Project name: 260708_WT

Status: done

Started: 2026-07-08 11:14:30
Settings
Chain sequence(s) A: DTSEARWCSECHSNATCTEDEAVTTCTCQEGFTGDGLTCVDLDECAIPGAHNCSANSSCVNTPGSFSCVCPEGFRLSPGLGCTDVDECAEPGLSHCHALATCVNVVGSYLCVCPAGYRGDGWHCECSPGSCGPGLDCVPEGDALVCADPCQAHRTLDEYWRSTEYGEGYACDTDLRGWYRFVGQGGARMAETCVPVLRCNTAAPMWLNGTHPSSDEGIVSRKACAHWSGHCCLWDASVQVKACAGGYYVYNLTAPPECHLAYCTDPSSVEGTCEECSIDEDCKSNNGRWHCQCKQDFNITDISLLEHRLECGANDMKVSLGKCQLKSLGFDKVFMYLSDSRCSGFNDRDNRDWVSVVTPARDGPCGTVLTRNETHATYSNTLYLADEIIIRDLNIKINFACSYPLDMKVSLKTALQPMVSALNIRVGGTGMFTVRMALFQTPSYTQPYQGSSVTLSTEAFLYVGTMLDGGDLSRFALLMTNCYATPSSNATDPLKYFIIQDRCPHTRDSTIQVVENGESSQGRFSVQMFRFAGNYDLVYLHCEVYLCDTMNEKCKPTCSGTRF
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:13)
Show buried residues

Minimal score value
-3.8497
Maximal score value
2.4469
Average score
-0.5789
Total score value
-325.9431

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
25 D A -2.5586
26 T A -1.7578
27 S A 0.0000
28 E A -2.3124
29 A A 0.0000
30 R A -1.4169
31 W A 0.1722
32 C A 0.1985
33 S A -0.2348
34 E A -0.6779
35 C A 0.0000
36 H A -0.9588
37 S A -0.9171
38 N A -0.8610
39 A A -0.3823
40 T A -0.0684
41 C A -0.0378
42 T A -0.9393
43 E A -2.2611
44 D A -2.8882
45 E A -2.5697
46 A A -1.1986
47 V A -0.3564
48 T A 0.0000
49 T A -0.9644
50 C A 0.0000
51 T A -0.9138
52 C A -0.5658
53 Q A -0.8281
54 E A -1.4673
55 G A 0.0000
56 F A -0.8620
57 T A -0.6418
58 G A -0.9025
59 D A -1.9447
60 G A 0.0000
61 L A -0.5852
62 T A -0.4721
63 C A 0.0000
64 V A 0.5227
65 D A -1.1174
66 L A -0.4841
67 D A -1.1765
68 E A 0.0000
69 C A -0.2655
70 A A -0.1184
71 I A -0.0944
72 P A -0.2631
73 G A -0.6177
74 A A -0.4313
75 H A -0.9130
76 N A -1.3471
77 C A -0.4768
78 S A -0.3934
79 A A -0.7110
80 N A -1.1051
81 S A 0.0000
82 S A -0.0789
83 C A 0.1370
84 V A 0.7039
85 N A -0.3925
86 T A -0.4444
87 P A -1.0086
88 G A -0.7145
89 S A -0.6720
90 F A -0.2473
91 S A 0.2428
92 C A 0.2438
93 V A 0.4515
94 C A 0.0000
95 P A -0.2188
96 E A -0.5555
97 G A 0.0000
98 F A -0.4699
99 R A -0.3182
100 L A 0.3416
101 S A 0.1603
102 P A -0.0885
103 G A 0.1963
104 L A 1.2563
105 G A 0.1819
106 C A -0.0028
107 T A -0.1624
108 D A -1.3387
109 V A -0.6270
110 D A -1.3988
111 E A 0.0000
112 C A -0.3643
113 A A -0.9242
114 E A -1.8267
115 P A -1.2721
116 G A -1.0886
117 L A -0.8969
118 S A -0.5840
119 H A -1.0562
120 C A 0.3087
121 H A -0.0848
122 A A 0.1485
123 L A 0.6492
124 A A 0.4514
125 T A 0.6498
126 C A 1.0213
127 V A 1.4006
128 N A 0.7110
129 V A 1.3758
130 V A 1.6033
131 G A 0.4631
132 S A 0.6565
133 Y A 1.1678
134 L A 1.6744
135 C A 0.0000
136 V A 0.8696
137 C A -0.3736
138 P A -0.1638
139 A A -0.3396
140 G A -1.1480
141 Y A -1.5358
142 R A -2.9013
143 G A -2.5109
144 D A -2.0340
145 G A 0.0000
146 W A -0.0232
147 H A -1.3742
148 C A 0.0000
149 E A -2.2634
150 C A 0.0000
151 S A -0.8925
152 P A -0.4963
153 G A -0.4410
154 S A -0.8345
155 C A -0.2280
156 G A -0.4166
157 P A -0.4364
158 G A -0.4990
159 L A 0.2171
160 D A 0.0000
161 C A -0.2505
162 V A 0.0000
163 P A -1.6119
164 E A -2.4894
165 G A -2.2071
166 D A -2.5609
167 A A -1.7307
168 L A -1.1009
169 V A -0.4196
170 C A -0.0334
171 A A -0.3522
172 D A -0.6231
173 P A 0.0000
174 C A -1.0286
175 Q A -1.5357
176 A A -1.3883
177 H A -1.6500
178 R A -2.4145
179 T A -1.3985
180 L A -1.2786
181 D A -1.8684
182 E A -0.8110
183 Y A 0.4771
184 W A 0.1402
185 R A 0.0000
186 S A -0.4836
187 T A -0.6447
188 E A -2.2177
189 Y A -0.8959
190 G A -1.3500
191 E A -1.7911
192 G A -0.3885
193 Y A 0.9336
194 A A 0.5494
195 C A -0.0762
196 D A 0.0000
197 T A -1.4396
198 D A -2.2746
199 L A 0.0000
200 R A -2.7358
201 G A -1.8990
202 W A 0.0000
203 Y A 0.0000
204 R A -1.0309
205 F A 0.0000
206 V A -0.4442
207 G A -1.0766
208 Q A -1.4044
209 G A 0.0000
210 G A 0.0000
211 A A -0.3151
212 R A -0.7252
213 M A 0.0000
214 A A 0.0000
215 E A -1.4210
216 T A -0.6097
217 C A 0.0855
218 V A 0.0000
219 P A 0.2614
220 V A 1.3777
221 L A 1.3444
222 R A -0.1218
223 C A 0.0000
224 N A 0.0000
225 T A 0.0000
226 A A 0.7244
227 A A 0.0000
228 P A 0.0000
229 M A 0.0000
230 W A 0.0000
231 L A 0.0000
232 N A -1.8703
233 G A -1.3515
234 T A -0.8702
235 H A -0.6986
236 P A -0.7369
237 S A -1.1577
238 S A -1.6370
239 D A -2.4753
240 E A -1.9320
241 G A -0.9058
242 I A 0.0128
243 V A 0.0585
244 S A -0.8191
245 R A -1.8324
246 K A -2.7675
247 A A 0.0000
248 C A 0.0000
249 A A 0.0000
250 H A 0.6221
251 W A 0.5742
252 S A -0.2511
253 G A -0.6273
254 H A -0.5298
255 C A 0.4333
256 C A 0.5966
257 L A 1.2107
258 W A 0.2994
259 D A -1.6165
260 A A -1.4930
261 S A -1.7008
262 V A 0.0000
263 Q A -0.7740
264 V A 0.0000
265 K A 0.0000
266 A A 0.0000
267 C A 0.0000
268 A A -0.8697
269 G A -0.8139
270 G A -0.8346
271 Y A -0.2891
272 Y A -0.2867
273 V A 0.0000
274 Y A 0.0000
275 N A -0.9273
276 L A 0.0000
277 T A -1.3443
278 A A -1.3330
279 P A -1.0848
280 P A -1.1155
281 E A -1.8091
282 C A -0.5908
283 H A -0.2583
284 L A 0.0000
285 A A 0.0000
286 Y A 0.0000
287 C A 0.0000
288 T A 0.0000
289 D A -1.1801
290 P A -0.7605
291 S A -0.2995
292 S A -0.6305
293 V A 0.7476
294 E A -1.6983
295 G A -1.4599
296 T A -1.5138
297 C A -1.6655
298 E A -2.7416
299 E A -2.7370
300 C A -1.7878
301 S A -1.3759
302 I A -0.0257
303 D A -1.8327
304 E A -1.9088
305 D A -2.1459
306 C A -1.4578
307 K A -1.6988
308 S A -1.7502
309 N A -2.7320
310 N A -2.7027
311 G A -2.2165
312 R A -2.8019
313 W A -1.4855
314 H A -1.1725
315 C A -1.6651
316 Q A -2.3380
317 C A -2.6183
318 K A -3.7275
319 Q A -3.0965
320 D A -2.6179
321 F A -1.5818
322 N A -1.8147
323 I A 0.4772
324 T A 0.5316
325 D A 0.1338
326 I A 1.8245
327 S A 0.0000
328 L A 1.8819
329 L A 1.8081
330 E A -0.0138
331 H A -0.7810
332 R A -1.3255
333 L A -0.4805
334 E A -1.0561
335 C A -0.3840
336 G A -0.7111
337 A A -0.6448
338 N A -1.8347
339 D A -1.6439
340 M A 0.0000
341 K A -0.8411
342 V A 0.0000
343 S A 0.0000
344 L A 0.0000
345 G A 0.0000
346 K A -1.4225
347 C A 0.0000
348 Q A 0.0000
349 L A 0.0000
350 K A -2.1406
351 S A -0.8709
352 L A -0.4709
353 G A -1.3511
354 F A -1.8787
355 D A -2.8493
356 K A -3.2905
357 V A -1.3655
358 F A -0.1483
359 M A 0.0000
360 Y A 0.2172
361 L A 0.0000
362 S A -0.4932
363 D A -1.0677
364 S A -1.1959
365 R A -2.0132
366 C A -0.6862
367 S A -0.0215
368 G A 0.8413
369 F A 1.3413
370 N A -1.2764
371 D A -2.4902
372 R A -3.6095
373 D A -3.8497
374 N A -3.3354
375 R A -3.7499
376 D A 0.0000
377 W A -1.4876
378 V A 0.0000
379 S A 0.0000
380 V A 0.0000
381 V A 0.4334
382 T A 0.0000
383 P A -1.5525
384 A A 0.0000
385 R A -2.7326
386 D A -2.2296
387 G A -1.5257
388 P A -1.4027
389 C A 0.0000
390 G A -0.9798
391 T A 0.0000
392 V A 0.4795
393 L A -0.0279
394 T A -0.7377
395 R A -2.6050
396 N A -3.1138
397 E A -2.7879
398 T A -1.7923
399 H A -1.5190
400 A A 0.0000
401 T A -0.2481
402 Y A -0.0282
403 S A 0.2816
404 N A 0.0000
405 T A -0.7343
406 L A 0.0000
407 Y A 0.0728
408 L A 0.3666
409 A A -0.1889
410 D A -2.0180
411 E A -0.9546
412 I A 1.9990
413 I A 2.0651
414 I A 0.9508
415 R A -1.5336
416 D A -1.5051
417 L A 0.1458
418 N A -0.1408
419 I A 0.2628
420 K A -1.1015
421 I A -0.7312
422 N A -1.3426
423 F A 0.0000
424 A A -0.0454
425 C A 0.0000
426 S A 0.0960
427 Y A 0.3397
428 P A 0.1132
429 L A 0.3033
430 D A -0.8765
431 M A 0.0763
432 K A -0.7383
433 V A 1.0464
434 S A 0.5386
435 L A 0.9990
436 K A -0.6472
437 T A -0.0960
438 A A 0.3376
439 L A 0.8388
440 Q A -0.1281
441 P A 0.5095
442 M A 1.6370
443 V A 2.1796
444 S A 1.1269
445 A A 1.0169
446 L A 1.5662
447 N A 0.2101
448 I A 1.2751
449 R A -0.4017
450 V A 0.8917
451 G A -0.3087
452 G A -0.4645
453 T A -0.4106
454 G A 0.2586
455 M A 1.9486
456 F A 2.4469
457 T A 1.0755
458 V A 1.1815
459 R A -1.0499
460 M A -0.1597
461 A A -0.2517
462 L A 0.2341
463 F A 0.0000
464 Q A -0.7983
465 T A -0.5983
466 P A -0.2807
467 S A -0.5645
468 Y A -0.5580
469 T A -0.8580
470 Q A -1.4131
471 P A -0.6872
472 Y A -0.3155
473 Q A -1.1682
474 G A -0.8215
475 S A -0.5196
476 S A 0.0817
477 V A 0.9294
478 T A 0.7488
479 L A 0.8744
480 S A -0.3209
481 T A -0.7591
482 E A -1.4292
483 A A -0.1636
484 F A 0.7139
485 L A 0.6569
486 Y A 0.3841
487 V A 0.0000
488 G A 0.0000
489 T A 0.0000
490 M A -0.7337
491 L A -0.7206
492 D A -1.7471
493 G A -1.0053
494 G A -0.6280
495 D A -2.0079
496 L A -0.6384
497 S A -0.9166
498 R A -1.2253
499 F A -0.3015
500 A A 0.0000
501 L A 0.0000
502 L A 0.0000
503 M A 0.0000
504 T A -0.9555
505 N A -1.3173
506 C A 0.0000
507 Y A 0.0000
508 A A 0.0000
509 T A 0.0000
510 P A 0.0000
511 S A -0.1026
512 S A -0.5117
513 N A -1.4386
514 A A -0.7380
515 T A -0.6717
516 D A -0.7213
517 P A -0.2153
518 L A 0.2803
519 K A -0.0098
520 Y A 0.6368
521 F A 0.3435
522 I A 0.0000
523 I A 0.0000
524 Q A -1.8929
525 D A -2.6086
526 R A -2.1266
527 C A -1.2701
528 P A -0.9635
529 H A -1.5832
530 T A -1.9354
531 R A -2.5949
532 D A -2.1670
533 S A -1.3363
534 T A -0.8128
535 I A 0.0000
536 Q A -0.9687
537 V A 0.2034
538 V A 0.6836
539 E A -1.3756
540 N A -1.4693
541 G A -2.0182
542 E A -2.6388
543 S A -1.8670
544 S A -1.5074
545 Q A -1.3988
546 G A 0.0000
547 R A -0.3653
548 F A 0.0000
549 S A 0.0000
550 V A 0.2174
551 Q A -0.0764
552 M A 0.0484
553 F A -0.4031
554 R A -1.4978
555 F A 0.0000
556 A A -0.9286
557 G A -1.3904
558 N A -1.5078
559 Y A -0.8543
560 D A -1.4721
561 L A 0.5127
562 V A 0.8388
563 Y A 0.9858
564 L A 0.6869
565 H A -0.2008
566 C A -0.2478
567 E A -0.8496
568 V A 0.5401
569 Y A 0.9386
570 L A 0.8264
571 C A 0.0000
572 D A -1.2590
573 T A -1.7625
574 M A -0.6349
575 N A -2.1132
576 E A -2.8026
577 K A -3.1130
578 C A 0.0000
579 K A -2.5143
580 P A -1.5691
581 T A -0.6494
582 C A -0.3882
583 S A -0.0008
584 G A -0.1800
585 T A -0.9298
586 R A -1.2242
587 F A 0.9150
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Laboratory of Theory of Biopolymers 2018