Project name: 3-1

Status: done

Started: 2026-04-18 07:44:26
Settings
Chain sequence(s) A: LTEFNPNNARKSYLFDNYEVDPNYAFKAMVSFGLSNIPYAGGFLSTLWNIFWPNTPNEPDIENIWEQLRDRIQDLVDESIIDAINGILDSKIKETRDKIQDINETIENFGYAAAKDDYIGLVTHYLIGLEENFKRELDGDEWLGYAILPLLATTVSLQITYMACGLDYKDEFGFTDSDVHKLTRNIDKLYDDVSSYITELAAWADNDSYNNANQDNVYDEVMGARSWCTVHGFEHMLIWQKIKELKKVDVFVHSNLISYSPAVGFPSGNFNYIATGTEDEIPQPLKPNMFGERRNRIVKIESWNSIEIHYYNRVGRLKLTYENGEVVELGKAHKYDEHYQSIELNGAYIKYVDVIANGPEAIDRIVFHFSDDRTFVVGENSGKPSVRLQLEGHFICGMLADQEGSDKVAAFSVAYELFHPDEFGT
B: GSKEAIVQALTERRKKRLEQKKTVTLLGYEFKFEVKLEEINGELIAKGKIRCEDLPGLEAKAEGDSTELALEELKEKFLEIAEEKGIFSPEEVEKFKA
input PDB
Selected Chain(s) A,B
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:53)
Show buried residues

Minimal score value
-4.547
Maximal score value
1.985
Average score
-0.9724
Total score value
-508.5807

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 L A 1.2220
2 T A -0.1197
3 E A -1.3155
4 F A -0.7062
5 N A -2.1743
6 P A -2.1172
7 N A -2.5133
8 N A -3.3323
9 A A -3.1888
10 R A -3.5143
11 K A -2.3196
12 S A 0.0000
13 Y A 0.0000
14 L A -0.2647
15 F A 0.0000
16 D A -1.2116
17 N A -0.5506
18 Y A 0.4740
19 E A 0.0000
20 V A 0.8355
21 D A 0.0000
22 P A 0.0000
23 N A 0.0000
24 Y A 0.9009
25 A A 0.4574
26 F A 0.0000
27 K A 0.0000
28 A A 0.4712
29 M A 0.0000
30 V A 0.0000
31 S A 0.0000
32 F A 0.1869
33 G A 0.0000
34 L A 0.0000
35 S A -0.8239
36 N A -1.1846
37 I A -0.1422
38 P A -0.2220
39 Y A 0.0796
40 A A -0.0294
41 G A -0.7628
42 G A -0.5990
43 F A 0.0000
44 L A 0.0000
45 S A -0.8133
46 T A -0.2812
47 L A 0.0000
48 W A -0.5521
49 N A -1.0583
50 I A -0.2187
51 F A 0.0000
52 W A 0.0000
53 P A -0.9455
54 N A -1.8777
55 T A -1.6256
56 P A -1.5777
57 N A -2.2740
58 E A -2.6160
59 P A -2.2303
60 D A -2.5022
61 I A -1.4853
62 E A -1.9106
63 N A -1.2267
64 I A 0.0000
65 W A 0.0000
66 E A -1.3176
67 Q A -1.0870
68 L A 0.0000
69 R A -1.4640
70 D A -1.9530
71 R A -1.4064
72 I A 0.0000
73 Q A -2.8787
74 D A -3.6322
75 L A 0.0000
76 V A 0.0000
77 D A 0.0000
78 E A -2.8692
79 S A -1.7528
80 I A -1.0170
81 I A -1.7589
82 D A -2.3433
83 A A -1.1924
84 I A 0.0000
85 N A -1.6967
86 G A -1.6385
87 I A -1.5424
88 L A 0.0000
89 D A -2.8318
90 S A -2.4208
91 K A -2.5891
92 I A 0.0000
93 K A -3.1461
94 E A -3.2961
95 T A 0.0000
96 R A -2.5136
97 D A -3.0377
98 K A -2.9038
99 I A 0.0000
100 Q A -2.5891
101 D A -3.4926
102 I A 0.0000
103 N A -2.2943
104 E A -3.2077
105 T A -1.9016
106 I A -1.3369
107 E A -2.7187
108 N A -1.6721
109 F A 0.5926
110 G A -0.4083
111 Y A -0.7417
112 A A -0.7120
113 A A -0.5432
114 A A 0.0000
115 K A -2.0169
116 D A -2.6734
117 D A -2.8247
118 Y A 0.0000
119 I A -1.1671
120 G A -1.4763
121 L A 0.0000
122 V A 0.0000
123 T A -0.2838
124 H A -0.5821
125 Y A -0.4303
126 L A 0.0000
127 I A 0.8722
128 G A -0.3020
129 L A 0.0000
130 E A -1.0277
131 E A -2.0538
132 N A -1.3758
133 F A 0.0000
134 K A -1.7294
135 R A -2.3361
136 E A -3.0101
137 L A -2.4258
138 D A -2.9224
139 G A -2.3785
140 D A -2.5798
141 E A -1.9599
142 W A -0.6581
143 L A 0.0000
144 G A 0.0000
145 Y A 0.0000
146 A A 0.0000
147 I A 0.0000
148 L A 0.0000
149 P A 0.0000
150 L A 0.0000
151 L A 0.0000
152 A A 0.0000
153 T A 0.0000
154 T A 0.0000
155 V A 0.0000
156 S A 0.0000
157 L A 0.0000
158 Q A 0.0000
159 I A 0.0000
160 T A 0.0000
161 Y A 0.0000
162 M A 0.0000
163 A A 0.0000
164 C A 0.0000
165 G A 0.0000
166 L A 0.0000
167 D A -1.7837
168 Y A -1.6365
169 K A -2.5346
170 D A -3.1081
171 E A -2.8909
172 F A 0.0000
173 G A -1.9491
174 F A -1.8287
175 T A -1.5592
176 D A -2.2826
177 S A -1.5073
178 D A -1.6713
179 V A -1.5067
180 H A -2.1989
181 K A -1.8045
182 L A 0.0000
183 T A -2.2502
184 R A -3.0300
185 N A -2.1066
186 I A 0.0000
187 D A -3.1795
188 K A -3.3869
189 L A 0.0000
190 Y A 0.0000
191 D A -3.0871
192 D A -2.2069
193 V A 0.0000
194 S A -1.1285
195 S A -1.4224
196 Y A 0.0000
197 I A 0.0000
198 T A -0.8866
199 E A -1.8082
200 L A 0.0000
201 A A -0.7803
202 A A -0.9694
203 W A -0.8426
204 A A 0.0000
205 D A -1.2475
206 N A -1.9610
207 D A -1.6376
208 S A 0.0000
209 Y A 0.0000
210 N A -2.3849
211 N A -1.7383
212 A A 0.0000
213 N A -2.2868
214 Q A -1.9872
215 D A -2.3649
216 N A -1.6232
217 V A 0.0000
218 Y A 0.0000
219 D A -0.6866
220 E A 0.0000
221 V A 0.0000
222 M A 0.0000
223 G A 0.0000
224 A A 0.0000
225 R A 0.0000
226 S A 0.0000
227 W A 0.0000
228 C A 0.0000
229 T A 0.0000
230 V A 0.0000
231 H A 0.0000
232 G A 0.0000
233 F A 0.6869
234 E A 0.0000
235 H A 0.0000
236 M A 0.1941
237 L A 0.1494
238 I A 0.0000
239 W A 0.0000
240 Q A -1.7383
241 K A -1.5220
242 I A 0.0000
243 K A -2.6779
244 E A -2.5135
245 L A -1.3119
246 K A -1.7941
247 K A -2.1420
248 V A 0.0000
249 D A -1.1880
250 V A 0.0000
251 F A 1.3636
252 V A 0.0000
253 H A -0.3188
254 S A 0.0000
255 N A -0.5663
256 L A 0.2954
257 I A 0.0000
258 S A 0.0000
259 Y A 0.0000
260 S A 0.0000
261 P A 0.0000
262 A A -0.0789
263 V A 0.0000
264 G A -0.3739
265 F A -0.2189
266 P A -0.4157
267 S A -0.3278
268 G A -0.2887
269 N A -0.4348
270 F A 0.0000
271 N A -0.0146
272 Y A 0.8057
273 I A 0.0000
274 A A 0.0000
275 T A -0.0252
276 G A -0.7038
277 T A -1.4190
278 E A -2.0864
279 D A -2.9807
280 E A -2.8188
281 I A 0.0000
282 P A -1.1887
283 Q A -0.5461
284 P A -0.3539
285 L A 0.0000
286 K A -0.8459
287 P A 0.0000
288 N A -0.4873
289 M A -0.0291
290 F A 0.2060
291 G A -0.9222
292 E A -2.0759
293 R A -1.6696
294 R A -0.7072
295 N A 0.0000
296 R A -0.5342
297 I A 0.0000
298 V A -0.8529
299 K A -1.0675
300 I A 0.0000
301 E A 0.0000
302 S A 0.0000
303 W A -0.3279
304 N A 0.0000
305 S A 0.0000
306 I A 0.9476
307 E A 1.1123
308 I A 1.9850
309 H A 0.8219
310 Y A 1.8886
311 Y A 1.2745
312 N A 0.0026
313 R A 0.0000
314 V A 0.0000
315 G A 0.0000
316 R A -0.6614
317 L A 0.0000
318 K A -0.7837
319 L A 0.0000
320 T A -0.5128
321 Y A 0.0000
322 E A -1.2100
323 N A -1.0476
324 G A -0.9752
325 E A -0.6825
326 V A 0.4263
327 V A -0.2725
328 E A -1.6030
329 L A 0.0000
330 G A -0.9358
331 K A -1.4262
332 A A -0.9326
333 H A -1.1228
334 K A -1.4150
335 Y A -0.6240
336 D A -0.9541
337 E A -1.5383
338 H A -1.0565
339 Y A 0.1462
340 Q A -0.1149
341 S A -0.3937
342 I A -1.1258
343 E A -2.1981
344 L A 0.0000
345 N A -2.0785
346 G A -1.4079
347 A A -1.5491
348 Y A -0.4695
349 I A 0.0000
350 K A -1.3771
351 Y A -0.5194
352 V A 0.0000
353 D A -0.3399
354 V A 0.0000
355 I A 0.0000
356 A A -0.8474
357 N A -1.2102
358 G A -1.0855
359 P A -1.0985
360 E A -1.9950
361 A A 0.0000
362 I A 0.0000
363 D A 0.0000
364 R A -0.8921
365 I A 0.0000
366 V A 0.0000
367 F A 0.0000
368 H A -1.1802
369 F A 0.0000
370 S A -1.7245
371 D A -2.8395
372 D A -2.9997
373 R A -2.0490
374 T A -0.8489
375 F A 0.0000
376 V A 0.4511
377 V A 0.0000
378 G A -0.5291
379 E A -1.2387
380 N A -1.9076
381 S A -1.3919
382 G A -1.5354
383 K A -1.5902
384 P A -1.0189
385 S A -0.7375
386 V A -0.0515
387 R A -0.5867
388 L A 0.0000
389 Q A -0.3167
390 L A 0.0000
391 E A -0.0724
392 G A 0.0837
393 H A 0.0000
394 F A 0.0000
395 I A 0.0000
396 C A 0.0000
397 G A 0.0000
398 M A 0.0000
399 L A 0.0000
400 A A 0.0000
401 D A -0.5049
402 Q A 0.0000
403 E A -0.9615
404 G A -0.8582
405 S A 0.0000
406 D A 0.0000
407 K A -0.7096
408 V A 0.0000
409 A A 0.0000
410 A A 0.0000
411 F A 0.0000
412 S A 0.0000
413 V A 0.0000
414 A A 0.0000
415 Y A 0.0000
416 E A 0.0000
417 L A 0.0000
418 F A 0.2079
419 H A 0.0000
420 P A -0.8496
421 D A -1.9355
422 E A -1.2650
423 F A -0.6405
424 G A -1.1288
425 T A -0.5949
1 G B -1.8630
2 S B -2.1445
3 K B -2.4284
4 E B -2.3177
5 A B -1.7228
6 I B 0.0000
7 V B -0.9794
8 Q B -2.0132
9 A B -1.9939
10 L B -1.8080
11 T B -2.1999
12 E B -3.5434
13 R B -3.0916
14 R B -3.3557
15 K B -4.4193
16 K B -4.5470
17 R B -3.9616
18 L B 0.0000
19 E B -4.5340
20 Q B -3.8095
21 K B -3.7140
22 K B -2.3408
23 T B -1.5007
24 V B -0.2399
25 T B -0.1594
26 L B 0.1349
27 L B 0.2357
28 G B -0.2631
29 Y B -0.8472
30 E B -2.0091
31 F B 0.0000
32 K B -2.5904
33 F B 0.0000
34 E B -3.1641
35 V B 0.0000
36 K B -3.6051
37 L B 0.0000
38 E B -2.5154
39 E B -2.7681
40 I B -1.5873
41 N B -2.1620
42 G B -2.2688
43 E B -3.0035
44 L B 0.0000
45 I B -1.9566
46 A B 0.0000
47 K B -2.6779
48 G B 0.0000
49 K B -2.8010
50 I B 0.0000
51 R B -3.1009
52 C B 0.0000
53 E B -3.4981
54 D B -2.9988
55 L B -1.8320
56 P B -1.7974
57 G B -1.7423
58 L B 0.0000
59 E B -3.0341
60 A B 0.0000
61 K B -3.2723
62 A B -2.6710
63 E B -2.8692
64 G B -2.0093
65 D B -2.1736
66 S B 0.0000
67 T B -1.5721
68 E B -1.2123
69 L B 0.0000
70 A B 0.0000
71 L B -1.8595
72 E B -2.0395
73 E B -2.5302
74 L B 0.0000
75 K B -2.4982
76 E B -2.9975
77 K B -3.3240
78 F B 0.0000
79 L B 0.0000
80 E B -3.8242
81 I B -2.9684
82 A B 0.0000
83 E B -3.9131
84 E B -3.7994
85 K B -3.1199
86 G B -2.1889
87 I B -0.6891
88 F B 0.0000
89 S B -1.7747
90 P B -2.4192
91 E B -3.5937
92 E B -3.1339
93 V B 0.0000
94 E B -4.1751
95 K B -3.6975
96 F B 0.0000
97 K B -3.4483
98 A B -1.6417
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Laboratory of Theory of Biopolymers 2018