Project name: 5DWU

Status: done

Started: 2026-03-23 03:18:30
Settings
Chain sequence(s) A: ETIPLQTLRCYNDYTSHITCRWADTQDAQRLVNVTLIRRVNEDLLEPVSCDLSDDMPWSACPHPRCVPRRCVIPCQSFVVTDVDDRPLGTRLTVTLTQHVQPPEPRDLTWLSPYKRLQDSWEDAAILNTSQPEHLMPSSTYVARVRTRLAPGSSGRPSKWS
H: VQLLESGGGLVQPGGSLRLSCAASGFTFPWYRVHWVRQAPGKGLEWVSSIRSSGGFPYYNYKVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARFYDSFFDIWGQGTMVTVSSASTKGPSVFPLATAALGCLVKDYPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTK
B: DEAQPQNLECFFDGAAVLSCSWEVRKEVASSVSFGLFYKPSPGEEECSPVLRESLHTRHHCQIPVPDHGQYIVSVQPIKSSVNIQMAPPSLQVTKDGSYSLRWETMKMRYEHIDHTFEIQYRKDTATWKDSKTETLQNAHSMALPALEPSTRYWARVRVRTSRTGYNGIWSEWSEARSWDT
L: DIQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPITFGQGTRLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHSSPVTKSNR
input PDB
Selected Chain(s) A,H,B,L
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                                          (00:08:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:51)
Show buried residues

Minimal score value
-3.7615
Maximal score value
2.5979
Average score
-0.7842
Total score value
-586.5533

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
26 E A -1.6747
27 T A 0.0000
28 I A 0.0000
29 P A 0.0000
30 L A 0.8549
31 Q A -0.3522
32 T A 0.0000
33 L A 0.1064
34 R A -0.4631
35 C A 0.0000
36 Y A 0.0000
37 N A 0.0000
38 D A -0.2149
39 Y A 0.0000
40 T A -0.6628
41 S A -0.6151
42 H A -0.1143
43 I A 0.0000
44 T A 0.1030
45 C A 0.0000
46 R A -1.1196
47 W A 0.0000
48 A A 0.0000
49 D A 0.0000
50 T A 0.0000
51 Q A -2.0250
52 D A -2.1015
53 A A 0.0000
54 Q A -1.9651
55 R A -2.6509
56 L A -2.2998
57 V A -2.0599
58 N A -1.6985
59 V A -0.4265
60 T A 0.1732
61 L A 1.0812
62 I A 1.3100
63 R A -0.6353
64 R A -2.1255
65 V A -1.0066
66 N A -1.7631
67 E A -2.4913
68 D A -2.1546
69 L A -0.4896
70 L A -0.3296
71 E A -1.0362
72 P A -0.4449
73 V A 0.3979
74 S A -0.2369
75 C A -0.5171
76 D A -1.4047
77 L A -0.4630
78 S A -1.6054
79 D A -2.5438
80 D A -2.6852
81 M A -1.3613
82 P A -0.5586
83 W A -0.1448
84 S A -0.1653
85 A A 0.0079
86 C A -0.2921
87 P A -0.6171
88 H A -1.1766
89 P A -1.5095
90 R A -2.2115
91 C A -0.9440
92 V A -0.4097
93 P A -1.1791
94 R A -1.4665
95 R A -2.1135
96 C A 0.0000
97 V A 1.2076
98 I A 1.1238
99 P A 0.0627
100 C A -0.5417
101 Q A -1.2643
102 S A -0.6952
103 F A 0.0000
104 V A 0.0000
105 V A 0.0000
106 T A -0.1188
107 D A -0.1864
108 V A 0.4989
109 D A -1.3131
116 D A -2.6994
117 R A -2.6453
118 P A -1.2356
119 L A -0.6350
120 G A -0.6175
121 T A -1.0890
122 R A -1.7074
123 L A -0.7964
124 T A -0.5499
125 V A 0.0000
126 T A -0.8623
127 L A -0.9900
128 T A -0.8634
129 Q A -1.5781
130 H A -1.2626
131 V A -1.0171
132 Q A -1.8802
133 P A -1.6305
134 P A -1.6712
135 E A -1.9115
136 P A -1.9872
137 R A -2.8829
138 D A -2.4196
150 L A 1.0263
151 T A -0.0847
152 W A -0.5678
164 L A 1.1025
165 S A 0.3248
166 P A -0.0798
175 Y A 0.8335
176 K A -0.7008
177 R A -0.6924
178 L A 0.5173
179 Q A -1.1289
180 D A -1.7923
181 S A -1.5910
182 W A -1.3666
183 E A -2.6486
184 D A -2.3905
185 A A -0.9213
186 A A 0.5533
187 I A 2.5979
188 L A 2.5226
191 N A -1.3697
192 T A -1.0822
193 S A -0.6447
194 Q A -0.8591
199 P A -1.0440
200 E A -2.1262
201 H A -1.6156
202 L A -0.3655
203 M A 0.3791
204 P A -0.1092
205 S A 0.0088
206 S A 0.1074
207 T A 0.3955
208 Y A 0.8081
209 V A 1.1212
210 A A 0.7705
211 R A 0.0569
212 V A 0.1311
213 R A -1.5435
214 T A -1.8869
215 R A -2.6299
216 L A -1.1425
217 A A -0.7264
218 P A -0.7109
219 G A -0.6474
220 S A -0.4753
223 S A -1.4906
224 G A -1.7358
225 R A -2.7255
226 P A -2.2779
227 S A 0.0000
228 K A -2.1176
229 W A -0.4061
230 S A -0.7982
241 D B -2.9187
242 E B -2.8483
243 A B 0.0000
244 Q B -1.5722
245 P B 0.0000
246 Q B -2.1373
247 N B -2.1656
248 L B -1.5246
249 E B -1.5598
250 C B 0.0000
251 F B -0.6930
252 F B -0.3521
253 D B -0.8377
254 G B -0.4993
255 A B -0.3284
256 A B -0.2567
257 V B -0.2118
258 L B 0.0000
259 S B -0.6189
260 C B 0.0000
261 S B 0.0000
262 W B 0.0000
263 E B -2.7542
264 V B 0.0000
265 R B -1.9156
266 K B -1.6789
267 E B 0.0000
268 V B 0.0000
269 A B -0.5667
270 S B -0.7578
271 S B 0.0000
272 V B 0.1867
273 S B -0.2676
274 F B 0.0663
275 G B -0.5888
276 L B 0.0000
277 F B -1.1531
278 Y B -1.1781
279 K B -1.7033
280 P B -1.6494
281 S B -1.2327
282 P B -0.9411
285 G B -1.7941
286 E B -2.9167
287 E B -3.2467
288 E B -2.4836
289 C B 0.0000
290 S B -0.5272
291 P B -0.2201
292 V B 0.0393
293 L B -0.6313
294 R B -2.7186
295 E B -3.1796
299 S B -0.5484
300 L B 0.2184
301 H B -1.5639
302 T B 0.0000
303 R B -3.3179
304 H B -1.6958
305 H B -1.2333
306 C B 0.0000
307 Q B -0.8702
308 I B 0.0000
309 P B -0.4915
310 V B 0.0000
311 P B -1.1911
312 D B -1.9824
316 H B -2.0505
317 G B -1.5910
318 Q B -1.5664
319 Y B 0.0000
320 I B -0.5764
321 V B 0.0000
322 S B 0.0000
323 V B 0.0000
324 Q B -0.6295
325 P B -0.3566
332 I B 0.4467
333 K B -0.6851
334 S B 0.0000
335 S B 0.0000
336 V B -0.2287
337 N B -0.2997
338 I B 0.0000
339 Q B -0.1086
340 M B 0.0000
341 A B -0.2728
342 P B -0.9587
343 P B 0.0000
344 S B -1.4258
345 L B 0.0000
346 Q B -2.0148
347 V B -0.7543
348 T B -1.1488
349 K B -1.8597
350 D B -2.4624
351 G B -1.6149
353 S B -1.1347
354 Y B -0.9005
355 S B -0.9536
356 L B 0.0000
357 R B -2.0528
358 W B 0.0000
359 E B -2.5315
360 T B -1.0194
361 M B -0.2893
362 K B -1.9183
363 M B 0.0000
364 R B -1.4653
365 Y B 0.0000
366 E B -2.5199
367 H B -1.3656
368 I B 0.0000
369 D B -1.6866
370 H B 0.0000
371 T B -1.2314
372 F B 0.0000
373 E B -0.7656
374 I B 0.0000
375 Q B 0.0000
376 Y B 0.0000
377 R B -1.6584
378 K B -1.8463
379 D B -1.4409
380 T B -0.7568
381 A B -0.9321
382 T B -1.2599
383 W B -1.6277
384 K B -2.6772
385 D B -2.9088
386 S B -2.3181
387 K B -2.4065
388 T B -1.7202
389 E B -1.2756
390 T B -1.0091
391 L B -0.9476
392 Q B -1.8002
393 N B -1.9215
394 A B -1.5278
395 H B -1.7536
396 S B -1.3355
397 M B -0.3223
398 A B -0.4357
399 L B 0.0000
400 P B -0.0975
401 A B -0.1821
402 L B -0.5503
403 E B -1.9551
404 P B -1.4829
405 S B -1.5732
406 T B -2.1443
407 R B -3.0904
408 Y B -1.8632
409 W B -1.0032
410 A B 0.0000
411 R B -0.8813
412 V B 0.0000
413 R B -0.8422
414 V B 0.0000
415 R B -0.8826
416 T B 0.0000
417 S B -1.0216
418 R B -1.3344
419 T B -0.7528
420 G B 0.0000
421 Y B 0.0000
422 N B -1.1875
423 G B 0.0000
424 I B 1.0016
425 W B 0.1263
426 S B 0.0000
427 E B -1.5294
428 W B -1.0173
429 S B 0.0000
430 E B -2.3751
431 A B -1.4754
432 R B -1.5533
433 S B -1.5341
434 W B 0.0000
435 D B -2.8048
436 T B -1.5711
2 V H 1.1298
3 Q H -0.1246
4 L H 0.0000
5 L H 0.8377
6 E H 0.1618
7 S H -0.5000
8 G H -0.9123
9 G H -0.6557
10 G H -0.1871
11 L H 0.3884
12 V H -0.4236
13 Q H -1.5491
14 P H -1.6421
15 G H -1.4979
16 G H -1.2246
17 S H -1.4979
18 L H -1.2197
19 R H -2.3123
20 L H 0.0000
21 S H -0.4987
22 C H 0.0000
23 A H 0.0111
24 A H 0.0857
25 S H 0.2074
26 G H 0.0479
27 F H 0.4695
28 T H 0.3143
29 F H 0.0783
30 P H -0.3631
31 W H -0.3455
32 Y H -0.1021
33 R H 0.0000
34 V H 0.1444
35 H H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H -0.8268
40 A H -1.2350
41 P H -0.8758
42 G H -1.4695
43 K H -2.3275
44 G H -1.6514
45 L H -1.2479
46 E H -1.6812
47 W H 0.0000
48 V H 0.0000
49 S H 0.0000
50 S H 0.0000
51 I H 0.0000
52 R H -0.7133
53 S H -1.0443
54 S H -0.9932
55 G H -0.9725
56 G H -0.2669
57 F H 0.3963
58 P H 0.2398
59 Y H 0.3961
60 Y H -0.3482
61 N H -0.9107
62 Y H -0.4160
63 K H -2.0802
64 V H 0.0000
65 K H -2.1661
66 G H -1.7764
67 R H -1.8389
68 F H 0.0000
69 T H -0.7549
70 I H 0.0000
71 S H -1.1396
72 R H -2.2256
73 D H -2.4336
74 N H -2.4854
75 S H -2.0678
76 K H -2.3998
77 N H -1.9095
78 T H -1.3370
79 L H -0.8789
80 Y H -0.7859
81 L H 0.0000
82 Q H -1.7818
83 M H 0.0000
84 N H -2.0291
85 S H -1.5862
86 L H 0.0000
87 R H -2.7494
88 A H -1.9516
89 E H -2.6257
90 D H 0.0000
91 T H -0.8125
92 A H 0.0000
93 V H 0.0459
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.0000
99 F H 0.0000
100 Y H 0.0442
101 D H 0.0000
102 S H 0.0000
103 F H 0.0000
104 F H 0.0000
105 D H -0.8478
106 I H 0.0000
107 W H -0.5417
108 G H 0.0000
109 Q H -1.4002
110 G H -0.6057
111 T H -0.2149
112 M H 0.0276
113 V H 0.0000
114 T H -0.1856
115 V H 0.0000
116 S H -0.8724
117 S H -0.6980
118 A H -0.4645
119 S H -0.6756
120 T H -1.1162
121 K H -2.0268
122 G H -1.4449
123 P H -0.8072
124 S H -0.5848
125 V H 0.0753
126 F H 0.0000
127 P H -0.0803
128 L H 0.0000
129 A H 0.1465
139 T H -0.1204
140 A H 0.1338
141 A H 0.3548
142 L H 0.4808
143 G H 0.0000
144 C H 0.0000
145 L H 0.0000
146 V H 0.0000
147 K H -0.6850
148 D H -0.8660
149 Y H 0.0000
151 P H -0.4032
152 E H -0.3840
153 P H -0.6398
154 V H -0.4517
155 T H -0.5778
156 V H -0.6082
157 S H -0.8244
158 W H 0.0000
159 N H -0.9128
160 S H -0.9283
161 G H -0.7623
162 A H -0.3160
163 L H -0.1167
164 T H -0.2645
165 S H -0.2430
166 G H -0.3701
167 V H -0.0178
168 H H -0.5296
169 T H -0.1930
170 F H 0.0000
171 P H -0.2137
172 A H 0.5228
173 V H 0.7579
174 L H 1.5230
175 Q H 0.2052
176 S H -0.2994
177 S H -0.1833
178 G H 0.0705
179 L H 0.3066
180 Y H 0.6747
181 S H 0.0000
182 L H 0.0000
183 S H -0.0339
184 S H 0.0000
185 V H 0.0000
186 V H 0.0000
187 T H -0.1313
188 V H 0.0000
189 P H -0.0270
190 S H 0.0448
191 S H 0.0064
192 S H -0.0470
193 L H 0.8300
194 G H -0.3031
195 T H -0.7441
196 K H -1.5830
197 T H -0.8179
198 Y H -0.3995
199 T H -0.6363
200 C H -0.7464
201 N H -1.8749
202 V H 0.0000
203 D H -2.2943
204 H H 0.0000
205 K H -2.7248
206 P H -1.6101
207 S H -2.0358
208 N H -2.5344
209 T H -2.1194
210 K H -2.7693
1 D L -1.9876
2 I L -1.5745
3 Q L -2.2222
4 M L 0.0000
5 T L -1.3147
6 Q L 0.0000
7 S L -0.6748
8 P L -0.6024
9 S L -0.9008
10 S L -1.0319
11 V L -0.7184
12 S L -1.2040
13 A L -1.1718
14 S L -1.3092
15 V L -0.6165
16 G L -0.9648
17 D L -1.5820
18 R L -2.2504
19 V L 0.0000
20 T L -0.4620
21 I L 0.0000
22 T L -0.9127
23 C L 0.0000
24 R L -2.8363
25 A L -2.1188
26 S L -1.8522
27 Q L -2.1872
28 G L -1.6513
29 I L 0.0000
30 S L -0.6560
31 S L -0.4283
32 W L 0.0000
33 L L 0.0000
34 A L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L -1.2141
38 Q L 0.0000
39 K L -3.0626
40 P L -2.0013
41 G L -1.9919
42 K L -2.8989
43 A L -1.9974
44 P L 0.0000
45 K L -2.0812
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.0946
50 A L -0.0064
51 A L 0.0000
52 S L -0.2546
53 S L -0.0080
54 L L 0.1430
55 Q L -0.3882
56 S L -0.3918
57 G L -0.5071
58 V L -0.3503
59 P L -0.3899
60 S L -0.4854
61 R L -0.8986
62 F L 0.0000
63 S L -0.3126
64 G L -0.2037
65 S L -0.6385
66 G L -0.9967
67 S L -1.0445
68 G L -1.4083
69 T L -2.0731
70 D L -2.5668
71 F L 0.0000
72 T L -0.8548
73 L L 0.0000
74 T L -0.5910
75 I L 0.0000
76 S L -1.3286
77 S L -1.3543
78 L L 0.0000
79 Q L -1.6488
80 P L -2.2672
81 E L -2.8146
82 D L 0.0000
83 F L -1.8382
84 A L 0.0000
85 T L 0.0000
86 Y L 0.0000
87 Y L 0.0000
88 C L 0.0000
89 Q L 0.0000
90 Q L 0.0000
91 A L 0.0000
92 N L -0.6196
93 S L -0.2813
94 F L -0.0402
95 P L -0.2573
96 I L 0.0000
97 T L -0.7633
98 F L 0.0000
99 G L 0.0000
100 Q L -1.7446
101 G L -1.3879
102 T L 0.0000
103 R L -2.3958
104 L L 0.0000
105 E L -1.7968
106 I L 0.0000
107 K L -1.8042
108 R L -1.0880
109 T L 0.1097
110 V L 1.2877
111 A L 0.5115
112 A L 0.0448
113 P L -0.4258
114 S L -0.2478
115 V L 0.2365
116 F L 0.4099
117 I L 0.3742
118 F L 0.0000
119 P L -0.4129
120 P L -0.6891
121 S L -1.7194
122 D L -3.2802
123 E L -3.3354
124 Q L 0.0000
125 L L -2.2696
126 K L -3.1596
127 S L -1.9883
128 G L -1.4458
129 T L -1.0264
130 A L 0.0000
131 S L 0.0000
132 V L 0.0000
133 V L 0.0000
134 C L 0.0000
135 L L 0.0000
136 L L 0.0000
137 N L -0.5958
138 N L -1.1415
139 F L 0.0000
140 Y L -0.8185
141 P L -1.5716
142 R L -2.8717
143 E L -3.2287
144 A L -2.3598
145 K L -2.6095
146 V L -1.0505
147 Q L -0.6930
148 W L 0.0000
149 K L -1.1432
150 V L 0.0000
151 D L -2.2417
152 N L -1.6875
153 A L -0.5912
154 L L 0.4409
155 Q L -0.6670
156 S L -0.5345
157 G L -1.1098
158 N L -1.7366
159 S L -1.4988
160 Q L -1.1229
161 E L -1.7228
162 S L -0.4843
163 V L -0.5994
164 T L -0.7977
165 E L -1.5626
166 Q L 0.0000
167 D L -1.9484
168 S L -2.3724
169 K L -2.9539
170 D L -2.3482
171 S L 0.0000
172 T L 0.0000
173 Y L 0.0000
174 S L 0.0000
175 L L -0.7253
176 S L 0.0000
177 S L 0.0000
178 T L 0.0000
179 L L 0.0000
180 T L -0.5710
181 L L -0.6730
182 S L -1.0934
183 K L -2.1999
184 A L -1.7903
185 D L -2.3457
186 Y L -2.4674
187 E L -3.7615
188 K L -3.4902
189 H L -3.3875
190 K L -3.7159
191 V L -2.4506
192 Y L -1.4893
193 A L -1.0543
194 C L 0.0000
195 E L -0.6424
196 V L 0.0000
197 T L -1.2114
198 H L -1.2308
202 S L -0.2723
203 S L -0.4133
204 P L -0.0620
205 V L 0.6563
206 T L -0.0358
207 K L -0.5879
208 S L -0.8908
210 N L -2.7839
211 R L -3.2164
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Laboratory of Theory of Biopolymers 2018