 S A 0.2280
440 G A -0.2225
441 C A 0.0000
442 R A -1.0091
443 Q A -1.2062
444 E A -0.2111
445 V A 2.0892
446 V A 3.0358
447 I A 2.5670
448 P A 0.5473
449 A A -0.3234
450 E A -1.3231
451 Y A -0.2727
452 K A -1.6934
453 N A -2.6361
454 V A -2.0301
455 R A -3.2362
456 K A -3.4831
457 K A -2.1834
458 V A -0.1990
459 V A 0.8580
460 V A 0.7795
461 E A -1.2337
462 P A -1.1507
463 A A -1.7892
464 R A -2.7347
465 T A -2.0811
466 E A -2.2645
467 T A -1.3244
468 V A -0.8163
469 T A -0.6208
470 I A -0.5640
471 P A -1.0044
472 P A -1.6489
473 E A -2.2941
474 Y A -0.8633
475 R A -1.7145
476 T A -1.5938
477 V A -1.3357
478 R A -3.0704
479 K A -2.6365
480 Q A -1.5616
481 V A 0.2555
482 M A 0.9419
483 V A 1.1293
484 S A -0.1221
485 P A -0.4816
486 A A -0.6835
487 R A -1.7939
488 T A -0.3910
489 D A -0.8679
490 V A 0.9310
491 V A 1.2028
492 T A 0.6315
493 I A 0.6634
494 P A -0.1293
495 P A -0.1833
496 V A 0.8857
497 T A -0.4065
498 R A -2.0248
499 K A -3.1190
500 I A -2.1012
501 R A -3.5704
502 K A -3.0429
503 K A -2.3387
504 V A -0.6678
505 M A 0.8993
506 V A 1.1204
507 A A 0.0986
508 P A -0.2630
509 A A -0.8663
510 Q A -1.6486
511 S A -1.7116
512 R A -2.4170
513 A A -1.2973
514 I A -0.2791
515 P A -0.2169
516 V A 0.2128
517 P A -0.5659
518 P A -1.2161
519 E A -2.0657
520 Y A -0.8865
521 K A -1.7120
522 T A -1.6305
523 V A -1.3723
524 K A -2.6168
525 V A -1.6686
526 K A -2.1798
527 R A -1.9042
528 L A -0.5222
529 V A -0.7958
530 K A -2.1323
531 P A -1.5256
532 A A -1.4111
533 E A -2.6847
534 E A -2.9047
535 R A -2.7870
536 V A -1.2287
537 I A -0.8875
538 N A -0.9137
539 V A -0.1192
540 P A -0.3925
541 A A -0.6505
542 E A -1.5391
543 Y A -0.8131
544 K A -1.4459
545 T A -1.1085
546 I A -0.9385
547 V A -0.5956
548 K A -2.0362
549 K A -2.4292
550 V A -1.0475
551 K A -1.0710
552 V A 0.1094
553 S A -0.5370
554 D A -2.0322
555 S A -1.3676
556 K A -1.6208
557 I A -0.7505
558 V A -0.1806
559 W A -0.3963
560 K A -0.9075
561 P A -0.4263
562 A A 0.1523
563 L A 0.7984
564 C A -0.9982
565 K A -2.5219
566 D A -2.7454
567 E A -2.2470
568 L A 0.4509
569 I A 1.6271
570 E A 0.1858
571 F A 1.3427
572 P A 0.0498
573 G A -1.0825
574 R A -1.8833
575 L A -0.9256
576 E A -2.7174
577 R A -3.1370
578 P A -2.5501
579 H A -3.1310
580 R A -3.5057
581 D A -2.9761
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Laboratory of Theory of Biopolymers 2018