Project name: Ng Agg

Status: done

Started: 2026-05-28 09:31:37
Settings
Chain sequence(s) A: SEYLFTSESVSEGHPDKVADQVSDAILDAILAQDPKARVAAETLVNTGLCVLAGEITTTAQQVDYIKVARREETIKRIGYNSSELGFDANNGCCAVGVYYDQQSPDIAQGVNEGEGIDLNQGAGDQGLMFGYACDETPTLMPFAIYYSHRLMQRQSSELRKDGRLPWLRPDAKAQLTVVVYDSETGKVKRIDTVVLSTQHDPAISQEELSKAVIEQIIKPVLPPELLTDDETKYLINPTGRFVIGGPQQGGDDCCGLTGRKIIVDTYGGAAPHGGGAFSGKDPSKVDRSAAYACRYVAKNIVAAGLATQCQIQVSYAIGVAEPTSISIDTFGTGKISEEKLIALVCEHFDLRPKGIVQMMLDLLRPIYGKSAAYGHFGREEPEFTWERTDKAASSSLKAAAGL
B: SEYLFTSESVSEGHPDKVADQVSDAILDAILAQDPKARVAAETLVNTGLCVLAGEITTTAQQVDYIKVARETIKRIGYNSSELGFDANGCAVGVYYDDQQSPDLNQGAGDQGLMFGYACDETPTLMPFAIYYSHRLMQRQSSELRKDGRLPWLRPDAKAQLTVVVYDSETGKVKRIDTVVLSTQHDDPAISQEELSSKAVIEQIIKPVLPPELLTDETKYLINPTGRRFVIGGPQQGDCGLLTGRKIIVDTYGGAAPHGGGAFSGKDPSKKVDRSAAYACRYVAKNIVAAGLATQCQIQVSYAIGVAEPTSIISIIDTFGTGKISEEKLIALVCEHFDLRPKGIVQMLDLLRPIYGKSAAYGHFGREEPPEFTWERTDKAASSSLKAAAGL
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:33)
Show buried residues

Minimal score value
-3.7323
Maximal score value
1.3757
Average score
-0.6443
Total score value
-492.2708

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 S A -1.5084
3 E A -1.9307
4 Y A -0.2799
5 L A 0.5252
6 F A 0.5781
7 T A 0.0000
8 S A 0.0000
9 E A -0.2313
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 0.0000
16 P A 0.0000
17 D A 0.0000
18 K A 0.0000
19 V A 0.0000
20 A A 0.0000
21 D A 0.0000
22 Q A -0.4528
23 V A 0.0000
24 S A 0.0000
25 D A 0.0000
26 A A -0.5672
27 I A 0.0000
28 L A 0.0000
29 D A -0.7642
30 A A -0.6540
31 I A 0.0000
32 L A 0.0000
33 A A -0.9529
34 Q A -1.8176
35 D A -1.6261
36 P A -1.4239
37 K A -2.0172
38 A A 0.0000
39 R A -1.0049
40 V A 0.0000
41 A A -0.5049
42 A A 0.0000
43 E A 0.0000
44 T A 0.0000
45 L A 0.0000
46 V A 0.0000
47 N A 0.0000
48 T A -0.5346
49 G A -0.5013
50 L A 0.1051
51 C A 0.0000
52 V A 0.0000
53 L A 0.0000
54 A A 0.0000
55 G A 0.0000
56 E A 0.0000
57 I A 0.0000
58 T A -0.8485
59 T A -1.0143
60 T A -0.8706
61 A A 0.0000
62 Q A -1.5434
63 V A -1.0447
64 D A -1.3486
65 Y A -0.5520
66 I A -0.3471
67 K A -2.0816
68 V A -1.3485
69 A A 0.0000
70 R A -2.4962
71 E A -3.2789
72 T A 0.0000
73 I A 0.0000
74 K A -2.8746
75 R A -3.0763
76 I A 0.0000
77 G A -1.5161
78 Y A 0.0000
79 N A -2.5867
80 S A -1.7043
81 S A -1.7723
82 E A -2.1004
83 L A 0.0000
84 G A -1.2340
85 F A 0.0000
86 D A -1.8684
87 A A 0.0000
88 N A -2.2423
89 G A -1.4325
90 C A 0.0000
91 A A -0.0529
92 V A 0.3237
93 G A 0.8064
94 V A 1.3757
95 Y A 1.1095
96 Y A 0.2610
97 D A -0.8250
98 Q A -1.6246
99 Q A -1.0644
100 S A 0.0000
101 P A -0.4237
102 D A 0.0000
103 I A -0.1335
104 A A -0.6818
105 Q A -0.9623
106 G A 0.0000
107 V A 0.0000
108 N A -1.6553
109 E A -2.3941
110 G A -1.5489
111 E A -1.8180
112 G A -0.2392
113 I A 1.3244
114 D A -0.1437
115 L A 0.1371
116 N A -1.0371
117 Q A -1.4994
118 G A 0.0000
119 A A 0.0000
120 G A 0.0000
121 D A -0.7031
122 Q A 0.0000
123 G A 0.0000
124 L A 0.0000
125 M A 0.0000
126 F A 0.0000
127 G A 0.0000
128 Y A 0.0000
129 A A 0.0000
130 C A 0.0000
131 D A -2.4284
132 E A -1.8890
133 T A 0.0000
134 P A -0.8878
135 T A -0.9373
136 L A -0.8112
137 M A 0.0000
138 P A 0.0000
139 F A 0.0000
140 A A 0.0000
141 I A 0.0000
142 Y A -0.2168
143 Y A -0.3035
144 S A 0.0000
145 H A 0.0000
146 R A -1.3870
147 L A 0.0000
148 M A 0.0000
149 Q A -1.3876
150 R A -1.4567
151 Q A 0.0000
152 S A 0.0000
153 E A -2.4303
154 L A 0.0000
155 R A -2.4917
156 K A -3.6066
157 D A -3.5904
158 G A -2.8388
159 R A -2.9853
160 L A -1.6600
161 P A -1.4820
162 W A -0.3955
163 L A 0.0000
164 R A 0.0000
165 P A 0.0000
166 D A 0.0000
167 A A 0.0000
168 K A -0.3455
169 A A 0.0000
170 Q A 0.0000
171 L A 0.0000
172 T A 0.0000
173 V A 0.0000
174 V A 0.0000
175 Y A 0.0000
176 D A -2.1497
177 S A -1.8673
178 E A -2.6225
179 T A -2.0067
180 G A -2.0408
181 K A -2.8901
182 V A -1.3993
183 K A -1.9959
184 R A -1.5273
185 I A 0.0000
186 D A -1.1965
187 T A 0.0000
188 V A 0.0000
189 V A 0.0000
190 L A 0.0000
191 S A 0.0000
192 T A 0.0000
193 Q A 0.0000
194 H A 0.0000
195 D A -0.6304
196 P A -0.3791
197 A A -0.1075
198 I A -1.0686
199 S A -1.9338
200 Q A -2.8802
201 E A -3.5082
202 E A -3.5110
203 L A 0.0000
204 S A -2.3197
205 K A -3.2886
206 A A -2.2352
207 V A 0.0000
208 I A -1.6036
209 E A -2.7695
210 Q A -1.9938
211 I A 0.0000
212 I A 0.0000
213 K A -2.2220
214 P A -1.5660
215 V A 0.0000
216 L A 0.0000
217 P A -0.9576
218 P A -1.4265
219 E A -2.0094
220 L A -1.2633
221 L A -1.6654
222 T A -2.0360
223 D A -2.8394
224 E A -3.0224
225 T A -1.9618
226 K A -1.6832
227 Y A -0.1480
228 L A 0.4061
229 I A -0.0838
230 N A 0.0000
231 P A -0.1817
232 T A -0.5425
233 G A -1.1256
234 R A -1.7622
235 F A -0.2945
236 V A 0.2062
237 I A 0.7186
238 G A 0.0000
239 G A 0.0000
240 P A 0.0000
241 Q A -0.7332
242 G A -0.7366
243 D A -1.0993
244 C A 0.0000
245 G A 0.0000
246 L A 0.0000
247 T A 0.0000
248 G A 0.0000
249 R A 0.0000
250 K A -0.2584
251 I A 0.0000
252 I A 0.0000
253 V A 0.0000
254 D A 0.0000
255 T A 0.0000
256 Y A 0.0000
257 G A 0.0000
258 G A 0.0000
259 A A 0.0338
260 A A 0.0000
261 P A -0.0654
262 H A 0.0000
263 G A 0.0000
264 G A -0.2432
265 G A -0.2605
266 A A 0.0000
267 F A 0.0000
268 S A 0.0000
269 G A 0.0000
270 K A -0.3100
271 D A 0.0000
272 P A 0.0000
273 S A -0.6661
274 K A -0.4985
275 V A 0.0000
276 D A -0.4424
277 R A 0.0000
278 S A 0.0000
279 A A 0.0000
280 A A 0.0000
281 Y A 0.0000
282 A A 0.0000
283 C A 0.0000
284 R A 0.0000
285 Y A 0.0000
286 V A 0.0000
287 A A 0.0000
288 K A 0.0000
289 N A 0.0000
290 I A 0.0000
291 V A 0.0000
292 A A -0.7000
293 A A 0.0000
294 G A -0.6464
295 L A 0.0000
296 A A 0.0000
297 T A -1.1117
298 Q A -1.0001
299 C A 0.0000
300 Q A -0.4351
301 I A 0.0000
302 Q A 0.0000
303 V A 0.0000
304 S A 0.0000
305 Y A 0.0000
306 A A 0.0000
307 I A 0.0000
308 G A 0.0000
309 V A -0.0710
310 A A 0.0000
311 E A -2.2362
312 P A -0.9865
313 T A -0.5008
314 S A 0.0000
315 I A 0.6512
316 S A -0.1705
317 I A 0.0000
318 D A -1.0913
319 T A 0.0000
320 F A 0.1703
321 G A -0.6012
322 T A -0.6844
323 G A -1.2895
324 K A -1.6976
325 I A -1.4321
326 S A -1.7537
327 E A -2.0538
328 E A -2.5710
329 K A -1.6306
330 L A 0.0000
331 I A -0.7339
332 A A -0.8151
333 L A 0.0000
334 V A 0.0000
335 C A -0.2703
336 E A -1.5897
337 H A -1.0151
338 F A 0.0000
339 D A -1.5412
340 L A 0.0000
341 R A -1.8996
342 P A 0.0000
343 K A -1.8135
344 G A -1.4994
345 I A 0.0000
346 V A -1.2607
347 Q A -1.9368
348 M A -1.1092
349 L A 0.0000
350 D A -1.9194
351 L A 0.0000
352 L A -0.9132
353 R A -1.2358
354 P A -0.8905
355 I A 0.0000
356 Y A 0.0000
357 G A -1.1535
358 K A -1.9977
359 S A 0.0000
360 A A 0.0000
361 A A 0.0000
362 Y A 0.0000
363 G A 0.0000
364 H A 0.0000
365 F A 0.0000
366 G A 0.0000
367 R A -1.7099
368 E A -2.6917
369 E A -2.3826
370 P A -1.4215
371 E A -1.5796
372 F A 0.0000
373 T A -1.3044
374 W A 0.0000
375 E A 0.0000
376 R A -1.9352
377 T A -1.5550
378 D A -2.2022
379 K A -1.4785
380 A A 0.0000
381 A A -0.5442
382 S A -0.5296
383 L A 0.0000
384 K A -0.3804
385 A A 0.0518
386 A A -0.2333
387 A A 0.0000
388 G A 0.1775
389 L A 0.8879
2 S B -1.5158
3 E B -2.0113
4 Y B -0.2945
5 L B 0.4990
6 F B 0.5946
7 T B 0.0000
8 S B 0.0000
9 E B -0.2152
10 S B 0.0000
11 V B 0.0000
12 S B 0.0000
13 E B 0.0000
14 G B 0.0000
15 H B -0.3110
16 P B 0.0000
17 D B 0.0000
18 K B 0.0000
19 V B 0.0000
20 A B 0.0000
21 D B 0.0000
22 Q B 0.0000
23 V B 0.0000
24 S B 0.0000
25 D B 0.0000
26 A B -0.5520
27 I B 0.0000
28 L B 0.0000
29 D B -0.7360
30 A B -0.7663
31 I B 0.0000
32 L B 0.0000
33 A B -0.9155
34 Q B -1.7249
35 D B 0.0000
36 P B -1.4639
37 K B -2.2059
38 A B 0.0000
39 R B -2.1001
40 V B 0.0000
41 A B -0.7613
42 A B 0.0000
43 E B 0.0000
44 T B 0.0000
45 L B 0.0000
46 V B 0.0000
47 N B 0.0000
48 T B -0.3046
49 G B -0.1608
50 L B 0.1390
51 C B 0.0000
52 V B 0.0000
53 L B 0.0000
54 A B 0.0000
55 G B 0.0000
56 E B -1.7867
57 I B 0.0000
58 T B -1.7648
59 T B 0.0000
60 T B -1.0333
61 A B 0.0000
62 Q B -1.7019
63 V B -1.4633
64 D B -2.1617
65 Y B 0.0000
66 I B -0.6331
67 K B -2.4721
68 V B -1.6824
69 A B 0.0000
70 R B -2.5883
71 E B -3.2811
72 T B 0.0000
73 I B 0.0000
74 K B -3.3236
75 R B -2.6662
76 I B 0.0000
77 G B -1.6674
78 Y B 0.0000
79 N B -2.3211
80 S B -1.7191
81 S B -1.6415
82 E B -1.9691
83 L B -1.0343
84 G B -0.8681
85 F B 0.0000
86 D B 0.0000
87 A B 0.0000
88 N B -2.5365
89 G B -1.3292
90 C B 0.0000
91 A B 0.0084
92 V B 0.3569
93 G B 0.7667
94 V B 1.2110
95 Y B 0.7821
96 Y B -0.3540
97 D B -1.6367
98 Q B -2.0744
99 Q B -2.1057
100 S B -1.0717
101 P B -1.0686
114 D B -2.3470
115 L B -1.8939
116 N B -2.5435
117 Q B -2.3992
118 G B -1.6271
119 A B 0.0000
120 G B -0.9143
121 D B -0.7491
122 Q B 0.0000
123 G B 0.0000
124 L B 0.0000
125 M B 0.0000
126 F B 0.0000
127 G B 0.0000
128 Y B 0.0000
129 A B 0.0000
130 C B 0.0000
131 D B -2.4590
132 E B -2.0004
133 T B 0.0000
134 P B -0.7422
135 T B -0.9642
136 L B -0.8403
137 M B 0.0000
138 P B 0.0000
139 F B 0.0000
140 A B 0.0000
141 I B 0.0000
142 Y B -0.3431
143 Y B -0.3906
144 S B 0.0000
145 H B 0.0000
146 R B -1.7322
147 L B 0.0000
148 M B 0.0000
149 Q B -1.5681
150 R B -1.8517
151 Q B 0.0000
152 S B 0.0000
153 E B -2.9716
154 L B 0.0000
155 R B -2.7641
156 K B -3.7323
157 D B -3.7244
158 G B -2.9355
159 R B -3.1615
160 L B -1.9101
161 P B -1.6258
162 W B -0.6368
163 L B 0.0000
164 R B -0.8766
165 P B 0.0000
166 D B 0.0000
167 A B 0.0000
168 K B -0.3015
169 A B 0.0000
170 Q B 0.0000
171 L B 0.0000
172 T B 0.0000
173 V B 0.0000
174 V B 0.0000
175 Y B 0.0000
176 D B -2.1271
177 S B -1.9917
178 E B -2.6257
179 T B -1.8623
180 G B -2.0039
181 K B -2.8654
182 V B -1.3868
183 K B -1.9298
184 R B -1.5246
185 I B 0.0000
186 D B -1.2308
187 T B 0.0000
188 V B 0.0000
189 V B 0.0000
190 L B 0.0000
191 S B 0.0000
192 T B 0.0000
193 Q B 0.0000
194 H B 0.0000
195 D B -0.6967
196 P B -0.5271
197 A B -0.2443
198 I B -0.9463
199 S B -1.8890
200 Q B -2.8996
201 E B -3.6510
202 E B -3.5859
203 L B 0.0000
204 S B -2.4502
205 K B -3.3876
206 A B -2.3796
207 V B 0.0000
208 I B -1.4471
209 E B -2.6745
210 Q B -2.3844
211 I B 0.0000
212 I B 0.0000
213 K B -1.6787
214 P B -1.1587
215 V B -0.9645
216 L B 0.0000
217 P B -0.7949
218 P B -1.2940
219 E B -2.0213
220 L B -1.1215
221 L B -1.6456
222 T B -2.0690
223 D B -2.8602
224 E B -3.0422
225 T B 0.0000
226 K B -1.7369
227 Y B -0.2736
228 L B 0.2988
229 I B -0.2922
230 N B 0.0000
231 P B 0.0000
232 T B -0.1431
233 G B -0.6265
234 R B -0.7561
235 F B -0.1445
236 V B 0.1095
237 I B 0.0021
238 G B 0.0000
239 G B 0.0000
240 P B 0.0000
241 Q B -0.8410
242 G B 0.0000
243 D B -1.4080
244 C B 0.0000
245 G B 0.0000
246 L B 0.0000
247 T B 0.0000
248 G B 0.0000
249 R B 0.0000
250 K B -0.2621
251 I B 0.0000
252 I B 0.0000
253 V B 0.0000
254 D B 0.0000
255 T B 0.0000
256 Y B 0.0000
257 G B 0.0000
258 G B 0.0000
259 A B 0.0172
260 A B 0.0000
261 P B -0.0631
262 H B 0.0000
263 G B 0.0000
264 G B -0.2571
265 G B -0.3341
266 A B 0.0000
267 F B 0.0000
268 S B 0.0000
269 G B 0.0000
270 K B 0.0000
271 D B 0.0000
272 P B 0.0000
273 S B -1.0145
274 K B -1.0242
275 V B 0.0000
276 D B -0.6370
277 R B 0.0000
278 S B 0.0000
279 A B 0.0000
280 A B 0.0000
281 Y B 0.0000
282 A B 0.0000
283 C B 0.0000
284 R B 0.0000
285 Y B 0.0000
286 V B 0.0000
287 A B 0.0000
288 K B 0.0000
289 N B 0.0000
290 I B 0.0000
291 V B 0.0000
292 A B -0.6827
293 A B 0.0000
294 G B -0.6441
295 L B 0.0000
296 A B 0.0000
297 T B -1.0991
298 Q B -0.9369
299 C B 0.0000
300 Q B -0.4277
301 I B 0.0000
302 Q B 0.0000
303 V B 0.0000
304 S B 0.0000
305 Y B 0.0000
306 A B 0.0000
307 I B -0.0395
308 G B -0.7268
309 V B -0.7423
310 A B 0.0000
311 E B -2.2606
312 P B -0.9165
313 T B -0.4606
314 S B 0.0000
315 I B 0.4625
316 S B -0.1542
317 I B 0.0000
318 D B -1.0961
319 T B 0.0000
320 F B 0.1519
321 G B -0.6184
322 T B -0.6859
323 G B -1.3006
324 K B -1.7879
325 I B -1.3147
326 S B -1.8046
327 E B -2.0685
328 E B -2.5689
329 K B -1.9361
330 L B 0.0000
331 I B -0.7331
332 A B -0.7911
333 L B 0.0000
334 V B 0.0000
335 C B -0.1539
336 E B -1.5520
337 H B -0.9508
338 F B 0.0000
339 D B -1.2461
340 L B 0.0000
341 R B -1.8005
342 P B 0.0000
343 K B -1.7498
344 G B 0.0000
345 I B 0.0000
346 V B 0.0000
347 Q B -1.7402
348 M B -1.0385
349 L B 0.0000
350 D B -1.8444
351 L B 0.0000
352 L B -0.9160
353 R B -1.2272
354 P B -0.8738
355 I B 0.0000
356 Y B 0.0000
357 G B -1.0589
358 K B -1.9364
359 S B 0.0000
360 A B 0.0000
361 A B 0.0000
362 Y B 0.0000
363 G B 0.0000
364 H B 0.0000
365 F B 0.0000
366 G B 0.0000
367 R B -1.5828
368 E B -2.6579
369 E B -2.3053
370 P B -1.3535
371 E B -1.4969
372 F B 0.0000
373 T B 0.0000
374 W B 0.0000
375 E B 0.0000
376 R B -1.8972
377 T B -1.5542
378 D B -2.2135
379 K B -1.4659
380 A B -0.9660
381 A B -0.5174
382 S B -0.6605
383 L B 0.0000
384 K B -0.2896
385 A B 0.0797
386 A B -0.2016
387 A B 0.0000
388 G B 0.2075
389 L B 0.9465
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Laboratory of Theory of Biopolymers 2018