Project name: aaa [mutate: LA483B]

Status: done

Started: 2026-04-09 07:49:11
Settings
Chain sequence(s) A: EIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
B: QVQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPEAAGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVCTLPPSRDELTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGGGGGSGGGGSGGGGSAPTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPELTAMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFSDSIISTLT
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LA483B
Energy difference between WT (input) and mutated protein (by FoldX) 0.336303 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:04:13)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:20)
Show buried residues

Minimal score value
-3.4776
Maximal score value
1.714
Average score
-0.8003
Total score value
-651.4684

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 E A -1.6369
2 I A -0.7768
3 V A 0.8250
4 L A 0.0000
5 T A -0.2196
6 Q A 0.0000
7 S A -0.3842
8 P A -0.2103
9 A A -0.1937
10 T A -0.2071
11 L A -0.2065
12 S A -0.7475
13 L A -1.1601
14 S A -1.5354
15 P A -1.7434
16 G A -1.6743
17 E A -2.2257
18 R A -2.5287
19 A A 0.0000
20 T A -0.6272
21 L A 0.0000
22 S A -0.7360
23 C A 0.0000
24 R A -1.6198
25 A A 0.0000
26 S A -1.0499
27 K A -2.1970
28 G A -1.6403
29 V A 0.0000
30 S A -0.7075
31 T A -0.4396
32 S A -0.4228
33 G A -0.7773
34 Y A -0.3052
35 S A 0.0000
36 Y A -0.4295
37 L A 0.0000
38 H A 0.0000
39 W A 0.0000
40 Y A 0.0000
41 Q A -0.6131
42 Q A 0.0000
43 K A -1.5906
44 P A -1.2060
45 G A -1.4450
46 Q A -2.1134
47 A A -1.3410
48 P A 0.0000
49 R A -1.1225
50 L A 0.0000
51 L A 0.0000
52 I A 0.0000
53 Y A 0.0000
54 L A 0.0000
55 A A 0.0000
56 S A -0.1976
57 Y A 0.1257
58 L A 0.0965
59 E A 0.0000
60 S A -0.4447
61 G A -0.5997
62 V A 0.0000
63 P A -0.3079
64 A A -0.2086
65 R A -0.7327
66 F A 0.0000
67 S A -0.2665
68 G A -0.2874
69 S A -0.7758
70 G A -1.2777
71 S A -1.1700
72 G A -1.2987
73 T A -1.9188
74 D A -2.5973
75 F A 0.0000
76 T A -0.8177
77 L A 0.0000
78 T A -0.6201
79 I A 0.0000
80 S A -1.3130
81 S A -1.6690
82 L A 0.0000
83 E A -2.3538
84 P A -1.8031
85 E A -2.3642
86 D A 0.0000
87 F A -0.8793
88 A A 0.0000
89 V A -0.0849
90 Y A 0.0000
91 Y A 0.0000
92 C A 0.0000
93 Q A 0.0000
94 H A 0.0000
95 S A -0.7927
96 R A -1.7685
97 D A -2.0969
98 L A -1.0599
99 P A -1.1444
100 L A 0.0000
101 T A -0.1663
102 F A 0.2630
103 G A 0.0000
104 G A -0.5568
105 G A -0.4932
106 T A 0.0000
107 K A -0.5375
108 V A 0.0000
109 E A -0.7553
110 I A -0.9664
111 K A -1.8692
112 G A -1.6921
113 Q A -1.6597
114 P A -1.7337
115 K A -2.5980
116 A A -1.8610
117 N A -1.9361
118 P A 0.0000
119 T A -0.4381
120 V A 0.0000
121 T A -0.6333
122 L A 0.0000
123 F A 0.0000
124 P A -0.2321
125 P A 0.0000
126 S A -0.7566
127 S A -1.2450
128 E A -1.8679
129 E A 0.0000
130 L A -1.8952
131 Q A -2.1483
132 A A -1.8555
133 N A -2.4337
134 K A -2.1432
135 A A 0.0000
136 T A 0.0000
137 L A 0.0000
138 V A 0.0000
139 C A 0.0000
140 L A 0.0000
141 I A 0.0000
142 S A -0.6059
143 D A -1.3722
144 F A 0.0000
145 Y A -1.4413
146 P A -1.3221
147 G A -0.8955
148 A A -0.4282
149 V A -0.3982
150 T A -0.0920
151 V A 0.0761
152 A A -0.4434
153 W A 0.0000
154 K A -1.1931
155 A A 0.0000
156 D A -1.5740
157 G A -1.2015
158 S A -0.7867
159 P A -0.9190
160 V A -0.8776
161 K A -1.6511
162 A A -0.8136
163 G A -0.6629
164 V A -0.4990
165 E A -0.3273
166 T A -0.3210
167 T A 0.0000
168 K A -1.7845
169 P A -1.0629
170 S A -1.0388
171 K A -1.4777
172 Q A -1.3161
173 S A -1.2454
174 N A -1.8787
175 N A -1.5761
176 K A -1.7074
177 Y A -1.0109
178 A A 0.0000
179 A A 0.0000
180 S A 0.0000
181 S A 0.0000
182 Y A 0.0000
183 L A 0.0000
184 S A -0.4219
185 L A -0.9955
186 T A -1.6806
187 P A -2.3348
188 E A -3.1080
189 Q A -2.2441
190 W A 0.0000
191 K A -3.0732
192 S A -2.3638
193 H A -2.4083
194 R A -2.7894
195 S A -1.8379
196 Y A 0.0000
197 S A -1.0691
198 C A 0.0000
199 Q A -1.0338
200 V A 0.0000
201 T A -0.8508
202 H A 0.0000
203 E A -2.4828
204 G A -1.3997
205 S A -1.0422
206 T A -0.9557
207 V A -0.9974
208 E A -2.1149
209 K A -1.8089
210 T A -1.2141
211 V A 0.0000
212 A A 0.0000
213 P A 0.0000
214 T A -1.5323
215 E A -1.8602
216 C A -0.8492
217 S A -0.6977
1 Q B -1.5346
2 V B -1.0176
3 Q B -1.4026
4 L B 0.0000
5 V B -0.1765
6 Q B 0.0000
7 S B -0.5220
8 G B -0.2720
9 V B 0.3284
10 E B -0.4638
11 V B -0.2963
12 K B -1.1979
13 K B -1.9678
14 P B -1.5165
15 G B -1.3366
16 A B -1.3246
17 S B -1.6096
18 V B 0.0000
19 K B -1.9689
20 V B 0.0000
21 S B -0.5363
22 C B 0.0000
23 K B -1.0940
24 A B 0.0000
25 S B -0.8444
26 G B -0.8447
27 Y B 0.0000
28 T B 0.0000
29 F B 0.0000
30 T B -0.4276
31 N B 0.0685
32 Y B 0.0000
33 Y B 0.3738
34 M B 0.0000
35 Y B 0.0699
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.5867
40 A B -1.0175
41 P B -1.0318
42 G B -1.2161
43 Q B -1.7359
44 G B -1.0549
45 L B 0.0000
46 E B -0.5918
47 W B 0.0000
48 M B 0.0000
49 G B 0.0000
50 G B 0.0000
51 I B 0.0000
52 N B 0.0000
53 P B -0.8867
54 S B -1.1209
55 N B -1.6667
56 G B -1.2949
57 G B -1.1669
58 T B -0.9332
59 N B -1.4712
60 F B -1.5778
61 N B -2.1112
62 E B -3.4674
63 K B -3.2407
64 F B 0.0000
65 K B -3.4379
66 N B -2.9046
67 R B -2.3548
68 V B 0.0000
69 T B -0.9486
70 L B 0.0000
71 T B -0.2938
72 T B -0.7868
73 D B -1.1243
74 S B -0.7698
75 S B -0.5852
76 T B -0.6741
77 T B -0.7568
78 T B 0.0000
79 A B 0.0000
80 Y B -0.3778
81 M B 0.0000
82 E B -1.2399
83 L B 0.0000
84 K B -2.0837
85 S B -1.6179
86 L B 0.0000
87 Q B -1.3754
88 F B 0.1618
89 D B -1.2470
90 D B 0.0000
91 T B -0.2778
92 A B 0.0000
93 V B 0.2195
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 A B 0.0000
98 R B 0.0000
99 R B 0.0000
100 D B 0.0000
101 Y B 1.2878
102 R B 0.3116
103 F B 0.4072
104 D B 0.1627
105 M B 0.0000
106 G B 0.0000
107 F B 0.0000
108 D B -0.1664
109 Y B -0.2058
110 W B -0.3964
111 G B 0.0000
112 Q B -1.4176
113 G B -0.6106
114 T B 0.0000
115 T B -0.0136
116 V B 0.0000
117 T B -0.2747
118 V B 0.0000
119 S B -0.6262
120 S B -0.6291
121 A B -0.6056
122 S B -0.6427
123 T B -0.4297
124 K B -0.6656
125 G B 0.0000
126 P B 0.0000
127 S B -0.1939
128 V B 0.0000
129 F B 0.0000
130 P B 0.0000
131 L B 0.0000
132 A B -1.1354
133 P B 0.0000
134 S B -1.3963
135 S B -1.2262
136 K B -1.9968
137 S B -1.1025
138 T B -1.0535
139 S B -0.9789
140 G B -0.8457
141 G B -0.9002
142 T B -0.6194
143 A B 0.0000
144 A B -0.3142
145 L B 0.0000
146 G B 0.0000
147 C B 0.0000
148 L B 0.0000
149 V B 0.0000
150 K B 0.0000
151 D B -0.0759
152 Y B 0.0000
153 F B 0.0000
154 P B 0.0000
155 E B -0.6912
156 P B -0.7860
157 V B -0.6597
158 T B -0.5159
159 V B -0.2100
160 S B -0.2712
161 W B 0.0000
162 N B -0.5695
163 S B -0.5341
164 G B -0.4248
165 A B -0.4419
166 L B 0.0153
167 T B -0.1867
168 S B -0.2700
169 G B -0.3438
170 V B 0.1402
171 H B -0.1782
172 T B -0.0420
173 F B 0.0000
174 P B -0.2465
175 A B 0.0488
176 V B 0.0000
177 L B 1.1501
178 Q B 0.2904
179 S B -0.1177
180 S B -0.1367
181 G B 0.0633
182 L B 0.1894
183 Y B 0.4092
184 S B 0.0000
185 L B 0.0000
186 S B 0.0000
187 S B 0.0000
188 V B 0.1511
189 V B 0.0000
190 T B -0.2119
191 V B 0.0000
192 P B -0.5951
193 S B -0.5788
194 S B -0.5584
195 S B -0.5278
196 L B -0.7240
197 G B -0.9247
198 T B -0.6452
199 Q B -1.0643
200 T B -0.9543
201 Y B 0.0000
202 I B -0.8852
203 C B 0.0000
204 N B -1.0989
205 V B 0.0000
206 N B -1.6080
207 H B 0.0000
208 K B -2.6271
209 P B -1.4378
210 S B -1.5765
211 N B -2.3789
212 T B 0.0000
213 K B -2.0657
214 V B -1.1986
215 D B -1.7602
216 K B -1.6531
217 K B -1.9969
218 V B 0.0000
219 E B -2.6567
220 P B -1.6600
221 K B -2.0372
222 S B -1.6832
223 C B -1.4003
224 D B -2.7690
225 K B -2.7115
226 T B -1.7651
227 H B -1.6869
228 T B -0.7117
229 C B 0.3244
230 P B -0.0091
231 P B 0.0587
232 C B 0.4911
233 P B -0.3599
234 A B -0.5442
235 P B -1.0300
236 E B -1.9814
237 A B -1.0449
238 A B -0.8982
239 G B -1.1099
240 G B -0.9866
241 P B 0.0000
242 S B -0.3369
243 V B 0.0000
244 F B 1.1125
245 L B 0.9088
246 F B 1.1007
247 P B -0.1535
248 P B 0.0000
249 K B -2.1869
250 P B -1.4015
251 K B -1.2684
252 D B 0.0000
253 T B 0.0000
254 L B 0.0000
255 M B 0.3027
256 I B 1.4691
257 S B 0.1229
258 R B -1.1080
259 T B -0.7002
260 P B 0.0000
261 E B -1.2400
262 V B 0.0000
263 T B 0.1908
264 C B 0.0000
265 V B 0.8188
266 V B 0.0000
267 V B -0.6481
268 D B -1.4176
269 V B 0.0000
270 S B -2.3759
271 H B -2.7032
272 E B -3.0341
273 D B -2.7224
274 P B -2.9231
275 E B -3.1351
276 V B -1.9897
277 K B -2.2372
278 F B -1.3432
279 N B -1.0971
280 W B 0.0000
281 Y B -0.5738
282 V B -0.8083
283 D B -2.0587
284 G B -0.8422
285 V B 0.6076
286 E B -0.6416
287 V B -0.5148
288 H B -1.8734
289 N B -2.1722
290 A B -1.8796
291 K B -2.3580
292 T B -1.7601
293 K B -1.8774
294 P B -1.9904
295 R B -2.8944
296 E B -2.7632
297 E B -3.0016
298 Q B 0.0000
299 Y B -0.6543
300 N B -1.1669
301 S B -1.1963
302 T B -1.9416
303 Y B 0.0000
304 R B -1.6412
305 V B 0.0000
306 V B -0.6015
307 S B 0.0000
308 V B 0.0000
309 L B 0.0000
310 T B -0.7772
311 V B 0.0000
312 L B 0.3710
313 H B -0.2901
314 Q B -1.2766
315 D B -1.5649
316 W B 0.0000
317 L B -1.0379
318 N B -2.1051
319 G B -2.0707
320 K B -2.1344
321 E B -1.9663
322 Y B 0.0000
323 K B -1.4468
324 C B 0.0000
325 K B -1.4203
326 V B 0.0000
327 S B -1.4874
328 N B 0.0000
329 K B -2.5817
330 A B -1.4674
331 L B -0.8570
332 P B -0.6817
333 A B -0.4814
334 P B -1.0209
335 I B -0.9036
336 E B -1.7710
337 K B -1.0444
338 T B -0.8794
339 I B -0.1329
340 S B -1.1110
341 K B -1.2640
342 A B -1.1803
343 K B -2.3527
344 G B -1.9803
345 Q B -2.1321
346 P B -1.7730
347 R B -2.2049
348 E B -2.8361
349 P B 0.0000
350 Q B -1.7684
351 V B -0.9399
352 C B -0.1035
353 T B 0.0469
354 L B 0.6181
355 P B -0.0874
356 P B -0.9264
357 S B -1.6910
358 R B -3.0670
359 D B -3.1911
360 E B -2.8660
361 L B -2.3960
362 T B -2.2263
363 K B -3.3942
364 N B -2.9926
365 Q B -2.7116
366 V B 0.0000
367 S B -0.7997
368 L B 0.0000
369 S B 0.0000
370 C B 0.0000
371 A B 0.0502
372 V B 0.0000
373 K B -0.8435
374 G B -1.4377
375 F B 0.0000
376 Y B -1.0271
377 P B 0.0000
378 S B 0.0731
379 D B -1.0683
380 I B 0.0000
381 A B -0.6642
382 V B 0.0000
383 E B -1.3727
384 W B 0.0000
385 E B -1.7021
386 S B 0.0000
387 N B -1.8240
388 G B -1.7315
389 Q B -2.2370
390 P B -1.8787
391 E B 0.0000
392 N B -2.3116
393 N B -2.1841
394 Y B -2.0826
395 K B -2.5029
396 T B -1.2104
397 T B -0.3695
398 P B 0.1094
399 P B 0.7299
400 V B 1.7140
401 L B 1.3860
402 D B -0.5041
403 S B -1.0773
404 D B -2.0210
405 G B -0.7595
406 S B 0.0000
407 F B 0.4759
408 F B 0.7599
409 L B 0.0000
410 V B -0.0074
411 S B 0.0000
412 K B -1.9149
413 L B 0.0000
414 T B -1.5460
415 V B 0.0000
416 D B -2.6546
417 K B -2.8871
418 S B -2.0417
419 R B -1.8709
420 W B 0.0000
421 Q B -2.2892
422 Q B -1.9698
423 G B -1.0733
424 N B -0.7760
425 V B 0.2534
426 F B 0.0000
427 S B -1.1394
428 C B 0.0000
429 S B 0.0000
430 V B 0.0000
431 M B 0.0000
432 H B 0.0000
433 E B -1.0833
434 A B -1.4951
435 L B -1.5018
436 H B -1.7678
437 N B -1.6900
438 H B -1.2278
439 Y B -0.6017
440 T B -1.0906
441 Q B -1.6522
442 K B -1.5162
443 S B -0.6354
444 L B 0.0000
445 S B -0.0195
446 L B -0.3282
447 S B -0.4371
448 P B -0.8354
449 G B -0.9820
450 G B -1.2064
451 G B -1.2194
452 G B -1.1980
453 G B -1.1811
454 S B -1.0107
455 G B -1.1711
456 G B -1.1639
457 G B -1.1826
458 G B -1.1177
459 S B -1.0050
460 G B -1.1328
461 G B -1.1594
462 G B -1.1299
463 G B -0.9803
464 S B -0.7030
465 A B -0.3939
466 P B -0.4848
467 T B -0.5806
468 S B -0.9737
469 S B -1.3044
470 S B -1.3341
471 T B -1.2108
472 K B -1.9526
473 K B -2.3948
474 T B -1.4590
475 Q B -1.3431
476 L B -1.0011
477 Q B -1.1844
478 L B 0.0000
479 E B -1.6391
480 H B -1.4575
481 L B 0.0000
482 L B -0.7561
483 A B -0.5509 mutated: LA483B
484 D B -0.6428
485 L B 0.0000
486 Q B -0.6823
487 M B -0.2366
488 I B 0.0000
489 L B -1.0577
490 N B -1.6353
491 G B 0.0000
492 I B 0.0000
493 N B -2.3284
494 N B -2.5573
495 Y B -2.4062
496 K B -2.7183
497 N B -2.1549
498 P B -1.6194
499 E B -2.3247
500 L B 0.0000
501 T B -0.5453
502 A B -0.2661
503 M B 0.0000
504 L B 0.5987
505 T B 0.0640
506 F B 0.0000
507 K B -1.4615
508 F B 0.0000
509 Y B -1.1519
510 M B 0.0000
511 P B 0.0000
512 K B -3.4776
513 K B -3.0634
514 A B -2.0053
515 T B -1.2618
516 E B -1.8274
517 L B -1.1968
518 K B -1.2970
519 H B -1.4492
520 L B 0.0000
521 Q B 0.0000
522 C B 0.0000
523 L B 0.0000
524 E B -0.4281
525 E B -0.5965
526 E B 0.0000
527 L B 0.0000
528 K B -0.5063
529 P B 0.0000
530 L B 0.0000
531 E B 0.0000
532 E B 0.0000
533 V B 0.0000
534 L B 0.0000
535 N B -0.6747
536 L B 0.0000
537 A B 0.0000
538 Q B -1.9252
539 S B -1.9902
540 K B -2.6549
541 N B -2.5207
542 F B 0.0000
543 H B -2.1191
544 L B -1.6211
545 R B -2.6536
546 P B 0.0000
547 R B -2.0243
548 D B -2.2556
549 L B -1.4262
550 I B 0.0000
551 S B -1.2512
552 N B -1.1415
553 I B 0.0000
554 N B -0.4039
555 V B 0.4307
556 I B -0.0870
557 V B 0.0000
558 L B 0.2511
559 E B -0.7885
560 L B 0.0000
561 K B -1.1641
562 G B -1.2663
563 S B -1.3964
564 E B -2.0122
565 T B -0.9927
566 T B -0.4120
567 F B -0.1604
568 M B 0.4007
569 C B 0.0000
570 E B -2.3570
571 Y B -2.1668
572 A B -2.7212
573 D B -3.0709
574 E B -2.9987
575 T B -1.8509
576 A B -1.2391
577 T B -0.6620
578 I B 0.0000
579 V B -0.6299
580 E B -2.0689
581 F B 0.0000
582 L B 0.0000
583 N B -1.5408
584 R B -1.5092
585 W B 0.0000
586 I B -1.0693
587 T B -0.9931
588 F B 0.0000
589 S B 0.0000
590 D B -1.8802
591 S B -1.0555
592 I B 0.0000
593 I B -0.6110
594 S B -0.5001
595 T B -0.1203
596 L B 0.2858
597 T B 0.0070
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Laboratory of Theory of Biopolymers 2018