Project name: 7b34cab42804f88

Status: done

Started: 2026-05-26 12:00:42
Settings
Chain sequence(s) A: AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAA
C: AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAAG
B: AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAAG
D: KHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADDRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAAG
input PDB
Selected Chain(s) A,C,B,D
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:21:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:01)
Show buried residues

Minimal score value
-3.814
Maximal score value
0.5367
Average score
-0.7265
Total score value
-1105.7121

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
2 A B -1.9932
3 K B -2.7425
4 H B -1.5195
5 L B -0.3611
6 F B 0.0000
7 T B 0.0000
8 S B 0.0000
9 E B -0.2207
10 S B 0.0000
11 V B 0.0000
12 S B 0.0000
13 E B -0.6166
14 G B 0.0000
15 H B -0.3384
16 P B 0.0000
17 D B 0.0000
18 K B 0.0000
19 I B 0.0000
20 A B 0.0000
21 D B 0.0000
22 Q B -0.6287
23 I B 0.0000
24 S B 0.0000
25 D B 0.0000
26 A B 0.0000
27 V B 0.0000
28 L B 0.0000
29 D B -1.2730
30 A B -0.9723
31 I B 0.0000
32 L B 0.0000
33 E B -2.7796
34 Q B -2.4374
35 D B -1.9827
36 P B -1.9058
37 K B -2.2291
38 A B 0.0000
39 R B -1.0323
40 V B 0.0000
41 A B -0.3989
42 C B 0.0000
43 E B 0.0000
44 T B 0.0000
45 Y B 0.0000
46 V B 0.0000
47 K B 0.0000
48 T B 0.0000
49 G B 0.0000
50 M B 0.0000
51 V B 0.0000
52 M B 0.0000
53 V B 0.0000
54 G B 0.0000
55 G B 0.0000
56 E B 0.0000
57 I B -0.4971
58 T B -0.9366
59 T B -0.8199
60 S B -0.5379
61 A B 0.0000
62 W B 0.5367
63 V B -0.0202
64 D B -0.4403
65 I B -0.4135
66 E B -1.1852
67 E B -2.0326
68 I B -1.0973
69 T B 0.0000
70 R B -1.9060
71 K B -2.5364
72 T B 0.0000
73 V B 0.0000
74 R B -2.3485
75 E B -2.7955
76 I B 0.0000
77 G B -1.4905
78 Y B 0.0000
79 T B -1.1134
80 H B -1.4784
81 S B -1.5719
82 D B -2.1091
83 M B -0.7564
84 G B 0.0000
85 F B 0.0000
86 D B 0.0000
87 A B 0.0000
88 N B -1.4409
89 S B -0.6100
90 C B 0.0000
91 A B 0.0000
92 V B 0.0000
93 L B 0.0000
94 S B 0.0680
95 A B 0.0000
96 I B -0.0941
97 G B -1.2615
98 K B -2.0625
99 Q B -1.1649
100 S B 0.0000
101 P B -0.7220
102 D B 0.0000
103 I B -0.4544
104 N B -1.0509
105 Q B -1.4121
106 G B 0.0000
107 V B 0.0000
108 D B -2.1109
109 R B -2.2327
110 A B -1.5897
111 D B -2.2598
112 P B -1.3362
113 L B -0.5112
114 E B -1.8412
115 Q B 0.0000
116 G B 0.0000
117 A B 0.0000
118 G B 0.0000
119 D B -0.3164
120 Q B 0.0000
121 G B 0.0000
122 L B 0.0000
123 M B 0.0000
124 F B 0.0000
125 G B 0.0000
126 Y B 0.0000
127 A B 0.0000
128 T B 0.0000
129 N B -2.1120
130 E B -1.8436
131 T B -1.3339
132 D B -1.9658
133 V B -1.2112
134 L B -1.0303
135 M B 0.0000
136 P B 0.0000
137 A B 0.0000
138 P B 0.0000
139 I B 0.0000
140 T B -0.1891
141 Y B -0.3278
142 A B 0.0000
143 H B 0.0000
144 R B -1.4239
145 L B 0.0000
146 V B 0.0000
147 Q B -1.9292
148 R B -1.9505
149 Q B 0.0000
150 A B 0.0000
151 E B -2.9336
152 V B 0.0000
153 R B -2.3150
154 K B -3.3822
155 N B -2.8301
156 G B -1.9686
157 T B -1.2845
158 L B 0.0000
159 P B -1.1440
160 W B -0.8086
161 L B 0.0000
162 R B -0.5438
163 P B 0.0000
164 D B 0.0000
165 A B 0.0000
166 K B -0.2894
167 S B 0.0000
168 Q B 0.0000
169 V B 0.0000
170 T B 0.0000
171 F B 0.0000
172 Q B -0.8766
173 Y B 0.0000
174 D B -2.8089
175 D B -3.2491
176 G B -2.5404
177 K B -2.5767
178 I B -0.6859
179 V B 0.0479
180 G B 0.0000
181 I B 0.0000
182 D B -1.0940
183 A B 0.0000
184 V B 0.0000
185 V B 0.0000
186 L B 0.0000
187 S B 0.0000
188 T B 0.0000
189 Q B 0.0000
190 H B 0.0000
191 S B 0.0000
192 E B -2.8542
193 D B -2.5379
194 I B -2.2044
195 S B -2.5982
196 Q B -3.2752
197 K B -3.7840
198 D B -3.7164
199 L B 0.0000
200 Q B -2.9580
201 E B -3.7451
202 A B -2.7049
203 V B 0.0000
204 M B -2.0777
205 E B -2.8721
206 E B -1.9193
207 I B 0.0000
208 I B 0.0000
209 K B -1.7780
210 P B -1.2711
211 V B -0.8607
212 L B 0.0000
213 P B -0.6373
214 A B -0.9503
215 E B -1.5149
216 W B -0.3702
217 L B -0.9265
218 S B -1.2563
219 A B -1.1687
220 D B -2.2951
221 T B -1.7459
222 K B -2.0439
223 Y B -0.6444
224 F B -0.0502
225 I B 0.0000
226 N B 0.0000
227 P B -0.1712
228 T B 0.0000
229 G B -0.9081
230 R B -0.9202
231 F B -0.1894
232 V B -0.4080
233 I B 0.0512
234 G B 0.0000
235 G B 0.0000
236 P B 0.0000
237 M B -0.3084
238 G B -0.5382
239 D B -1.1460
240 C B 0.0000
241 G B 0.0000
242 L B 0.0000
243 T B 0.0000
244 G B 0.0000
245 R B 0.0000
246 K B -0.2581
247 I B 0.0000
248 I B 0.0000
249 V B 0.0000
250 D B 0.0000
251 T B 0.0000
252 Y B 0.0000
253 G B 0.0000
254 G B 0.0000
255 M B 0.0199
256 A B 0.0000
257 R B -0.2936
258 H B 0.0000
259 G B 0.0000
260 G B -0.2487
261 G B -0.2494
262 A B 0.0000
263 F B 0.0000
264 S B 0.0000
265 G B 0.0000
266 K B 0.0000
267 D B 0.0000
268 P B 0.0000
269 S B 0.0000
270 K B -0.3448
271 V B 0.0000
272 D B -0.3369
273 R B 0.0000
274 S B 0.0000
275 A B 0.0000
276 A B 0.0000
277 Y B 0.0000
278 A B 0.0000
279 A B 0.0000
280 R B 0.0000
281 Y B 0.0000
282 V B 0.0000
283 A B 0.0000
284 K B 0.0000
285 N B 0.0000
286 I B 0.0000
287 V B 0.0000
288 A B -1.3441
289 A B 0.0000
290 G B -1.6460
291 L B 0.0000
292 A B 0.0000
293 D B -2.0124
294 R B -1.5589
295 C B 0.0000
296 E B 0.0000
297 I B 0.0000
298 Q B 0.0000
299 V B 0.0000
300 S B 0.0000
301 Y B 0.0000
302 A B 0.0000
303 I B 0.0000
304 G B 0.0000
305 V B -0.4130
306 A B 0.0000
307 E B -1.4194
308 P B -0.6089
309 T B -0.4520
310 S B 0.0000
311 I B -0.2100
312 M B 0.0000
313 V B 0.0000
314 E B -0.8920
315 T B 0.0000
316 F B -0.0844
317 G B -0.9067
318 T B -1.2734
319 E B -1.8705
320 K B -2.1916
321 V B -1.2223
322 S B -1.3997
323 E B -2.2406
324 E B -2.7867
325 Q B -2.1429
326 L B 0.0000
327 T B -2.4216
328 E B -3.3632
329 L B 0.0000
330 V B 0.0000
331 R B -3.3509
332 E B -3.0815
333 F B -1.3036
334 F B 0.0000
335 D B -1.4854
336 L B 0.0000
337 R B -1.0566
338 P B 0.0000
339 Y B -0.1688
340 G B 0.0000
341 L B 0.0000
342 I B 0.0000
343 K B -2.1758
344 M B -1.1876
345 L B 0.0000
346 D B -2.3408
347 L B 0.0000
348 L B -1.2840
349 H B -1.6255
350 P B -1.2763
351 I B -0.7623
352 Y B 0.0000
353 K B -1.5031
354 E B -1.7446
355 T B 0.0000
356 A B 0.0000
357 A B 0.0000
358 Y B 0.0000
359 G B 0.0000
360 H B 0.0000
361 F B 0.0000
362 G B -0.9824
363 R B -1.6101
364 E B -2.6710
365 H B -2.1800
366 F B 0.0000
367 P B -1.4857
368 W B 0.0000
369 E B 0.0000
370 K B -2.2546
371 T B -1.8770
372 D B -2.4841
373 K B -1.7854
374 A B 0.0000
375 E B -3.0101
376 L B -1.5067
377 L B 0.0000
378 R B -3.2314
379 D B -2.9701
380 A B -1.6661
381 A B -1.6902
382 G B -1.9783
2 A C -2.6132
3 K C -3.2987
4 H C -2.1164
5 L C -0.5267
6 F C 0.0000
7 T C 0.0000
8 S C 0.0000
9 E C -0.2298
10 S C 0.0000
11 V C 0.0000
12 S C 0.0000
13 E C 0.0000
14 G C 0.0000
15 H C 0.0000
16 P C 0.0000
17 D C 0.0000
18 K C 0.0000
19 I C 0.0000
20 A C 0.0000
21 D C 0.0000
22 Q C 0.0000
23 I C 0.0000
24 S C 0.0000
25 D C 0.0000
26 A C -0.4888
27 V C 0.0000
28 L C 0.0000
29 D C -1.2454
30 A C -1.0004
31 I C 0.0000
32 L C 0.0000
33 E C -2.6615
34 Q C -2.4733
35 D C -2.0267
36 P C -1.9353
37 K C -2.0422
38 A C 0.0000
39 R C 0.0000
40 V C 0.0000
41 A C -0.3657
42 C C 0.0000
43 E C 0.0000
44 T C 0.0000
45 Y C 0.0000
46 V C 0.0000
47 K C 0.0000
48 T C -0.1366
49 G C 0.0000
50 M C 0.0000
51 V C 0.0000
52 M C 0.0000
53 V C 0.0000
54 G C 0.0000
55 G C 0.0000
56 E C 0.0000
57 I C -0.4450
58 T C -0.8272
59 T C -0.7873
60 S C -0.5357
61 A C 0.0000
62 W C 0.4949
63 V C -0.1047
64 D C -0.6325
65 I C -0.5387
66 E C -1.4021
67 E C -2.4866
68 I C 0.0000
69 T C 0.0000
70 R C -2.0464
71 K C -2.5066
72 T C 0.0000
73 V C 0.0000
74 R C -2.4861
75 E C -2.7832
76 I C 0.0000
77 G C -1.4850
78 Y C 0.0000
79 T C -1.2063
80 H C -1.5114
81 S C -1.5820
82 D C -2.1191
83 M C -0.7461
84 G C 0.0000
85 F C 0.0000
86 D C 0.0000
87 A C 0.0000
88 N C -1.6715
89 S C -0.7027
90 C C 0.0000
91 A C 0.0000
92 V C 0.0000
93 L C 0.0000
94 S C 0.1005
95 A C 0.0000
96 I C -0.0386
97 G C -1.0756
98 K C -2.0059
99 Q C -1.1149
100 S C 0.0000
101 P C -0.7344
102 D C 0.0000
103 I C -0.5029
104 N C -1.0417
105 Q C -1.4199
106 G C 0.0000
107 V C 0.0000
108 D C -1.8791
109 R C -2.0452
110 A C -1.4785
111 D C -2.2250
112 P C -1.4847
113 L C -1.0245
114 E C -2.4338
115 Q C -1.8126
116 G C 0.0000
117 A C 0.0000
118 G C 0.0000
119 D C -0.3674
120 Q C 0.0000
121 G C 0.0000
122 L C 0.0000
123 M C 0.0000
124 F C 0.0000
125 G C 0.0000
126 Y C 0.0000
127 A C 0.0000
128 T C 0.0000
129 N C -2.0894
130 E C -1.8470
131 T C -1.3543
132 D C -1.9799
133 V C -1.2346
134 L C -0.9945
135 M C 0.0000
136 P C 0.0000
137 A C 0.0000
138 P C 0.0000
139 I C 0.0000
140 T C -0.2783
141 Y C -0.3650
142 A C 0.0000
143 H C 0.0000
144 R C -1.3714
145 L C 0.0000
146 V C 0.0000
147 Q C -1.3340
148 R C -1.4819
149 Q C 0.0000
150 A C 0.0000
151 E C -2.0109
152 V C 0.0000
153 R C -1.9501
154 K C -3.0235
155 N C -2.5698
156 G C -1.8111
157 T C -1.1624
158 L C 0.0000
159 P C -0.9461
160 W C -0.7287
161 L C 0.0000
162 R C -0.4988
163 P C 0.0000
164 D C 0.0000
165 A C 0.0000
166 K C -0.2608
167 S C 0.0000
168 Q C 0.0000
169 V C 0.0000
170 T C 0.0000
171 F C 0.0000
172 Q C -0.7597
173 Y C 0.0000
174 D C -3.2925
175 D C -3.4525
176 G C -2.7171
177 K C -2.6966
178 I C -0.6617
179 V C 0.3056
180 G C 0.0000
181 I C 0.0000
182 D C -1.0040
183 A C 0.0000
184 V C 0.0000
185 V C 0.0000
186 L C 0.0000
187 S C 0.0000
188 T C 0.0000
189 Q C 0.0000
190 H C 0.0000
191 S C 0.0000
192 E C -2.8896
193 D C -2.6365
194 I C -2.2132
195 S C -2.6346
196 Q C -3.4976
197 K C -3.8140
198 D C -3.7433
199 L C 0.0000
200 Q C -3.0601
201 E C -3.8078
202 A C -2.7897
203 V C 0.0000
204 M C -2.1883
205 E C -2.9919
206 E C -2.0190
207 I C 0.0000
208 I C 0.0000
209 K C -2.0162
210 P C -1.2722
211 V C -0.9366
212 L C 0.0000
213 P C -0.6938
214 A C -1.0039
215 E C -1.4592
216 W C -0.2799
217 L C -0.9151
218 S C -1.2549
219 A C -1.1691
220 D C -2.2935
221 T C 0.0000
222 K C -2.0583
223 Y C -0.6918
224 F C -0.0999
225 I C 0.0000
226 N C 0.0000
227 P C -0.2668
228 T C 0.0000
229 G C -0.8752
230 R C -0.9376
231 F C -0.2263
232 V C -0.5260
233 I C -0.0632
234 G C 0.0000
235 G C 0.0000
236 P C 0.0000
237 M C -0.3212
238 G C -0.6297
239 D C -1.4152
240 C C 0.0000
241 G C 0.0000
242 L C 0.0000
243 T C 0.0000
244 G C 0.0000
245 R C 0.0000
246 K C -0.2621
247 I C 0.0000
248 I C 0.0000
249 V C 0.0000
250 D C 0.0000
251 T C 0.0000
252 Y C 0.0000
253 G C 0.0000
254 G C 0.0000
255 M C 0.0000
256 A C 0.0000
257 R C -0.3000
258 H C 0.0000
259 G C 0.0000
260 G C -0.2418
261 G C -0.2278
262 A C 0.0000
263 F C 0.0000
264 S C 0.0000
265 G C 0.0000
266 K C -0.2142
267 D C 0.0000
268 P C 0.0000
269 S C 0.0000
270 K C -0.3730
271 V C 0.0000
272 D C -0.3566
273 R C 0.0000
274 S C 0.0000
275 A C 0.0000
276 A C 0.0000
277 Y C 0.0000
278 A C 0.0000
279 A C 0.0000
280 R C 0.0000
281 Y C 0.0000
282 V C 0.0000
283 A C 0.0000
284 K C 0.0000
285 N C 0.0000
286 I C 0.0000
287 V C 0.0000
288 A C -1.2320
289 A C 0.0000
290 G C -1.6503
291 L C 0.0000
292 A C 0.0000
293 D C -1.9558
294 R C -1.4617
295 C C 0.0000
296 E C 0.0000
297 I C 0.0000
298 Q C 0.0000
299 V C 0.0000
300 S C 0.0000
301 Y C 0.0000
302 A C 0.0000
303 I C 0.0000
304 G C 0.0000
305 V C -0.6374
306 A C 0.0000
307 E C -2.2539
308 P C -1.0664
309 T C 0.0000
310 S C 0.0000
311 I C 0.0000
312 M C 0.0000
313 V C 0.0000
314 E C -0.6407
315 T C 0.0000
316 F C 0.0615
317 G C -0.8059
318 T C -1.1679
319 E C -1.7954
320 K C -2.1269
321 V C -1.2909
322 S C -1.3748
323 E C -1.9311
324 E C -2.4414
325 Q C -2.4725
326 L C 0.0000
327 T C -2.4278
328 E C -3.5057
329 L C -2.2610
330 V C 0.0000
331 R C -3.5170
332 E C -3.1099
333 F C -1.3698
334 F C 0.0000
335 D C -1.9883
336 L C 0.0000
337 R C -1.6253
338 P C 0.0000
339 Y C -0.7059
340 G C 0.0000
341 L C 0.0000
342 I C 0.0000
343 K C -2.2453
344 M C -1.2202
345 L C 0.0000
346 D C -2.3620
347 L C 0.0000
348 L C -1.4073
349 H C -1.8530
350 P C -1.3224
351 I C -0.7583
352 Y C 0.0000
353 K C -1.1689
354 E C -1.5177
355 T C 0.0000
356 A C 0.0000
357 A C 0.0000
358 Y C -0.4370
359 G C 0.0000
360 H C 0.0000
361 F C 0.0000
362 G C -0.9768
363 R C -1.6235
364 E C -2.5816
365 H C -2.1299
366 F C 0.0000
367 P C -1.3712
368 W C 0.0000
369 E C 0.0000
370 K C -2.1557
371 T C -1.9114
372 D C -2.4805
373 K C -1.8117
374 A C 0.0000
375 E C -3.0236
376 L C -1.5175
377 L C 0.0000
378 R C -3.2895
379 D C -3.0127
380 A C -1.6980
381 A C -1.7996
382 G C -1.3463
3 K D -3.5543
4 H D -2.1215
5 L D -0.4890
6 F D 0.0000
7 T D 0.0000
8 S D 0.0000
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379 D A -2.8218
380 A A -1.5652
381 A A -1.3909
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Laboratory of Theory of Biopolymers 2018