Project name: BSAnat2

Status: done

Started: 2026-04-22 03:28:14
Settings
Chain sequence(s) A: DTHKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:29)
Show buried residues

Minimal score value
-4.3273
Maximal score value
1.2164
Average score
-1.1896
Total score value
-693.5185

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 -2.2219
2 T A -1.9151
3 H A -2.8181
4 K A -3.6203
5 S A -2.7774
6 E A -2.4362
7 I A 0.0000
8 A A 0.0000
9 H A -2.3510
10 R A -2.0494
11 F A 0.0000
12 K A -3.1446
13 D A -3.0490
14 L A -2.2739
15 G A -2.7020
16 E A -3.5963
17 E A -3.2223
18 H A -2.0710
19 F A 0.0000
20 K A -1.9285
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A 0.0000
25 I A 0.0000
26 A A -0.1055
27 F A 0.0000
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 Q A -1.4075
34 C A 0.0000
35 P A -1.2381
36 F A -1.4469
37 D A -2.4777
38 E A -2.1081
39 H A 0.0000
40 V A -1.7582
41 K A -2.7424
42 L A -1.8952
43 V A 0.0000
44 N A -2.5126
45 E A -3.1234
46 L A 0.0000
47 T A 0.0000
48 E A -2.7842
49 F A -1.3785
50 A A 0.0000
51 K A -2.4105
52 T A -1.6054
53 C A 0.0000
54 V A -1.3512
55 A A -1.1946
56 D A -2.7677
57 E A -3.5798
58 S A -2.4296
59 H A -2.1366
60 A A -1.4588
61 G A -1.2425
62 C A 0.0000
63 E A -3.4153
64 K A -2.2485
65 S A -1.2335
66 L A 0.0000
67 H A -0.8851
68 T A -0.9207
69 L A -0.6342
70 F A -0.2032
71 G A 0.0000
72 D A -1.5047
73 E A -1.4167
74 L A 0.0000
75 C A -1.5560
76 K A -1.8626
77 V A -1.1127
78 A A -0.9093
79 S A -1.3572
80 L A 0.0000
81 R A -3.5220
82 E A -3.0584
83 T A -1.9850
84 Y A -1.9989
85 G A -2.7003
86 D A -3.4748
87 M A 0.0000
88 A A -2.9644
89 D A -3.5076
90 C A 0.0000
91 C A -2.6397
92 E A -3.3781
93 K A -3.4550
94 Q A -2.8482
95 E A -2.3952
96 P A -2.3846
97 E A -3.5012
98 R A -3.1917
99 N A 0.0000
100 E A -2.8023
101 C A -2.0060
102 F A 0.0000
103 L A -1.0758
104 S A -1.0020
105 H A -1.1281
106 K A 0.0000
107 D A -1.7137
108 D A -1.4739
109 S A -1.3884
110 P A -1.6227
111 D A -2.3570
112 L A -1.3557
113 P A -1.3197
114 K A -1.7238
115 L A -0.4638
116 K A -1.8433
117 P A -1.5300
118 D A -2.3013
119 P A -2.3725
120 N A -2.7040
121 T A -2.1783
122 L A -1.9912
123 C A 0.0000
124 D A -3.5620
125 E A -3.6636
126 F A 0.0000
127 K A -3.7871
128 A A -3.0615
129 D A -3.9639
130 E A -4.3273
131 K A -3.9001
132 K A -2.9832
133 F A 0.0000
134 W A 0.0000
135 G A 0.0000
136 K A -1.3799
137 Y A -0.5083
138 L A 0.0000
139 Y A 0.0000
140 E A -0.1799
141 I A -0.0271
142 A A 0.0000
143 R A -0.7446
144 R A -1.0585
145 H A -0.5038
146 P A 0.0000
147 Y A 0.0000
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.2694
153 L A 0.0000
154 L A 0.0000
155 Y A -0.3941
156 Y A 0.0000
157 A A 0.0000
158 N A -1.0406
159 K A -1.1666
160 Y A -0.6220
161 N A -1.5562
162 G A -1.5027
163 V A -1.1594
164 F A 0.0000
165 Q A -2.7510
166 E A -2.6634
167 C A 0.0000
168 C A 0.0000
169 Q A -2.6303
170 A A -2.6966
171 E A -3.1986
172 D A -3.3606
173 K A -2.7725
174 G A -1.6704
175 A A -1.0307
176 C A -1.2768
177 L A 0.0000
178 L A -0.5967
179 P A -0.9118
180 K A -1.0045
181 I A -1.0673
182 E A -2.3458
183 T A -1.8692
184 M A 0.0000
185 R A -2.3282
186 E A -2.1438
187 K A -2.1741
188 V A 0.0000
189 L A -0.0804
190 T A -0.5145
191 S A -0.5553
192 S A -0.2589
193 A A -0.2304
194 R A -0.3464
195 Q A 0.0000
196 R A -0.4704
197 L A -0.2029
198 R A -0.4621
199 C A 0.0000
200 A A 0.0000
201 S A 0.0000
202 I A -1.2337
203 Q A -1.4558
204 K A -1.7785
205 F A -0.9998
206 G A -1.3476
207 E A -2.2507
208 R A -2.2142
209 A A -1.2204
210 L A 0.0000
211 K A -2.1791
212 A A -1.1323
213 W A -0.5247
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.4455
218 L A -0.1865
219 S A 0.0000
220 Q A 0.0000
221 K A -1.3937
222 F A 0.0000
223 P A 0.0000
224 K A -2.2704
225 A A 0.0000
226 E A -1.6398
227 F A -0.2101
228 V A 0.9541
229 E A -0.2653
230 V A 0.0000
231 T A -0.4378
232 K A -1.0275
233 L A 0.0000
234 V A 0.0000
235 T A -1.4238
236 D A -2.0810
237 L A 0.0000
238 T A 0.0000
239 K A -1.9667
240 V A 0.0000
241 H A 0.0000
242 K A -1.6331
243 E A -1.2115
244 C A 0.0000
245 C A 0.0000
246 H A -1.0655
247 G A -0.7999
248 D A -0.6819
249 L A 0.0000
250 L A 0.0000
251 E A -0.8845
252 C A 0.0000
253 A A -0.9082
254 D A -1.3997
255 D A -1.8523
256 R A -1.5077
257 A A -1.2099
258 D A -2.2541
259 L A 0.0000
260 A A 0.0000
261 K A -2.5201
262 Y A -1.6255
263 I A 0.0000
264 C A -2.2849
265 D A -2.5678
266 N A -1.9637
267 Q A -2.2702
268 D A -2.5495
269 T A -1.9203
270 I A 0.0000
271 S A 0.0000
272 S A -2.1352
273 K A -2.5657
274 L A 0.0000
275 K A -3.5177
276 E A -3.4810
277 C A 0.0000
278 C A -2.7286
279 D A -3.1903
280 K A -2.6132
281 P A -0.9724
282 L A -0.0686
283 L A 0.0000
284 E A -1.1453
285 K A -1.3288
286 S A 0.0000
287 H A -0.6897
288 C A -1.2109
289 I A -0.9208
290 A A -1.0573
291 E A -2.2258
292 V A 0.0000
293 E A -2.8038
294 K A -2.1033
295 D A -1.3309
296 A A -0.6231
297 I A -0.1864
298 P A -1.2063
299 E A -2.3185
300 N A -1.9251
301 L A -0.7522
302 P A -0.8645
303 P A -0.8682
304 L A -0.6590
305 T A -1.1121
306 A A -1.7621
307 D A -2.8490
308 F A 0.0000
309 A A 0.0000
310 E A -3.2890
311 D A -3.4001
312 K A -3.6855
313 D A -3.4769
314 V A 0.0000
315 C A -2.6734
316 K A -3.6063
317 N A -3.2406
318 Y A 0.0000
319 Q A -3.6490
320 E A -3.5693
321 A A -2.8436
322 K A -3.5375
323 D A -3.0622
324 A A -1.5351
325 F A -1.4797
326 L A 0.0000
327 G A -0.9557
328 S A -0.3833
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4801
333 Y A 0.0000
334 S A 0.0000
335 R A 0.0000
336 R A -0.5949
337 H A -0.7988
338 P A -1.0967
339 E A -2.1267
340 Y A -0.9871
341 A A 0.0000
342 V A -0.1045
343 S A 0.0277
344 V A 0.0000
345 L A 0.0000
346 L A -0.2010
347 R A 0.0000
348 L A 0.0000
349 A A -0.8036
350 K A -1.6074
351 E A -1.3504
352 Y A 0.0000
353 E A -1.8980
354 A A -1.5876
355 T A -1.5681
356 L A 0.0000
357 E A -3.0898
358 E A -2.8738
359 C A 0.0000
360 C A -2.2146
361 A A -2.0570
362 K A -2.8917
363 D A -2.8740
364 D A -2.4383
365 P A -2.0659
366 H A -1.7562
367 A A -0.6389
368 C A -0.5798
369 Y A 0.0000
370 S A -1.0528
371 T A -0.9948
372 V A 0.0000
373 F A -1.6695
374 D A -3.1322
375 K A -3.0263
376 L A 0.0000
377 K A -3.4890
378 H A -3.4034
379 L A -2.4467
380 V A -2.1067
381 D A -3.5772
382 E A -3.4461
383 P A 0.0000
384 Q A -2.9926
385 N A -3.0598
386 L A -2.0824
387 I A 0.0000
388 K A -3.5725
389 Q A -3.0683
390 N A -2.6033
391 C A 0.0000
392 D A -3.8983
393 Q A -3.0229
394 F A -2.8167
395 E A -3.5065
396 K A -3.2009
397 L A -1.6275
398 G A -1.8254
399 E A -2.1985
400 Y A -0.6196
401 G A -0.8115
402 F A 0.0000
403 Q A 0.0000
404 N A -0.5760
405 A A -0.4637
406 L A 0.0000
407 I A 0.0000
408 V A -0.3690
409 R A -0.5457
410 Y A -0.2104
411 T A 0.0000
412 R A -1.3982
413 K A 0.0000
414 V A 0.0000
415 P A -0.5207
416 Q A -0.7229
417 V A 0.0000
418 S A -0.3239
419 T A -0.5340
420 P A -0.6353
421 T A -0.7930
422 L A 0.0000
423 V A 0.0000
424 E A -1.5043
425 V A 0.0000
426 S A 0.0000
427 R A -1.1791
428 S A -0.9157
429 L A 0.0000
430 G A 0.0000
431 K A -1.5304
432 V A 0.0000
433 G A 0.0000
434 T A -1.3354
435 R A -0.9066
436 C A 0.0000
437 C A 0.0000
438 T A -1.2030
439 K A -1.7167
440 P A -1.9803
441 E A -2.8937
442 S A -2.3937
443 E A -2.7043
444 R A -2.2032
445 M A -1.6434
446 P A -1.0245
447 C A 0.0000
448 T A -0.4458
449 E A 0.0000
450 D A -0.3183
451 Y A -0.2303
452 L A 0.0000
453 S A -0.1737
454 L A 0.0000
455 I A -0.2910
456 L A 0.0000
457 N A 0.0000
458 R A -1.0903
459 L A 0.0000
460 C A 0.0000
461 V A 0.0000
462 L A 0.0000
463 H A 0.0000
464 E A -2.7096
465 K A -2.7353
466 T A -1.3048
467 P A -1.1474
468 V A -0.0608
469 S A 0.0000
470 E A -2.1827
471 K A -1.5552
472 V A 0.0000
473 T A -1.8733
474 K A -2.4062
475 C A 0.0000
476 C A 0.0000
477 T A -1.7674
478 E A -2.1668
479 S A -1.1763
480 L A -0.2311
481 V A -0.3343
482 N A -0.8748
483 R A 0.0000
484 R A 0.0000
485 P A -0.3909
486 C A -0.4349
487 F A 0.0000
488 S A 0.0183
489 A A 0.1008
490 L A -0.1945
491 T A -0.8301
492 P A -1.7542
493 D A -2.4965
494 E A -2.5287
495 T A -0.9302
496 Y A -0.1076
497 V A 1.2164
498 P A 0.1331
499 K A -0.3566
500 A A -0.0198
501 F A -0.2087
502 D A -1.3314
503 E A -2.4408
504 K A -2.3236
505 L A -0.8589
506 F A 0.0000
507 T A -1.0937
508 F A -1.1085
509 H A -1.9368
510 A A -2.0668
511 D A -2.2962
512 I A 0.0000
513 C A -1.0715
514 T A -0.7956
515 L A -1.0770
516 P A -1.4377
517 D A -2.2999
518 T A -1.5014
519 E A -1.6642
520 K A -2.0547
521 Q A -1.4892
522 I A -1.2957
523 K A -1.5536
524 K A -1.1625
525 Q A 0.0000
526 T A -0.7132
527 A A -0.3141
528 L A 0.0000
529 V A 0.0000
530 E A 0.0000
531 L A 0.0000
532 L A 0.0000
533 K A 0.0000
534 H A -0.4159
535 K A -0.8399
536 P A -1.2758
537 K A -2.3928
538 A A 0.0000
539 T A -2.3566
540 E A -3.5200
541 E A -3.5696
542 Q A -2.6884
543 L A 0.0000
544 K A -3.4858
545 T A -2.3380
546 V A 0.0000
547 M A -1.2963
548 E A -2.1001
549 N A -1.4611
550 F A -0.4472
551 V A -0.0691
552 A A -0.9179
553 F A 0.0000
554 V A -0.8394
555 D A -2.0026
556 K A -2.3804
557 C A 0.0000
558 C A -2.0333
559 A A -1.6168
560 A A -2.4647
561 D A -3.0137
562 D A -3.4132
563 K A -3.4691
564 E A -3.0154
565 A A -1.4303
566 C A -1.1540
567 F A 0.0000
568 A A -0.2056
569 V A 0.8051
570 E A -0.4867
571 G A -0.1208
572 P A -0.3754
573 K A -1.0065
574 L A 0.0000
575 V A 0.1512
576 V A 1.1215
577 S A 0.1557
578 T A 0.0980
579 Q A 0.1951
580 T A 0.3192
581 A A 0.1301
582 L A -0.1673
583 A A 0.1273
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Laboratory of Theory of Biopolymers 2018