Project name: f316e4d274e6d64

Status: done

Started: 2026-05-26 12:04:08
Settings
Chain sequence(s) A: AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAA
B: AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVMVGGEITTSAWVDIEEITRKTVREIGYTHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEDISQKDLQEAVMEEIIKPVLPAEWLSADTKYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVSEEQLTELVREFFDLRPYGLIKMLDLLHPIYKETAAYGHFGREHFPWEKTDKAELLRDAAG
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]                                                (00:00:00)
[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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:45)
Show buried residues

Minimal score value
-3.7808
Maximal score value
1.29
Average score
-0.8219
Total score value
-625.4901

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 -1.7953
3 K B -2.7863
4 H B -1.4443
5 L B 0.3167
6 F B 0.3589
7 T B 0.0062
8 S B 0.0000
9 E B -1.0891
10 S B 0.0000
11 V B 0.0000
12 S B 0.0000
13 E B -0.6056
14 G B 0.0000
15 H B 0.0000
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 0.0000
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 -1.2738
30 A B -1.0026
31 I B 0.0000
32 L B 0.0000
33 E B -2.8193
34 Q B -2.4600
35 D B -2.0012
36 P B -1.9396
37 K B -2.2415
38 A B 0.0000
39 R B -1.3005
40 V B 0.0000
41 A B -1.2307
42 C B 0.0000
43 E B -1.8607
44 T B 0.0000
45 Y B 0.2817
46 V B 0.0000
47 K B -0.6223
48 T B -0.5400
49 G B -0.3828
50 M B 0.0422
51 V B 0.0000
52 M B 0.2326
53 V B 0.0000
54 G B -0.6583
55 G B -1.5678
56 E B -2.1468
57 I B 0.0000
58 T B -1.2923
59 T B -0.9850
60 S B -0.5614
61 A B 0.0000
62 W B 0.5964
63 V B -0.0476
64 D B -0.4646
65 I B -0.3988
66 E B -1.0868
67 E B -1.9753
68 I B 0.0000
69 T B 0.0000
70 R B -2.0086
71 K B -2.3819
72 T B 0.0000
73 V B 0.0000
74 R B -2.5143
75 E B -2.7394
76 I B 0.0000
77 G B -1.5926
78 Y B 0.0000
79 T B -1.7318
80 H B -2.0715
81 S B -1.7987
82 D B -2.1421
83 M B -0.7566
84 G B -0.4265
85 F B 0.0000
86 D B -1.6226
87 A B 0.0000
88 N B -1.9853
89 S B -1.0708
90 C B 0.0000
91 A B -0.1632
92 V B 0.0000
93 L B 0.4768
94 S B 0.2755
95 A B -0.1293
96 I B -0.6814
97 G B -1.4947
98 K B -2.4384
99 Q B -1.7345
100 S B -1.5208
101 P B -1.7620
102 D B -2.1065
103 I B -0.9615
104 N B -1.7550
105 Q B -2.3533
106 G B -1.3415
107 V B 0.0000
108 D B -2.1942
109 R B -2.7028
110 A B -1.8082
111 D B -2.3359
112 P B -1.3820
113 L B -0.5041
114 E B -1.8490
115 Q B -1.4433
116 G B 0.0000
117 A B 0.0000
118 G B 0.0000
119 D B -0.6987
120 Q B -1.0034
121 G B -0.5013
122 L B 0.2436
123 M B 0.0000
124 F B -0.2975
125 G B 0.0000
126 Y B 0.0000
127 A B 0.0000
128 T B 0.0000
129 N B -2.1288
130 E B -1.8764
131 T B -1.3545
132 D B -1.9976
133 V B -1.2767
134 L B -1.0597
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 -0.2754
141 Y B -0.4907
142 A B 0.0000
143 H B 0.0000
144 R B -1.4504
145 L B 0.0000
146 V B 0.0000
147 Q B -1.6227
148 R B -1.7315
149 Q B 0.0000
150 A B 0.0000
151 E B -2.4751
152 V B 0.0000
153 R B -2.1583
154 K B -3.2450
155 N B -2.7201
156 G B -1.9086
157 T B -1.2337
158 L B 0.0000
159 P B -1.1443
160 W B -0.8088
161 L B 0.0000
162 R B -0.3756
163 P B 0.0000
164 D B 0.0000
165 A B 0.0000
166 K B -1.3076
167 S B 0.0000
168 Q B -0.7888
169 V B 0.0000
170 T B -0.1280
171 F B 0.0000
172 Q B -0.6202
173 Y B 0.0000
174 D B -2.8267
175 D B -3.3527
176 G B -2.6310
177 K B -2.6163
178 I B -0.7672
179 V B 0.0029
180 G B 0.0000
181 I B 0.0000
182 D B -0.5294
183 A B -0.3509
184 V B 0.0000
185 V B 0.1835
186 L B 0.0000
187 S B -0.4815
188 T B 0.0000
189 Q B 0.0000
190 H B 0.0000
191 S B 0.0000
192 E B -2.8411
193 D B -2.5342
194 I B -2.1843
195 S B -2.7245
196 Q B -3.5177
197 K B -3.7654
198 D B -3.7038
199 L B 0.0000
200 Q B -2.9036
201 E B -3.7603
202 A B -2.7411
203 V B 0.0000
204 M B -2.1745
205 E B -2.9572
206 E B -1.9892
207 I B 0.0000
208 I B 0.0000
209 K B -1.9850
210 P B -1.3859
211 V B -0.9298
212 L B 0.0000
213 P B -0.6659
214 A B -0.9815
215 E B -1.5030
216 W B -0.3397
217 L B -0.8082
218 S B -1.1286
219 A B -1.0344
220 D B -2.0667
221 T B -1.3218
222 K B -1.0487
223 Y B 0.1429
224 F B 0.8084
225 I B 0.0000
226 N B 0.0000
227 P B -0.4647
228 T B -0.6817
229 G B -1.5733
230 R B -1.9619
231 F B -0.4028
232 V B -0.0272
233 I B 1.2900
234 G B 0.0000
235 G B 0.0000
236 P B 0.0000
237 M B 0.0391
238 G B -0.4791
239 D B -1.6316
240 C B -0.7386
241 G B 0.0000
242 L B -0.5207
243 T B -0.7914
244 G B -0.9697
245 R B -1.2646
246 K B -0.5929
247 I B -0.0624
248 I B 0.0736
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 -0.5885
255 M B -0.2784
256 A B -0.8380
257 R B -1.9899
258 H B -1.0755
259 G B -0.7171
260 G B -0.6521
261 G B -0.3132
262 A B -0.4545
263 F B 0.0000
264 S B 0.0000
265 G B 0.0000
266 K B -0.7754
267 D B 0.0000
268 P B 0.0000
269 S B 0.0000
270 K B -0.5898
271 V B 0.0000
272 D B -0.5873
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 -1.3472
289 A B 0.0000
290 G B -1.6638
291 L B 0.0000
292 A B 0.0000
293 D B -2.0094
294 R B -1.5532
295 C B 0.0000
296 E B 0.0000
297 I B 0.0000
298 Q B -0.0973
299 V B 0.0000
300 S B 0.0000
301 Y B 0.0000
302 A B -0.1925
303 I B 0.4685
304 G B -0.2782
305 V B 0.1073
306 A B 0.0000
307 E B -1.7570
308 P B -0.6906
309 T B -0.4164
310 S B -0.0589
311 I B -0.0068
312 M B -0.0424
313 V B 0.0000
314 E B -0.8477
315 T B 0.0000
316 F B -0.1386
317 G B -0.8957
318 T B -1.2670
319 E B -1.8735
320 K B -2.2051
321 V B -1.2915
322 S B -1.5669
323 E B -2.2102
324 E B -2.7683
325 Q B -2.3785
326 L B 0.0000
327 T B -2.4939
328 E B -3.5768
329 L B 0.0000
330 V B 0.0000
331 R B -3.3938
332 E B -3.1285
333 F B -1.3203
334 F B 0.0000
335 D B -1.4865
336 L B 0.0000
337 R B -0.9863
338 P B 0.0000
339 Y B -0.0503
340 G B 0.0000
341 L B 0.0000
342 I B -0.9488
343 K B -2.0439
344 M B -1.1161
345 L B 0.0000
346 D B -2.3078
347 L B 0.0000
348 L B -1.2856
349 H B -1.8074
350 P B -1.3179
351 I B -0.7964
352 Y B 0.0000
353 K B -1.2222
354 E B -1.5832
355 T B 0.0000
356 A B 0.0000
357 A B 0.0000
358 Y B -0.5152
359 G B 0.0000
360 H B 0.0000
361 F B 0.0000
362 G B -0.9783
363 R B -1.6166
364 E B -2.6679
365 H B -2.1731
366 F B 0.0000
367 P B -1.4826
368 W B 0.0000
369 E B 0.0000
370 K B -2.2502
371 T B -1.8546
372 D B -2.4549
373 K B -1.7132
374 A B 0.0000
375 E B -2.8840
376 L B -1.2972
377 L B 0.0000
378 R B -3.0561
379 D B -2.8508
380 A B -1.5819
381 A B -1.6220
382 G B -1.9219
2 A A -1.8100
3 K A -2.8167
4 H A -1.3948
5 L A 0.4671
6 F A 0.3697
7 T A 0.0060
8 S A 0.0000
9 E A -1.0782
10 S A 0.0000
11 V A 0.0000
12 S A 0.0000
13 E A 0.0000
14 G A 0.0000
15 H A -0.5366
16 P A 0.0000
17 D A 0.0000
18 K A 0.0000
19 I A 0.0000
20 A A 0.0000
21 D A 0.0000
22 Q A 0.0000
23 I A 0.0000
24 S A 0.0000
25 D A 0.0000
26 A A -0.4824
27 V A 0.0000
28 L A 0.0000
29 D A -1.2521
30 A A -0.9293
31 I A 0.0000
32 L A 0.0000
33 E A -2.8496
34 Q A -2.4480
35 D A -1.9922
36 P A -1.9470
37 K A -2.2496
38 A A 0.0000
39 R A -1.2573
40 V A 0.0000
41 A A -1.2889
42 C A 0.0000
43 E A -1.7992
44 T A 0.0000
45 Y A 0.5097
46 V A 0.0000
47 K A -0.4542
48 T A -0.4681
49 G A -0.3763
50 M A 0.0690
51 V A 0.0000
52 M A 0.2680
53 V A 0.0000
54 G A -0.6648
55 G A -1.5727
56 E A -2.2763
57 I A 0.0000
58 T A -1.2394
59 T A -0.9631
60 S A -0.5545
61 A A 0.0000
62 W A 0.6502
63 V A 0.2159
64 D A -0.3783
65 I A -0.3436
66 E A -1.1461
67 E A -2.0985
68 I A -1.0675
69 T A 0.0000
70 R A -2.1564
71 K A -2.6084
72 T A 0.0000
73 V A 0.0000
74 R A -2.6945
75 E A -2.8456
76 I A 0.0000
77 G A -1.5977
78 Y A 0.0000
79 T A -1.7448
80 H A -2.0537
81 S A -1.7729
82 D A -2.1204
83 M A -0.6771
84 G A -0.4150
85 F A 0.0000
86 D A -1.6143
87 A A 0.0000
88 N A -2.0416
89 S A -1.0560
90 C A 0.0000
91 A A -0.1618
92 V A 0.0000
93 L A 0.4834
94 S A 0.2868
95 A A -0.1346
96 I A -0.6345
97 G A -1.3664
98 K A -2.2353
99 Q A -1.7021
100 S A -1.5347
101 P A -1.6633
102 D A -2.1249
103 I A -1.0274
104 N A -1.8668
105 Q A -2.4524
106 G A -1.5126
107 V A 0.0000
108 D A -2.7009
109 R A -3.0550
110 A A -1.9702
111 D A -2.5508
112 P A -1.7190
113 L A -1.0753
114 E A -2.6136
115 Q A -2.0732
116 G A 0.0000
117 A A 0.0000
118 G A 0.0000
119 D A -0.7457
120 Q A -1.0507
121 G A -0.5376
122 L A 0.1525
123 M A 0.0000
124 F A 0.0000
125 G A 0.0000
126 Y A 0.0000
127 A A 0.0000
128 T A 0.0000
129 N A -2.3136
130 E A -2.0013
131 T A -1.3989
132 D A -2.0331
133 V A -1.4373
134 L A -1.1583
135 M A 0.0000
136 P A 0.0000
137 A A 0.0000
138 P A 0.0000
139 I A 0.0000
140 T A -0.3331
141 Y A -0.4693
142 A A 0.0000
143 H A 0.0000
144 R A -1.3409
145 L A 0.0000
146 V A 0.0000
147 Q A -1.5170
148 R A -1.7485
149 Q A 0.0000
150 A A 0.0000
151 E A -2.6773
152 V A 0.0000
153 R A -2.1100
154 K A -3.2770
155 N A -2.7482
156 G A -1.8611
157 T A -1.1682
158 L A -0.8361
159 P A -1.0221
160 W A -0.6986
161 L A 0.0000
162 R A 0.0000
163 P A 0.0000
164 D A 0.0000
165 A A 0.0000
166 K A -1.2951
167 S A 0.0000
168 Q A -0.7541
169 V A 0.0000
170 T A -0.2698
171 F A 0.0000
172 Q A -0.6630
173 Y A 0.0000
174 D A -2.8752
175 D A -3.3886
176 G A -2.6460
177 K A -2.5991
178 I A -0.6538
179 V A 0.2152
180 G A 0.0000
181 I A 0.0000
182 D A -0.9137
183 A A -0.7609
184 V A 0.0000
185 V A -0.0052
186 L A 0.0000
187 S A -0.5161
188 T A 0.0000
189 Q A 0.0000
190 H A 0.0000
191 S A -1.5316
192 E A -2.8863
193 D A -2.5520
194 I A -2.1811
195 S A -2.7412
196 Q A -3.5440
197 K A -3.7717
198 D A -3.7253
199 L A 0.0000
200 Q A -3.0025
201 E A -3.7808
202 A A -2.7652
203 V A 0.0000
204 M A -2.3058
205 E A -3.0871
206 E A -2.1069
207 I A 0.0000
208 I A 0.0000
209 K A -2.3370
210 P A -1.4387
211 V A -1.0338
212 L A 0.0000
213 P A -0.7214
214 A A -1.0264
215 E A -1.4747
216 W A -0.3248
217 L A -0.9053
218 S A -1.2145
219 A A -1.1632
220 D A -2.2854
221 T A -1.7391
222 K A -1.8867
223 Y A -0.4047
224 F A 0.3818
225 I A 0.0000
226 N A 0.0000
227 P A -0.5576
228 T A -0.7148
229 G A -1.5784
230 R A -2.0003
231 F A -0.4284
232 V A -0.1285
233 I A 1.1652
234 G A 0.0000
235 G A 0.0000
236 P A 0.0000
237 M A 0.1293
238 G A -0.3460
239 D A -1.4504
240 C A -0.3892
241 G A 0.0000
242 L A -0.3383
243 T A -0.7632
244 G A 0.0000
245 R A -1.6640
246 K A -0.8042
247 I A -0.1830
248 I A -0.0086
249 V A 0.0000
250 D A 0.0000
251 T A 0.0000
252 Y A 0.0000
253 G A 0.0000
254 G A -0.5207
255 M A -0.2383
256 A A -0.8110
257 R A -1.8788
258 H A -0.9996
259 G A -0.6135
260 G A -0.5811
261 G A -0.4016
262 A A -0.4895
263 F A 0.0000
264 S A 0.0000
265 G A 0.0000
266 K A -0.7855
267 D A 0.0000
268 P A 0.0000
269 S A 0.0000
270 K A -0.6271
271 V A 0.0000
272 D A -0.6274
273 R A 0.0000
274 S A 0.0000
275 A A 0.0000
276 A A 0.0000
277 Y A 0.0000
278 A A 0.0000
279 A A 0.0000
280 R A 0.0000
281 Y A 0.0000
282 V A 0.0000
283 A A 0.0000
284 K A 0.0000
285 N A 0.0000
286 I A 0.0000
287 V A 0.0000
288 A A -1.4226
289 A A 0.0000
290 G A -1.6350
291 L A 0.0000
292 A A 0.0000
293 D A -2.5648
294 R A -1.8012
295 C A 0.0000
296 E A 0.0000
297 I A 0.0000
298 Q A -0.2145
299 V A 0.0000
300 S A -0.3225
301 Y A 0.0000
302 A A -0.2588
303 I A 0.4690
304 G A -0.6323
305 V A -0.1128
306 A A 0.0000
307 E A -2.1635
308 P A -0.9071
309 T A -0.5230
310 S A -0.1645
311 I A -0.0270
312 M A -0.0583
313 V A 0.0000
314 E A -0.8493
315 T A 0.0000
316 F A -0.2305
317 G A -0.9816
318 T A -1.4586
319 E A -2.0654
320 K A -2.2613
321 V A -1.2823
322 S A -1.5564
323 E A -2.1718
324 E A -2.7201
325 Q A -2.2828
326 L A 0.0000
327 T A -2.4189
328 E A -3.5356
329 L A 0.0000
330 V A 0.0000
331 R A -3.4565
332 E A -3.1948
333 F A -1.4311
334 F A 0.0000
335 D A -1.8897
336 L A 0.0000
337 R A -1.4548
338 P A 0.0000
339 Y A -0.8011
340 G A 0.0000
341 L A 0.0000
342 I A 0.0000
343 K A -2.2378
344 M A -1.2497
345 L A 0.0000
346 D A -2.3584
347 L A 0.0000
348 L A -1.3654
349 H A -1.8339
350 P A -1.3386
351 I A -0.7934
352 Y A 0.0000
353 K A -1.2409
354 E A -1.6763
355 T A 0.0000
356 A A 0.0000
357 A A 0.0000
358 Y A -0.4636
359 G A 0.0000
360 H A 0.0000
361 F A 0.0000
362 G A -1.0155
363 R A -1.7081
364 E A -2.7294
365 H A -2.2202
366 F A 0.0000
367 P A -1.4349
368 W A 0.0000
369 E A 0.0000
370 K A -2.2847
371 T A -1.9911
372 D A -2.5373
373 K A -1.8702
374 A A 0.0000
375 E A -2.9855
376 L A -1.4670
377 L A 0.0000
378 R A -3.1292
379 D A -2.8374
380 A A -1.5774
381 A A -1.3991
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Laboratory of Theory of Biopolymers 2018