Project name: 002

Status: done

Started: 2026-05-14 07:26:59
Settings
Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCKASQDVSIGVAWYQQKPGKAPKLLIYSASYRYTGVPSRFSGSGSGTDFTLTISSLQPEDFATYCCQQYYIYPYTFGQGTKVEIKGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFTDYTMDWVRQAPGKGLEWVADVNPNSGGSIYNQRFKGRFTLSVDRSKNTLYLQMNSLRAEDTAVYYCARNLGPSFYFDYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCRASQDVNTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQHYTTPPTFGQGTKVEIKGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFNIKDTYIHWVRQAPGKGLEWVARIYPTNGYTRYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCSRWGGDGFYAMDYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSLAEAKVLANRELDKYGVSDYYKNLINNAKTVEGVKALIDEILAALPHHHHHH
input PDB
Selected Chain(s) A
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 A 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                                          (00:05:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:16)
Show buried residues

Minimal score value
-2.9862
Maximal score value
2.1773
Average score
-0.7677
Total score value
-441.4444

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 -1.9491
2 I A 0.0000
3 Q A -2.1215
4 M A 0.0000
5 T A -1.3021
6 Q A 0.0000
7 S A -0.6501
8 P A -0.3923
9 S A -0.6630
10 S A -0.6605
11 L A -0.4052
12 S A -1.0221
13 A A 0.0000
14 S A -1.2634
15 V A -0.5348
16 G A -1.0930
17 D A -1.9576
18 R A -2.4221
19 V A 0.0000
20 T A -0.6491
21 I A 0.0000
22 T A -0.7930
23 C A 0.0000
24 K A -2.6774
25 A A 0.0000
26 S A -2.2459
27 Q A -2.7845
28 D A -2.3608
29 V A 0.0000
30 S A -0.1569
31 I A 0.9632
32 G A 0.0000
33 V A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A -1.0660
39 K A -1.2904
40 P A -0.8922
41 G A -1.1844
42 K A -2.1510
43 A A -1.2882
44 P A 0.0000
45 K A -1.2680
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 Y A 0.7610
50 S A 0.9205
51 A A 0.0000
52 S A 0.3572
53 Y A 0.8268
54 R A -0.4452
55 Y A -0.2045
56 T A -0.3074
57 G A -0.6614
58 V A 0.0000
59 P A -0.5721
60 S A -0.6784
61 R A -0.8942
62 F A 0.0000
63 S A -0.3954
64 G A 0.0000
65 S A -0.2894
66 G A -0.7508
67 S A -0.7741
68 G A -1.4852
69 T A -2.1089
70 D A -2.3360
71 F A 0.0000
72 T A -0.7361
73 L A 0.0000
74 T A -0.5930
75 I A 0.0000
76 S A -1.3592
77 S A -1.3636
78 L A 0.0000
79 Q A -1.0035
80 P A -1.4074
81 E A -1.6514
82 D A 0.0000
83 F A -0.6131
84 A A 0.0000
85 T A -0.5244
86 Y A 0.0000
87 C A 0.0000
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 Y A 0.0000
92 Y A 2.0974
93 I A 1.5997
94 Y A 1.1758
95 P A 0.1323
96 Y A 0.0000
97 T A -0.3012
98 F A -0.3634
99 G A 0.0000
100 Q A -1.6558
101 G A 0.0000
102 T A 0.0000
103 K A -0.8957
104 V A 0.0000
105 E A -1.4627
106 I A -1.5312
107 K A -2.0438
108 G A -1.5136
109 G A -1.4138
110 G A -1.3830
111 G A -1.4352
112 S A -1.2271
113 G A -1.4475
114 G A -1.3929
115 G A -1.2249
116 G A -1.2184
117 S A -1.0585
118 G A -1.4702
119 G A -1.4982
120 G A -1.4849
121 G A -1.6268
122 S A -1.6831
123 E A -2.5602
124 V A -1.2783
125 Q A -1.1608
126 L A 0.0000
127 V A 0.5482
128 E A 0.0000
129 S A -0.6221
130 G A -0.9883
131 G A 0.0000
132 G A 0.0000
133 L A -0.0111
134 V A -0.4614
135 Q A -1.6013
136 P A -1.6950
137 G A -1.3692
138 G A -1.0222
139 S A -1.3404
140 L A -1.0897
141 R A -2.2126
142 L A 0.0000
143 S A -0.4391
144 C A 0.0000
145 A A -0.4310
146 A A 0.0000
147 S A -1.1071
148 G A -1.2710
149 F A -0.7420
150 T A -0.6288
151 F A 0.0000
152 T A -1.8619
153 D A -1.9862
154 Y A -0.9560
155 T A -0.6782
156 M A 0.0000
157 D A 0.0000
158 W A 0.0000
159 V A 0.0000
160 R A 0.0000
161 Q A -0.6836
162 A A -1.0353
163 P A -0.8192
164 G A -1.4972
165 K A -2.1566
166 G A -1.4838
167 L A 0.0000
168 E A -0.6683
169 W A 0.0000
170 V A 0.0000
171 A A 0.0000
172 D A 0.0000
173 V A 0.0000
174 N A -1.3112
175 P A 0.0000
176 N A -2.2872
177 S A -1.3023
178 G A -1.4812
179 G A -0.7663
180 S A 0.1913
181 I A 0.9330
182 Y A -0.3033
183 N A 0.0000
184 Q A -2.5127
185 R A -2.9862
186 F A 0.0000
187 K A -2.7569
188 G A -1.9294
189 R A -1.7762
190 F A 0.0000
191 T A -0.8636
192 L A 0.0000
193 S A -0.4792
194 V A -1.0958
195 D A -1.8082
196 R A -2.9430
197 S A -2.1065
198 K A -2.7930
199 N A -2.1989
200 T A 0.0000
201 L A 0.0000
202 Y A -0.4641
203 L A 0.0000
204 Q A -1.5721
205 M A 0.0000
206 N A -1.4861
207 S A -1.2070
208 L A 0.0000
209 R A -2.2959
210 A A -1.7842
211 E A -2.2483
212 D A 0.0000
213 T A -0.6770
214 A A 0.0000
215 V A 0.2019
216 Y A 0.0000
217 Y A 0.0000
218 C A 0.0000
219 A A 0.0000
220 R A 0.0000
221 N A 0.0000
222 L A 0.2468
223 G A -0.3628
224 P A -0.1329
225 S A 0.3927
226 F A 1.0955
227 Y A 0.0000
228 F A 0.0000
229 D A 0.0000
230 Y A 0.0354
231 W A 0.0000
232 G A 0.0000
233 Q A -0.7550
234 G A -0.2894
235 T A 0.0000
236 L A 0.1879
237 V A 0.0000
238 T A 0.0000
239 V A 0.0000
240 S A -1.2758
241 S A -1.4596
242 G A -1.3007
243 G A -1.3201
244 G A -1.7538
245 G A -1.4246
246 S A -1.5567
247 G A -1.2247
248 G A -1.2231
249 G A -1.2279
250 G A -1.2200
251 S A -1.0728
252 G A -1.2282
253 G A -1.2004
254 G A -1.2308
255 G A -1.1836
256 S A -1.0962
257 G A -1.2166
258 G A -1.1948
259 G A -1.3100
260 G A -1.3079
261 S A -1.4937
262 D A -2.1228
263 I A 0.0000
264 Q A -2.1958
265 M A 0.0000
266 T A -1.3592
267 Q A 0.0000
268 S A -0.6381
269 P A -0.3373
270 S A -0.5204
271 S A -0.6130
272 L A -0.4617
273 S A -1.0686
274 A A 0.0000
275 S A -1.2124
276 V A -0.4380
277 G A -1.0555
278 D A -1.9235
279 R A -2.3982
280 V A 0.0000
281 T A -0.6408
282 I A 0.0000
283 T A -0.7545
284 C A 0.0000
285 R A -2.8272
286 A A 0.0000
287 S A -2.2079
288 Q A -2.8521
289 D A -2.9599
290 V A 0.0000
291 N A -1.9325
292 T A -0.9158
293 A A 0.0908
294 V A 0.0000
295 A A 0.0000
296 W A 0.0000
297 Y A 0.0000
298 Q A 0.0000
299 Q A 0.0000
300 K A -1.2513
301 P A -0.5858
302 G A -1.0514
303 K A -2.0154
304 A A -1.3974
305 P A 0.0000
306 K A -1.1878
307 L A 0.0000
308 L A 0.0000
309 I A 0.0000
310 Y A 1.3172
311 S A 0.8132
312 A A 0.0000
313 S A 0.7313
314 F A 2.1773
315 L A 1.3950
316 Y A 0.6117
317 S A 0.0060
318 G A -0.4906
319 V A 0.0000
320 P A -0.3452
321 S A -0.3775
322 R A -0.7195
323 F A 0.0000
324 S A 0.0860
325 G A 0.1106
326 S A -0.4818
327 R A -1.5070
328 S A -1.2882
329 G A -1.8546
330 T A -2.2805
331 D A -1.8532
332 F A 0.0000
333 T A -0.7338
334 L A 0.0000
335 T A -0.5939
336 I A 0.0000
337 S A -1.3460
338 S A -1.3406
339 L A 0.0000
340 Q A -0.9806
341 P A -1.3342
342 E A -1.5355
343 D A 0.0000
344 F A -0.5185
345 A A 0.0000
346 T A -0.6761
347 Y A 0.0000
348 Y A 0.0000
349 C A 0.0000
350 Q A 0.0000
351 Q A 0.0000
352 H A 0.7141
353 Y A 0.7820
354 T A 0.3181
355 T A -0.2290
356 P A -0.6421
357 P A 0.0000
358 T A -0.5571
359 F A -0.4748
360 G A 0.0000
361 Q A -1.6709
362 G A 0.0000
363 T A 0.0000
364 K A -1.1756
365 V A 0.0000
366 E A -1.5640
367 I A -1.5479
368 K A -2.0389
369 G A -1.5413
370 G A -1.4634
371 G A -1.4092
372 G A -1.4080
373 S A -1.2168
374 G A -1.6447
375 G A -1.3609
376 G A -1.3998
377 G A -1.2023
378 S A -1.0443
379 G A -1.4067
380 G A -1.4628
381 G A -1.4783
382 G A -1.6271
383 S A -1.6843
384 E A -2.5378
385 V A -1.3886
386 Q A -1.1022
387 L A 0.0000
388 V A 0.7238
389 E A 0.0000
390 S A -0.6849
391 G A -1.1191
392 G A 0.0000
393 G A -0.4014
394 L A -0.0465
395 V A -0.5462
396 Q A -1.6196
397 P A -1.6890
398 G A -1.3433
399 G A -1.0082
400 S A -1.2153
401 L A -0.9796
402 R A -1.9970
403 L A 0.0000
404 S A -0.4417
405 C A 0.0000
406 A A -0.1978
407 A A -0.5490
408 S A -1.1393
409 G A -1.4480
410 F A -1.3337
411 N A -2.0826
412 I A 0.0000
413 K A -2.3363
414 D A -2.6808
415 T A 0.0000
416 Y A 0.0722
417 I A 0.0000
418 H A 0.0000
419 W A 0.0000
420 V A 0.0000
421 R A 0.0000
422 Q A -0.7747
423 A A -1.1651
424 P A -0.8770
425 G A -1.4082
426 K A -2.2187
427 G A -1.5541
428 L A 0.0000
429 E A -1.0684
430 W A 0.0000
431 V A 0.0000
432 A A 0.0000
433 R A -0.3056
434 I A 0.0000
435 Y A -0.3424
436 P A 0.0000
437 T A -1.2212
438 N A -1.2208
439 G A -0.6276
440 Y A 0.3125
441 T A -0.2241
442 R A -1.2219
443 Y A -1.4509
444 A A -1.7917
445 D A -2.7604
446 S A -1.8227
447 V A 0.0000
448 K A -2.7937
449 G A -1.7701
450 R A -1.5265
451 F A 0.0000
452 T A -1.0374
453 I A 0.0000
454 S A -0.2425
455 A A -0.7597
456 D A -1.3516
457 T A -1.4144
458 S A -1.4765
459 K A -2.2043
460 N A -1.6564
461 T A 0.0000
462 A A 0.0000
463 Y A 0.0000
464 L A 0.0000
465 Q A -1.3206
466 M A 0.0000
467 N A -1.3708
468 S A -1.1732
469 L A 0.0000
470 R A -2.2324
471 A A -1.6961
472 E A -2.2217
473 D A 0.0000
474 T A -0.6926
475 A A 0.0000
476 V A 0.1317
477 Y A 0.0000
478 Y A 0.0000
479 C A 0.0000
480 S A 0.0000
481 R A -0.0273
482 W A 0.0000
483 G A 0.0000
484 G A -1.3816
485 D A -2.0651
486 G A -0.8475
487 F A 0.2114
488 Y A 1.3618
489 A A 0.0000
490 M A 0.0000
491 D A 0.0000
492 Y A -0.1479
493 W A 0.0000
494 G A 0.0000
495 Q A -1.2831
496 G A 0.0000
497 T A 0.0000
498 L A 0.0339
499 V A 0.0000
500 T A 0.0000
501 V A 0.0000
502 S A -1.2774
503 S A -1.2937
504 G A -1.3025
505 G A -1.1699
506 G A -1.2394
507 G A -1.2541
508 S A -1.0850
509 G A -1.2250
510 G A -1.2367
511 G A -1.2211
512 G A -1.2337
513 S A -1.0682
514 G A -1.2169
515 G A -1.2181
516 G A -1.2093
517 G A -1.2683
518 S A -1.0667
519 G A -1.1926
520 G A -1.1284
521 G A -1.1673
522 G A -0.9583
523 S A -0.6138
524 L A -0.4860
525 A A -0.4000
526 E A -0.7730
527 A A -0.6033
528 K A -0.6869
529 V A 1.0307
530 L A 0.8422
531 A A 0.0000
532 N A 0.0000
533 R A -1.5029
534 E A -1.6161
535 L A 0.0000
536 D A -2.6192
537 K A -2.3703
538 Y A -0.3995
539 G A -1.1003
540 V A 0.0000
541 S A -1.1745
542 D A -2.1692
543 Y A -0.9809
544 Y A -0.6269
545 K A -1.8656
546 N A -2.2898
547 L A -1.0842
548 I A 0.0000
549 N A -2.2096
550 N A -2.5507
551 A A 0.0000
552 K A -2.3480
553 T A -1.5510
554 V A -1.4321
555 E A -2.3557
556 G A -2.0453
557 V A 0.0000
558 K A -2.6808
559 A A -2.3703
560 L A -1.5664
561 I A -1.7019
562 D A -2.8552
563 E A -2.7873
564 I A 0.0000
565 L A -0.5942
566 A A -0.8987
567 A A -0.5207
568 L A -0.0553
569 P A -0.7606
570 H A -1.8859
571 H A -2.4368
572 H A -2.7535
573 H A -2.7294
574 H A -2.4212
575 H A -1.9237
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Laboratory of Theory of Biopolymers 2018