Project name: 41daf1dff88052c

Status: done

Started: 2026-04-30 14:48:09
Settings
Chain sequence(s) A: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDKHNGKLCLLRGVAPLHLGNCNIAGWILGNPECESLSTASSWSYIVETSSSNNGTCYPGDFINYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGKKSIYKNLILLVKKGNSYPKLNKSYINNKGKEVLVLWGIHHPSTSVDQQSLYQNSDAYVFVGSSRYSKKFKPEIATRPKVRDQEGRMNYYWTLVEPGDLITFEATGNLVVPRYAFASERNSGSGIIISDTPVHDCNTTCQTPKGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWLGYHHQNEQGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDYHDSNSKNLYLKVRSQLKNNAKEIGNGCLEFYHKCDNTCMESVRNGTYDYPKYGEEAKLNREEIK
C: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDKHNGKLCLLRGVAPLHLGNCNIAGWILGNPECESLSTASSWSYIVETSSSNNGTCYPGDFINYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGKKSIYKNLILLVKKGNSYPKLNKSYINNKGKEVLVLWGIHHPSTSVDQQSLYQNSDAYVFVGSSRYSKKFKPEIATRPKVRDQEGRMNYYWTLVEPGDLITFEATGNLVVPRYAFASERNSGSGIIISDTPVHDCNTTCQTPKGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWLGYHHQNEQGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDYHDSNSKNLYLKVRSQLKNNAKEIGNGCLEFYHKCDNTCMESVRNGTYDYPKYGEEAKLNREEIK
B: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDKHNGKLCLLRGVAPLHLGNCNIAGWILGNPECESLSTASSWSYIVETSSSNNGTCYPGDFINYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGKKSIYKNLILLVKKGNSYPKLNKSYINNKGKEVLVLWGIHHPSTSVDQQSLYQNSDAYVFVGSSRYSKKFKPEIATRPKVRDQEGRMNYYWTLVEPGDLITFEATGNLVVPRYAFASERNSGSGIIISDTPVHDCNTTCQTPKGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWLGYHHQNEQGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDYHDSNSKNLYLKVRSQLKNNAKEIGNGCLEFYHKCDNTCMESVRNGTYDYPKYGEEAKLNREEIK
input PDB
Selected Chain(s) A,C,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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:52:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:52:52)
Show buried residues

Minimal score value
-3.4116
Maximal score value
1.7086
Average score
-0.7829
Total score value
-1176.7627

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 D A -2.1690
2 T A -1.2527
3 L A 0.0000
4 C A 0.0000
5 I A 0.0000
6 G A 0.0000
7 Y A 0.0000
8 H A 0.0088
9 A A -0.1839
10 N A -0.6849
11 N A -1.5029
12 S A -0.9961
13 T A -0.7789
14 D A -1.0874
15 T A -1.3175
16 V A 0.0000
17 D A -1.7100
18 T A 0.0000
19 V A 0.0000
20 L A -1.1233
21 E A -2.1503
22 K A -2.7838
23 N A -2.4457
24 V A 0.0000
25 T A -0.9389
26 V A 0.0000
27 T A 0.0000
28 H A -0.3280
29 S A -0.2901
30 V A -0.1548
31 N A -0.9530
32 L A 0.0000
33 L A 0.0000
34 E A -2.1053
35 D A -3.1918
36 K A -3.3767
37 H A -2.6861
38 N A -1.8269
39 G A -1.4270
40 K A -1.5999
41 L A 0.0000
42 C A 0.0000
43 L A -1.0508
44 L A 0.0000
45 R A -2.1039
46 G A -1.4436
47 V A -0.1881
48 A A -0.3916
49 P A 0.1055
50 L A 0.0000
51 H A -0.3226
52 L A 0.0000
53 G A -1.2269
54 N A -1.9261
55 C A 0.0000
56 N A -0.9272
57 I A 0.0000
58 A A 0.0000
59 G A 0.0000
60 W A 0.0000
61 I A 0.0000
62 L A 0.0000
63 G A 0.0000
64 N A 0.0000
65 P A 0.0000
66 E A -2.8297
67 C A 0.0000
68 E A -2.5462
69 S A -1.3136
70 L A -0.6270
71 S A -0.9922
72 T A -0.7699
73 A A -0.6024
74 S A -0.8906
75 S A -0.8131
76 W A 0.0000
77 S A -0.3846
78 Y A 0.0000
79 I A 0.0000
80 V A 0.0000
81 E A 0.0000
82 T A -0.8931
83 S A -0.8899
84 S A -1.3778
85 S A -1.2653
86 N A -1.9763
87 N A -1.5605
88 G A 0.0000
89 T A -0.5484
90 C A 0.0000
91 Y A 0.0000
92 P A 0.0000
93 G A -1.3402
94 D A -2.0817
95 F A 0.0000
96 I A -0.3026
97 N A -0.4628
98 Y A -0.5901
99 E A 0.0000
100 E A 0.0000
101 L A 0.0000
102 R A 0.0000
103 E A -0.5632
104 Q A -0.8601
105 L A 0.0000
106 S A 0.0000
107 S A 0.0000
108 V A 0.0000
109 S A -1.2600
110 S A -1.6599
111 F A 0.0000
112 E A -2.4461
113 R A -1.5925
114 F A -0.8882
115 E A -0.9074
116 I A 0.0000
117 F A 0.0000
118 P A -0.7285
119 K A -1.0425
120 T A -0.4897
121 S A -0.4860
122 S A 0.0000
123 W A 0.0000
124 P A -1.2255
125 N A -2.1755
126 H A 0.0000
127 D A -2.0935
128 T A -1.6582
129 N A -2.0675
130 K A -2.4881
131 G A 0.0000
132 V A -0.6768
133 T A 0.0000
134 A A -1.4174
135 A A 0.0000
136 C A 0.0000
137 P A -1.5762
138 H A -1.7167
139 A A -1.2947
140 G A -1.7004
141 K A -2.6105
142 K A -2.3596
143 S A 0.0000
144 I A -0.5339
145 Y A 0.0000
146 K A -1.2273
147 N A 0.0000
148 L A 0.0000
149 I A 0.0000
150 L A 0.0000
151 L A 0.0000
152 V A 0.0000
153 K A -2.3356
154 K A -3.0750
155 G A -2.2641
156 N A -2.3899
157 S A -2.1447
158 Y A 0.0000
159 P A -1.8890
160 K A -2.2651
161 L A 0.0000
162 N A -2.0584
163 K A -1.2582
164 S A -0.1498
165 Y A 0.7051
166 I A 1.1518
167 N A 0.0000
168 N A -1.7233
169 K A -2.0670
170 G A -1.9871
171 K A -2.4798
172 E A -2.2884
173 V A 0.0000
174 L A 0.0000
175 V A 0.0000
176 L A 0.0000
177 W A 0.0000
178 G A 0.0000
179 I A 0.0000
180 H A 0.0000
181 H A 0.0000
182 P A 0.0000
183 S A -0.2637
184 T A 0.0819
185 S A -0.0204
186 V A 0.8862
187 D A -0.2975
188 Q A 0.0000
189 Q A -1.2206
190 S A -0.7268
191 L A -0.9278
192 Y A 0.0000
193 Q A -1.9018
194 N A -1.8606
195 S A -1.4181
196 D A -2.3734
197 A A 0.0000
198 Y A -1.1626
199 V A 0.0000
200 F A 0.0000
201 V A 0.0000
202 G A 0.0000
203 S A 0.0000
204 S A -1.4729
205 R A -2.1996
206 Y A -1.1354
207 S A -1.2930
208 K A -1.4611
209 K A -1.4693
210 F A 0.0000
211 K A -2.1705
212 P A -1.2135
213 E A -1.0491
214 I A -0.1939
215 A A 0.0000
216 T A -0.4479
217 R A 0.0000
218 P A 0.0000
219 K A -2.7323
220 V A -2.2833
221 R A -3.0337
222 D A -3.2727
223 Q A -2.2980
224 E A -1.7162
225 G A 0.0000
226 R A 0.0000
227 M A 0.0000
228 N A -0.8272
229 Y A 0.0000
230 Y A 0.0060
231 W A 0.3162
232 T A -0.1799
233 L A -0.5011
234 V A 0.0000
235 E A -2.5655
236 P A -1.9046
237 G A -1.2475
238 D A -0.8233
239 L A 0.0303
240 I A 0.0000
241 T A -0.1661
242 F A 0.0000
243 E A -1.2531
244 A A 0.0000
245 T A -1.2911
246 G A 0.0000
247 N A 0.0000
248 L A 0.0000
249 V A 0.0000
250 V A 0.0000
251 P A 0.0000
252 R A -0.8236
253 Y A -0.8234
254 A A 0.0000
255 F A 0.0000
256 A A 0.0000
257 S A 0.0000
258 E A -3.0162
259 R A -2.5697
260 N A -2.1810
261 S A -1.1918
262 G A -1.1436
263 S A -0.7966
264 G A 0.0000
265 I A 0.0000
266 I A 0.0000
267 I A 0.6532
268 S A -0.5073
269 D A -1.8042
270 T A -1.1561
271 P A -0.8175
272 V A -0.3975
273 H A -1.3813
274 D A -2.1899
275 C A -1.6029
276 N A -2.0862
277 T A 0.0000
278 T A -1.5945
279 C A 0.0000
280 Q A 0.0000
281 T A 0.0000
282 P A -0.5389
283 K A -1.6687
284 G A 0.0000
285 A A 0.0000
286 I A 0.0000
287 N A -2.0048
288 T A -1.2309
289 S A -0.9769
290 L A -0.9644
291 P A 0.0000
292 F A 0.0000
293 Q A 0.0000
294 N A -1.6824
295 I A 0.0000
296 H A -0.6576
297 P A -0.2349
298 I A 0.5623
299 T A 0.0000
300 I A 0.0000
301 G A -1.5078
302 K A -1.9888
303 C A 0.0000
304 P A 0.0000
305 K A -0.6064
306 Y A -0.2918
307 V A 0.0000
308 K A -1.8891
309 S A 0.0000
310 T A -1.2752
311 K A -1.5820
312 L A 0.0000
313 R A -0.9491
314 L A 0.0000
315 A A 0.0000
316 T A 0.0000
317 G A 0.0000
318 L A 0.0000
319 R A -0.7595
320 N A 0.0000
321 V A 0.4367
322 P A 0.2208
323 S A 0.4709
324 I A 1.4513
325 Q A -0.9523
326 S A -1.1967
327 R A -1.7022
328 G A -0.5650
329 L A 0.5683
330 F A 1.0958
331 G A 0.1158
332 A A 0.0000
333 I A 0.6615
334 A A 1.0389
335 G A 1.2297
336 F A 1.6183
337 I A 0.6842
338 E A -1.0014
339 G A -0.6701
340 G A 0.3031
341 W A 0.0000
342 T A -0.1444
343 G A -0.5800
344 M A 0.0000
345 V A -0.6768
346 D A -2.1677
347 G A 0.0000
348 W A 0.0000
349 L A 0.0000
350 G A 0.0000
351 Y A 0.0000
352 H A 0.0000
353 H A -1.3693
354 Q A -2.0575
355 N A -2.8841
356 E A -3.0496
357 Q A -2.6025
358 G A -1.8760
359 S A -1.0571
360 G A -0.1819
361 Y A 0.8102
362 A A 0.6153
363 A A -0.1394
364 D A -0.7946
365 L A -0.1070
366 K A -2.0292
367 S A -1.8707
368 T A -1.4426
369 Q A -2.1730
370 N A -2.6882
371 A A -1.9981
372 I A -1.4889
373 D A -2.3365
374 K A -2.5113
375 I A 0.0000
376 T A -1.6333
377 N A -2.5970
378 K A 0.0000
379 V A 0.0000
380 N A -2.4407
381 S A -1.9673
382 V A 0.0000
383 I A 0.0000
384 E A -2.7225
385 K A -2.2747
386 M A 0.0000
387 N A -1.6918
388 T A -1.7823
389 Q A -2.0539
390 F A -0.6138
391 T A -0.2633
392 A A -0.0520
393 V A -0.1277
394 G A -0.6571
395 K A -1.6863
396 E A -2.5128
397 F A 0.0000
398 N A -1.9714
399 H A -1.3054
400 L A -0.6252
401 E A 0.0000
402 K A -1.8603
403 R A 0.0000
404 I A 0.0000
405 E A -2.1260
406 N A -1.9097
407 L A 0.0000
408 N A -2.2736
409 K A -3.0365
410 K A -2.3171
411 V A 0.0000
412 D A -2.1139
413 D A -2.7677
414 G A -1.4830
415 F A 0.0000
416 L A -1.0177
417 D A -1.1291
418 I A 0.0000
419 W A 0.0000
420 T A 0.0000
421 Y A 0.0000
422 N A 0.0000
423 A A 0.0000
424 E A -0.6702
425 L A 0.0000
426 L A 0.0000
427 V A 0.0000
428 L A -0.3169
429 L A 0.0000
430 E A 0.0000
431 N A 0.0000
432 E A -0.5085
433 R A -0.5612
434 T A 0.0000
435 L A 0.0000
436 D A -0.7733
437 Y A -0.1861
438 H A -0.7788
439 D A -0.8808
440 S A -0.5508
441 N A -0.6577
442 S A -0.2688
443 K A -0.3544
444 N A -0.6499
445 L A 0.0000
446 Y A 0.0000
447 L A 0.0000
448 K A -0.5171
449 V A 0.0000
450 R A 0.0000
451 S A 0.0000
452 Q A 0.0000
453 L A 0.0000
454 K A -0.3216
455 N A 0.0000
456 N A 0.0000
457 A A 0.0000
458 K A -0.6821
459 E A -0.2905
460 I A 0.3604
461 G A -0.2036
462 N A -0.1097
463 G A 0.0000
464 C A 0.0000
465 L A 0.0000
466 E A -0.9734
467 F A 0.0000
468 Y A 0.0000
469 H A 0.0000
470 K A -2.4292
471 C A 0.0000
472 D A -2.7710
473 N A -2.3157
474 T A -1.7887
475 C A 0.0000
476 M A 0.0000
477 E A -3.1484
478 S A -2.3524
479 V A 0.0000
480 R A -2.4786
481 N A -2.3798
482 G A -1.4431
483 T A -1.1734
484 Y A 0.0000
485 D A -1.6742
486 Y A -1.2342
487 P A -1.8214
488 K A -2.7346
489 Y A -2.2309
490 G A -2.0342
491 E A -2.7502
492 E A -2.7302
493 A A 0.0000
494 K A -2.3095
495 L A -1.5920
496 N A -2.1465
497 R A -2.3412
498 E A -3.0916
499 E A -2.5125
500 I A -0.5632
501 K A -2.4260
1 D B -2.4623
2 T B -1.4581
3 L B 0.0000
4 C B 0.0000
5 I B 0.0000
6 G B 0.0000
7 Y B 0.1579
8 H B 0.0804
9 A B -0.1696
10 N B -0.6799
11 N B -1.4972
12 S B -0.9802
13 T B -0.7429
14 D B -1.0131
15 T B -1.2982
16 V B 0.0000
17 D B -1.6344
18 T B 0.0000
19 V B 0.0000
20 L B -1.1214
21 E B -2.1555
22 K B -2.8349
23 N B -2.4200
24 V B 0.0000
25 T B -0.9628
26 V B 0.0000
27 T B 0.0000
28 H B -0.3204
29 S B -0.2692
30 V B -0.1321
31 N B -0.8592
32 L B 0.0000
33 L B 0.0000
34 E B 0.0000
35 D B -2.5623
36 K B -3.0933
37 H B -2.6253
38 N B -1.9551
39 G B -1.6011
40 K B -1.8246
41 L B 0.0000
42 C B 0.0000
43 L B -1.0829
44 L B 0.0000
45 R B -2.1118
46 G B -1.4648
47 V B -0.2344
48 A B -0.4146
49 P B 0.0908
50 L B 0.0000
51 H B -0.3637
52 L B 0.0000
53 G B -1.3613
54 N B -2.2181
55 C B 0.0000
56 N B -1.0164
57 I B 0.0000
58 A B 0.0000
59 G B 0.0000
60 W B 0.0000
61 I B 0.0000
62 L B 0.0000
63 G B 0.0000
64 N B 0.0000
65 P B 0.0000
66 E B -2.9442
67 C B 0.0000
68 E B -2.5551
69 S B -1.3159
70 L B -0.6245
71 S B -1.0157
72 T B -0.7882
73 A B -0.6159
74 S B -0.9032
75 S B -0.8019
76 W B 0.0000
77 S B -0.3737
78 Y B 0.0000
79 I B 0.0000
80 V B 0.0000
81 E B 0.0000
82 T B -0.9373
83 S B -0.9050
84 S B -1.4219
85 S B -1.3952
86 N B -2.0833
87 N B -1.7266
88 G B -0.9832
89 T B -0.5809
90 C B 0.0000
91 Y B 0.0000
92 P B 0.0000
93 G B -1.3251
94 D B -2.0329
95 F B 0.0000
96 I B -0.3440
97 N B -0.4908
98 Y B -0.5552
99 E B 0.0000
100 E B 0.0000
101 L B 0.0000
102 R B 0.0000
103 E B -0.5000
104 Q B -0.9002
105 L B 0.0000
106 S B 0.0000
107 S B 0.0000
108 V B 0.0000
109 S B -1.2240
110 S B -1.5848
111 F B 0.0000
112 E B -2.4864
113 R B -1.7263
114 F B -0.9511
115 E B -0.9219
116 I B 0.0000
117 F B 0.0000
118 P B -0.7426
119 K B -1.0806
120 T B -0.5124
121 S B -0.4990
122 S B 0.0000
123 W B 0.0000
124 P B -1.2259
125 N B -2.1638
126 H B 0.0000
127 D B -2.0769
128 T B -1.6450
129 N B -2.0552
130 K B -2.4568
131 G B 0.0000
132 V B -0.6027
133 T B 0.0000
134 A B -1.4389
135 A B 0.0000
136 C B 0.0000
137 P B -1.6890
138 H B -1.8927
139 A B -1.3794
140 G B -1.7650
141 K B -2.6723
142 K B -2.4077
143 S B -1.4447
144 I B -0.5649
145 Y B 0.0000
146 K B -1.2875
147 N B 0.0000
148 L B 0.0000
149 I B 0.0000
150 L B 0.0000
151 L B 0.0000
152 V B 0.0000
153 K B -2.3377
154 K B -3.0305
155 G B -2.2385
156 N B -2.4042
157 S B -2.1297
158 Y B 0.0000
159 P B -1.8800
160 K B -2.2668
161 L B 0.0000
162 N B -2.0552
163 K B -1.2697
164 S B -0.2586
165 Y B 0.5191
166 I B 0.8226
167 N B 0.0000
168 N B -1.7778
169 K B -2.0713
170 G B -1.8955
171 K B -2.2650
172 E B -2.0397
173 V B 0.0000
174 L B 0.0000
175 V B 0.0000
176 L B 0.0000
177 W B 0.0000
178 G B 0.0000
179 I B 0.0000
180 H B 0.0000
181 H B 0.0000
182 P B 0.0000
183 S B 0.0000
184 T B -0.0096
185 S B -0.1162
186 V B 0.8537
187 D B -0.3931
188 Q B 0.0000
189 Q B -1.4564
190 S B -0.8508
191 L B -1.0050
192 Y B 0.0000
193 Q B -2.0109
194 N B -1.9621
195 S B -1.5234
196 D B -2.4223
197 A B 0.0000
198 Y B -1.2625
199 V B 0.0000
200 F B 0.0000
201 V B 0.0000
202 G B 0.0000
203 S B 0.0000
204 S B -1.3744
205 R B -2.1345
206 Y B -1.1837
207 S B -1.3556
208 K B -1.5606
209 K B -1.6400
210 F B 0.0000
211 K B -2.2043
212 P B -1.1698
213 E B -0.8402
214 I B -0.0500
215 A B 0.0000
216 T B -0.5619
217 R B 0.0000
218 P B 0.0000
219 K B -2.8800
220 V B -2.4003
221 R B -3.0997
222 D B -3.3665
223 Q B -2.4775
224 E B -2.0768
225 G B 0.0000
226 R B 0.0000
227 M B 0.0000
228 N B -0.8197
229 Y B 0.0000
230 Y B -0.0620
231 W B 0.0000
232 T B 0.0000
233 L B -0.5305
234 V B 0.0000
235 E B -2.1296
236 P B -1.7546
237 G B -1.2111
238 D B -0.9191
239 L B 0.0079
240 I B 0.0000
241 T B -0.2208
242 F B 0.0000
243 E B -1.2667
244 A B 0.0000
245 T B -1.3119
246 G B 0.0000
247 N B 0.0000
248 L B 0.0000
249 V B 0.0000
250 V B 0.0000
251 P B 0.0000
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499 E C -2.4867
500 I C -0.5514
501 K C -2.3904
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Laboratory of Theory of Biopolymers 2018