Project name: 1459100 agg

Status: done

Started: 2026-04-29 15:05:49
Settings
Chain sequence(s) A: MYAKYFQQICCTFCLYYVRKLYWGYRICPFFIVWLIFLFSISNNNYHIILVDARLKILPYDKEIDGIAIEIPYIFIKNKVQAKGIYLNVDFENLDLVKATINKYQNEDNLYCNLNKDKTEKEIKKEEKQRCNDEHANVVITDNCLVFVNIKYKDSLINVQDFMEYMYLKTSAIGLIFVCDNFLYENEIYKPHGELNITILGENILTYLISYDLLSEYDRRNFNKYIFELYWGIENKTDIVHIIYNLDFGKYFSYSFFIYMKNFLLELKNYITYEIKFSVHTNFIIDPRFCFIRDSSYCISEPDYINSNMVREVVEQQVRSLCIYKLTAWKNEKLQHFPIADNNNSSDRTFSEKFIHYINALFDLGFEKKICSSGSIDLTKKCSDKILSHINVSVKEVNDCFLKNFHTYMKNMIKSKFYVYTIVINNKVFKIKLNKDMSIRLICSAFKLMPPRCIKYLKGDKSLSYLEMREKKKEQYISLYFLIVVVLVHIMGTLLNYVVPRYIDAKKKKTK
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                                          (00:14:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:13)
Show buried residues

Minimal score value
-5.2072
Maximal score value
5.228
Average score
-0.5398
Total score value
-275.8367

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 1.7343
2 Y A 1.9938
3 A A 0.8380
4 K A -0.3504
5 Y A 1.5603
6 F A 1.8947
7 Q A -0.1420
8 Q A -0.0203
9 I A 1.3887
10 C A 1.7366
11 C A 2.1970
12 T A 2.5268
13 F A 3.5634
14 C A 3.5600
15 L A 3.5535
16 Y A 3.2337
17 Y A 3.4286
18 V A 2.9545
19 R A 0.3991
20 K A 0.5746
21 L A 2.1568
22 Y A 2.0452
23 W A 1.4426
24 G A 0.9773
25 Y A 1.0737
26 R A 0.2625
27 I A 2.6168
28 C A 2.6244
29 P A 2.4687
30 F A 3.8742
31 F A 4.4063
32 I A 4.4876
33 V A 4.5444
34 W A 4.4481
35 L A 4.3448
36 I A 4.9650
37 F A 4.8103
38 L A 3.7977
39 F A 3.2323
40 S A 2.1390
41 I A 2.3412
42 S A 0.5135
43 N A -1.2244
44 N A -1.4520
45 N A -1.3565
46 Y A -0.0969
47 H A -0.8999
48 I A 0.0000
49 I A 0.0000
50 L A -0.1410
51 V A 0.0000
52 D A -0.7726
53 A A 0.0000
54 R A -2.1402
55 L A 0.0000
56 K A -1.8584
57 I A 0.0000
58 L A -0.0518
59 P A -0.0199
60 Y A 0.0866
61 D A -1.9505
62 K A -2.3815
63 E A -3.1167
64 I A 0.0000
65 D A -2.6817
66 G A 0.0000
67 I A -0.3337
68 A A 0.0000
69 I A 0.0000
70 E A 0.0000
71 I A 0.0000
72 P A 1.0655
73 Y A 2.4179
74 I A 2.9373
75 F A 2.1578
76 I A 1.9325
77 K A -0.5474
78 N A -0.9977
79 K A -0.4618
80 V A 0.0000
81 Q A 0.3320
82 A A 0.0000
83 K A -1.0993
84 G A 0.0000
85 I A 0.0000
86 Y A -0.7696
87 L A 0.0000
88 N A -1.6027
89 V A -0.9985
90 D A -1.4427
91 F A 0.0000
92 E A -1.7682
93 N A -1.9994
94 L A -1.6978
95 D A -1.9406
96 L A -0.8200
97 V A 0.0000
98 K A -1.6040
99 A A -1.1544
100 T A -1.1607
101 I A 0.0000
102 N A -2.4735
103 K A -2.8373
104 Y A -2.2477
105 Q A -2.7325
106 N A -3.2567
107 E A -3.5653
108 D A -3.2185
109 N A -2.4230
110 L A -1.3317
111 Y A -0.9919
112 C A 0.0000
113 N A -1.6537
114 L A 0.0000
115 N A -2.5727
116 K A -2.9758
117 D A -3.9153
118 K A -3.8428
119 T A -3.4957
120 E A -4.1275
121 K A -4.3961
122 E A -4.2896
123 I A -2.8111
124 K A -4.3737
125 K A -5.2072
126 E A -4.9385
127 E A -4.9070
128 K A -4.7223
129 Q A -4.7510
130 R A -4.6167
131 C A -3.2617
132 N A -3.6500
133 D A -4.0944
134 E A -3.7125
135 H A -2.8188
136 A A -2.3607
137 N A -2.0190
138 V A -0.2164
139 V A 0.3890
140 I A 1.1572
141 T A -0.2595
142 D A -1.7128
143 N A -1.1463
144 C A 0.0000
145 L A 0.0000
146 V A 0.0000
147 F A 0.0000
148 V A 0.0000
149 N A -0.7429
150 I A 0.0000
151 K A -1.0851
152 Y A -0.2672
153 K A -0.9158
154 D A -1.4744
155 S A -0.5323
156 L A 0.0000
157 I A 0.7012
158 N A -0.5867
159 V A 0.0000
160 Q A -1.3259
161 D A -2.0914
162 F A 0.0000
163 M A 0.0000
164 E A -1.7099
165 Y A -0.9193
166 M A 0.0000
167 Y A -0.2457
168 L A -0.0916
169 K A -1.6061
170 T A 0.0000
171 S A -1.3099
172 A A -0.4095
173 I A -0.0959
174 G A 0.0000
175 L A 0.0000
176 I A 0.0000
177 F A 0.0000
178 V A 0.0000
179 C A 0.0000
180 D A -1.3865
181 N A -1.6954
182 F A 0.0000
183 L A -0.2965
184 Y A -0.0306
185 E A -0.8367
186 N A -0.7117
187 E A -0.2650
188 I A 1.0482
189 Y A 0.9134
190 K A -1.4190
191 P A -0.9354
192 H A -1.5586
193 G A -1.6237
194 E A -2.3264
195 L A -0.5449
196 N A -1.2154
197 I A -0.0687
198 T A 0.1606
199 I A 0.0000
200 L A -0.2463
201 G A -1.0007
202 E A -1.3838
203 N A 0.0000
204 I A 0.0000
205 L A 0.0000
206 T A 0.0000
207 Y A 0.0000
208 L A 0.0000
209 I A 0.0000
210 S A 0.0000
211 Y A -1.0226
212 D A -2.0686
213 L A -1.4077
214 L A 0.0000
215 S A -1.6829
216 E A -2.3226
217 Y A 0.0000
218 D A -2.2029
219 R A -2.2899
220 R A -2.9357
221 N A -2.4284
222 F A 0.0000
223 N A -2.1914
224 K A -2.4636
225 Y A 0.0000
226 I A 0.0819
227 F A 0.0000
228 E A 0.0000
229 L A 0.0000
230 Y A -0.8431
231 W A -0.3782
232 G A 0.0000
233 I A 0.0000
234 E A -2.9975
235 N A -2.8999
236 K A -2.4645
237 T A -1.4283
238 D A -0.4984
239 I A 0.0000
240 V A 0.0000
241 H A -0.5514
242 I A 0.0000
243 I A -0.2047
244 Y A 0.0000
245 N A -0.3966
246 L A 0.0000
247 D A 0.0000
248 F A 0.0000
249 G A 0.0000
250 K A 0.0000
251 Y A 1.1061
252 F A 0.8557
253 S A 0.0000
254 Y A 0.0000
255 S A 0.3362
256 F A 0.0000
257 F A 0.0000
258 I A 0.1728
259 Y A -0.1305
260 M A 0.0000
261 K A -0.9723
262 N A -1.6243
263 F A 0.0000
264 L A 0.0000
265 L A -1.1662
266 E A -1.5772
267 L A 0.0000
268 K A -1.0654
269 N A -1.1610
270 Y A -0.0257
271 I A 0.0000
272 T A 0.0000
273 Y A 0.0000
274 E A -1.0665
275 I A 0.0000
276 K A -1.4309
277 F A 0.0000
278 S A 0.0000
279 V A 0.0000
280 H A -0.4357
281 T A -0.2296
282 N A 0.3405
283 F A 1.8038
284 I A 2.0928
285 I A 0.7428
286 D A -0.7789
287 P A -1.2682
288 R A -2.5086
289 F A -1.6006
290 C A -1.1744
291 F A -0.8834
292 I A -1.0246
293 R A -2.5834
294 D A -2.2809
295 S A -1.3113
296 S A -0.8006
297 Y A 0.0000
298 C A 0.0000
299 I A 0.0000
300 S A -0.6543
301 E A -1.8525
302 P A -0.7359
303 D A -0.5870
304 Y A 0.2897
305 I A 1.0855
306 N A -0.8364
307 S A -1.3141
308 N A -2.0629
309 M A -1.4346
310 V A 0.0000
311 R A -1.8878
312 E A -1.9317
313 V A 0.0000
314 V A 0.0000
315 E A -1.4349
316 Q A 0.0000
317 Q A 0.0000
318 V A 0.0000
319 R A 0.0000
320 S A 0.0000
321 L A -0.3602
322 C A 0.0000
323 I A 0.0000
324 Y A 0.0000
325 K A -1.4739
326 L A -0.4085
327 T A -0.4632
328 A A -1.0037
329 W A -1.0877
330 K A -2.6194
331 N A 0.0000
332 E A -3.4492
333 K A -3.0441
334 L A -1.9291
335 Q A -2.3430
336 H A -1.4418
337 F A 0.5227
338 P A 0.7018
339 I A 1.1635
340 A A -0.1422
341 D A -2.3817
342 N A -2.7795
343 N A -3.0026
344 N A -3.0152
345 S A -1.9194
346 S A -2.0619
347 D A -2.9267
348 R A -1.8897
349 T A -1.5826
350 F A 0.0000
351 S A 0.0000
352 E A -0.9418
353 K A -0.9394
354 F A 0.0000
355 I A 0.0000
356 H A -0.6103
357 Y A 0.0000
358 I A 0.0000
359 N A 0.0000
360 A A 0.0000
361 L A 0.0000
362 F A 0.0000
363 D A -0.5414
364 L A -0.5525
365 G A -0.8276
366 F A -0.4544
367 E A 0.0000
368 K A -2.5289
369 K A -2.2267
370 I A -1.3866
371 C A 0.0000
372 S A -1.3999
373 S A -1.1267
374 G A -1.2943
375 S A -0.7290
376 I A -0.2619
377 D A -0.9883
378 L A 0.0000
379 T A -1.8836
380 K A -2.9340
381 K A -2.8384
382 C A 0.0000
383 S A 0.0000
384 D A -2.0223
385 K A -1.8375
386 I A 0.0000
387 L A 0.0000
388 S A -1.2830
389 H A -1.5695
390 I A -1.1651
391 N A -1.5139
392 V A -1.1151
393 S A -1.3063
394 V A -1.7204
395 K A -2.9856
396 E A -2.9600
397 V A 0.0000
398 N A -2.1806
399 D A -2.8645
400 C A 0.0000
401 F A -0.8032
402 L A -0.0878
403 K A -1.5307
404 N A -0.8129
405 F A -0.4317
406 H A -1.5223
407 T A -1.5252
408 Y A -1.3039
409 M A 0.0000
410 K A -2.4901
411 N A -2.3691
412 M A 0.0000
413 I A -1.2329
414 K A -1.8700
415 S A -1.4952
416 K A -1.7555
417 F A -0.5949
418 Y A 0.1418
419 V A 0.0664
420 Y A -0.0026
421 T A 0.0190
422 I A 0.0000
423 V A 0.0452
424 I A 0.0000
425 N A 0.0000
426 N A -1.5230
427 K A -1.0664
428 V A 0.4747
429 F A 0.0000
430 K A -0.4033
431 I A 0.0000
432 K A -1.0267
433 L A 0.0000
434 N A -1.1611
435 K A -1.4635
436 D A -1.0822
437 M A 0.0000
438 S A 0.0000
439 I A 0.0000
440 R A -0.1309
441 L A 0.0000
442 I A 0.0000
443 C A 0.0000
444 S A -0.4237
445 A A 0.0000
446 F A 0.0000
447 K A -1.7153
448 L A 0.8003
449 M A 0.5670
450 P A 0.0000
451 P A -0.3960
452 R A -1.3678
453 C A 0.0000
454 I A -0.2654
455 K A -2.4365
456 Y A -1.3587
457 L A -0.6615
458 K A -2.4920
459 G A -2.3199
460 D A -2.7791
461 K A -2.3349
462 S A -0.8226
463 L A 0.3329
464 S A -0.6573
465 Y A -0.6129
466 L A -0.8364
467 E A -2.4913
468 M A -2.2447
469 R A -3.9611
470 E A -4.7988
471 K A -4.3881
472 K A -4.0008
473 K A -4.1802
474 E A -3.4855
475 Q A -2.0782
476 Y A 0.3214
477 I A 1.1968
478 S A 1.4027
479 L A 2.7252
480 Y A 4.0725
481 F A 4.7296
482 L A 4.2301
483 I A 4.5721
484 V A 5.2280
485 V A 4.5044
486 V A 4.0729
487 L A 4.4923
488 V A 3.9614
489 H A 2.2792
490 I A 2.8804
491 M A 2.7256
492 G A 1.4886
493 T A 1.3985
494 L A 2.4571
495 L A 1.8273
496 N A 0.4356
497 Y A 1.4222
498 V A 1.5297
499 V A 1.6491
500 P A -0.0309
501 R A -1.1900
502 Y A 0.1919
503 I A -0.5495
504 D A -2.8201
505 A A -2.6382
506 K A -3.8615
507 K A -4.4444
508 K A -4.4824
509 K A -4.3356
510 T A -3.1461
511 K A -3.3281
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Laboratory of Theory of Biopolymers 2018