Project name: HpaBquFADH2

Status: done

Started: 2026-06-01 11:38:22
Settings
Chain sequence(s) A: MTTSAFVDAPVAAPNDVRPMTGDEYLESLRDGREVYFRGERVDDVTTHPAFRNSARSVARMYDALHRPEANGVLAVPTDTGNGGFTHPFFKTARSAEDLVLARDAIVAWQREVYGWLGRSPDYKASFLGTLGANADFYGPYKENAQRWYKQSQERVLYLNHAIVNPPIDRDKPADETADVCVHVVEETDAGLIVSGAKVVATGSAITNANFIAHAGLPLRKKEYGLIFTVPMDSPGLKLFCRTSYEMNAAVMGSPFDYPLSSRFDENDAIMVFDRVLVPWENVFAYDTETTNNFVMKSGFLSRFMFHGCARLAVKLDFIAGCVMKGVEMTGSAGFRGVQMQIGEILNWRDMFWGLSDSMAKSPEPWVNGAVQPNLNYGLAYRTFMGVGYPRIKEIIQQVLGSGLIYLNSHASDWNNPAMRPYLDQYVRGSNGIAAIDRVQLLKLLWDAVGTEFGGRHELYERNYGGDHEAVRFQTLFAYQATGQDLALKGFAEQCMSEYDVNGWTRPDLINNDDLRIVRS
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                                          (00:07:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:06)
Show buried residues

Minimal score value
-3.3688
Maximal score value
2.49
Average score
-0.4904
Total score value
-254.9965

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 M A 0.8882
2 T A 0.2245
3 T A 0.0000
4 S A -0.4676
5 A A 0.0000
6 F A 0.1210
7 V A -0.3442
8 D A -1.2810
9 A A -0.7096
10 P A 0.1818
11 V A 1.1739
12 A A 0.4313
13 A A 0.1249
14 P A -0.7856
15 N A -1.2916
16 D A -2.0886
17 V A 0.0000
18 R A -1.0830
19 P A 0.0000
20 M A 0.0000
21 T A -2.0009
22 G A 0.0000
23 D A -3.1130
24 E A -2.2634
25 Y A 0.0000
26 L A -2.0632
27 E A -2.8929
28 S A 0.0000
29 L A 0.0000
30 R A -2.6319
31 D A -1.9120
32 G A -1.6826
33 R A 0.0000
34 E A -1.0974
35 V A 0.0000
36 Y A -1.1334
37 F A 0.0000
38 R A -2.5649
39 G A -2.1298
40 E A -2.9365
41 R A -2.8721
42 V A 0.0000
43 D A -2.8437
44 D A -1.9926
45 V A 0.0000
46 T A 0.0000
47 T A -0.9738
48 H A 0.0000
49 P A -0.1354
50 A A 0.0000
51 F A 0.0000
52 R A -1.3684
53 N A -1.5023
54 S A 0.0000
55 A A 0.0000
56 R A -2.2572
57 S A 0.0000
58 V A 0.0000
59 A A 0.0000
60 R A -3.0428
61 M A 0.0000
62 Y A 0.0000
63 D A -3.2047
64 A A 0.0000
65 L A 0.0000
66 H A -2.4266
67 R A -3.3688
68 P A -2.5407
69 E A -2.9262
70 A A 0.0000
71 N A -2.2570
72 G A -0.9214
73 V A -0.1652
74 L A 0.0000
75 A A 0.0000
76 V A 0.0000
77 P A -0.7729
78 T A -0.8723
79 D A -1.4442
80 T A -0.6194
81 G A -0.8048
82 N A 0.0000
83 G A -1.2557
84 G A -1.0220
85 F A -0.4316
86 T A 0.0000
87 H A 0.0000
88 P A 0.0000
89 F A 0.0000
90 F A 0.0000
91 K A -0.7922
92 T A 0.0000
93 A A 0.0000
94 R A -2.4460
95 S A -1.9593
96 A A -1.8753
97 E A -2.3577
98 D A -1.7147
99 L A 0.0000
100 V A -0.9185
101 L A -0.2133
102 A A 0.0000
103 R A -0.5045
104 D A -0.5505
105 A A 0.0000
106 I A 0.0000
107 V A -0.3414
108 A A -0.4691
109 W A 0.0000
110 Q A 0.0000
111 R A -1.1695
112 E A -1.2531
113 V A 0.0000
114 Y A 0.3365
115 G A 0.0000
116 W A 0.0000
117 L A 0.0000
118 G A 0.0000
119 R A 0.0000
120 S A 0.0000
121 P A 0.0000
122 D A 0.0000
123 Y A 0.0000
124 K A 0.0000
125 A A 0.0000
126 S A 0.0000
127 F A 0.0000
128 L A 0.0000
129 G A 0.0000
130 T A 0.0000
131 L A 0.0000
132 G A -1.0332
133 A A 0.0000
134 N A 0.0000
135 A A 0.0000
136 D A -2.4780
137 F A -1.1224
138 Y A 0.0000
139 G A -1.5195
140 P A -1.1958
141 Y A -1.6322
142 K A -2.7194
143 E A -3.2142
144 N A -2.1121
145 A A 0.0000
146 Q A -1.8414
147 R A -1.7194
148 W A 0.0000
149 Y A 0.0000
150 K A 0.0000
151 Q A -0.4043
152 S A 0.0000
153 Q A 0.0000
154 E A 0.0000
155 R A -0.1986
156 V A 0.0000
157 L A 0.0000
158 Y A 0.0000
159 L A 0.0000
160 N A 0.0000
161 H A 0.2053
162 A A 0.0000
163 I A 0.0000
164 V A 1.0269
165 N A 0.0000
166 P A 0.5263
167 P A -0.1892
168 I A -0.6815
169 D A -2.9854
170 R A -3.2780
171 D A -3.1779
172 K A -2.7486
173 P A 0.0000
174 A A 0.0000
175 D A 0.0000
176 E A -2.5133
177 T A 0.0000
178 A A -1.3420
179 D A -1.9101
180 V A -0.8231
181 C A 0.0000
182 V A 0.0000
183 H A -1.0796
184 V A 0.0000
185 V A -0.8495
186 E A -2.4091
187 E A -2.7910
188 T A -2.0013
189 D A -2.1100
190 A A -1.0888
191 G A 0.0000
192 L A 0.0000
193 I A -1.2233
194 V A 0.0000
195 S A -1.4094
196 G A -0.9211
197 A A 0.1304
198 K A 0.0000
199 V A 1.6737
200 V A 2.3281
201 A A 0.0000
202 T A 0.0000
203 G A 0.0000
204 S A 0.0000
205 A A 0.0000
206 I A 0.0000
207 T A 0.0000
208 N A 0.0000
209 A A 0.0000
210 N A 0.0000
211 F A 0.0000
212 I A 0.0000
213 A A 0.0000
214 H A 0.0000
215 A A 0.3579
216 G A -0.0129
217 L A 0.2972
218 P A -0.5599
219 L A 0.0000
220 R A -2.7993
221 K A -3.0281
222 K A -3.2510
223 E A -2.3995
224 Y A 0.0000
225 G A 0.0000
226 L A 0.0000
227 I A 0.0000
228 F A 0.0000
229 T A 0.0000
230 V A 0.0000
231 P A -0.1162
232 M A 0.0000
233 D A -0.8942
234 S A -0.3053
235 P A -0.9972
236 G A -1.4268
237 L A 0.0000
238 K A -0.3530
239 L A 0.0000
240 F A 1.0133
241 C A 0.6452
242 R A 0.1593
243 T A -0.5489
244 S A 0.0000
245 Y A -0.1659
246 E A 0.0000
247 M A 0.4344
248 N A 0.5652
249 A A 0.0000
250 A A 1.0327
251 V A 2.2200
252 M A 1.7896
253 G A 0.8441
254 S A 0.4117
255 P A -0.2348
256 F A 0.0376
257 D A 0.0000
258 Y A 0.2881
259 P A -0.0510
260 L A 0.0000
261 S A 0.0000
262 S A -0.5391
263 R A -1.2552
264 F A 0.0000
265 D A 0.0000
266 E A 0.0000
267 N A 0.0000
268 D A 0.0000
269 A A 0.0000
270 I A 2.2308
271 M A 0.0000
272 V A 0.0974
273 F A 0.0000
274 D A -2.6183
275 R A -2.6187
276 V A 0.0000
277 L A -0.4103
278 V A 0.0000
279 P A -0.4249
280 W A -0.5917
281 E A -1.7409
282 N A 0.0000
283 V A 0.0000
284 F A 0.0000
285 A A 0.0000
286 Y A -0.7688
287 D A -2.1035
288 T A -2.5562
289 E A -2.6404
290 T A -1.4591
291 T A 0.0000
292 N A -1.3915
293 N A -1.0398
294 F A 0.0000
295 V A 0.0849
296 M A 0.2552
297 K A -1.1046
298 S A 0.0000
299 G A -0.1130
300 F A 0.0000
301 L A 0.0000
302 S A 0.0000
303 R A 0.0000
304 F A 0.0000
305 M A 0.0000
306 F A 0.0000
307 H A 0.0000
308 G A 0.0000
309 C A 0.0000
310 A A 0.0000
311 R A 0.0000
312 L A 0.0000
313 A A 0.0000
314 V A 0.0000
315 K A 0.0000
316 L A 0.0000
317 D A -0.4739
318 F A 0.0059
319 I A 0.0000
320 A A 0.0000
321 G A -0.4759
322 C A 0.0000
323 V A 0.0000
324 M A -0.8041
325 K A -1.6799
326 G A 0.0000
327 V A 0.0000
328 E A -2.1480
329 M A 0.0000
330 T A -1.2357
331 G A -1.1919
332 S A -0.5270
333 A A -0.9119
334 G A -0.5369
335 F A 0.5810
336 R A -1.2100
337 G A -0.4891
338 V A 0.0000
339 Q A -1.0236
340 M A 0.0258
341 Q A -0.9787
342 I A 0.0000
343 G A -0.5782
344 E A -1.1046
345 I A 0.0000
346 L A -0.8709
347 N A -1.8649
348 W A -0.9219
349 R A -1.5159
350 D A -2.1982
351 M A -0.8367
352 F A 0.0000
353 W A -0.8301
354 G A -0.6498
355 L A -0.2887
356 S A 0.0000
357 D A -0.8936
358 S A -0.7748
359 M A 0.0000
360 A A 0.0000
361 K A -2.2785
362 S A -1.1560
363 P A -1.3478
364 E A -0.9538
365 P A -0.8151
366 W A -0.3453
367 V A -0.1949
368 N A -1.5911
369 G A -1.2935
370 A A 0.0000
371 V A -0.9397
372 Q A 0.0000
373 P A 0.0000
374 N A -0.5007
375 L A 0.0986
376 N A 0.0874
377 Y A 0.4235
378 G A 0.0000
379 L A 0.0000
380 A A 0.3164
381 Y A 0.0000
382 R A 0.0000
383 T A 0.0000
384 F A 1.2973
385 M A 0.0000
386 G A 0.2015
387 V A 1.1821
388 G A 0.0000
389 Y A 0.0000
390 P A -0.4489
391 R A -1.0458
392 I A 0.0000
393 K A -1.6402
394 E A -2.7062
395 I A 0.0000
396 I A 0.0000
397 Q A -2.2364
398 Q A -2.2324
399 V A 0.0000
400 L A 0.0000
401 G A -0.7087
402 S A 0.3665
403 G A 0.7482
404 L A 0.0000
405 I A 2.4900
406 Y A 2.0801
407 L A 1.2039
408 N A 0.2741
409 S A -0.2347
410 H A -0.3543
411 A A -0.6351
412 S A -1.0938
413 D A -1.3057
414 W A 0.0000
415 N A -1.9528
416 N A -1.7186
417 P A -0.9599
418 A A -0.3241
419 M A -0.3343
420 R A -1.2588
421 P A -0.4658
422 Y A 0.5151
423 L A 0.0000
424 D A -1.4947
425 Q A -1.2765
426 Y A 0.3737
427 V A 0.0000
428 R A -2.1553
429 G A 0.0000
430 S A -1.5510
431 N A -1.9270
432 G A -1.1729
433 I A -1.1167
434 A A -1.4126
435 A A 0.0000
436 I A -0.9743
437 D A -1.9108
438 R A -1.5781
439 V A 0.0000
440 Q A -0.8758
441 L A 0.0000
442 L A 0.0000
443 K A 0.0000
444 L A 0.2635
445 L A 0.0000
446 W A 0.5727
447 D A 0.0000
448 A A 0.0000
449 V A -0.5014
450 G A -0.3342
451 T A 0.0000
452 E A -1.5005
453 F A 0.0000
454 G A 0.0000
455 G A -0.4062
456 R A 0.0000
457 H A 0.0000
458 E A 0.0040
459 L A 1.0055
460 Y A 0.3137
461 E A 0.0000
462 R A -0.6287
463 N A -1.4758
464 Y A -0.4227
465 G A -0.8357
466 G A -1.9090
467 D A -3.1788
468 H A -2.2989
469 E A -2.5766
470 A A -1.5704
471 V A 0.0000
472 R A -0.9990
473 F A 1.3650
474 Q A 0.8172
475 T A 0.9786
476 L A 1.8788
477 F A 2.2386
478 A A 1.2601
479 Y A 0.8677
480 Q A 0.0347
481 A A 0.1096
482 T A -0.0187
483 G A 0.0913
484 Q A 0.1665
485 D A 0.0000
486 L A 1.3744
487 A A 1.0236
488 L A 1.4883
489 K A -0.3704
490 G A 0.1182
491 F A 1.4082
492 A A 0.0828
493 E A -1.5586
494 Q A -0.9659
495 C A 0.2981
496 M A 0.2346
497 S A -0.7798
498 E A -0.5986
499 Y A 0.0553
500 D A -0.8223
501 V A 0.5019
502 N A -1.1243
503 G A -0.8234
504 W A -0.0465
505 T A -0.6804
506 R A -0.9495
507 P A -0.9799
508 D A -1.3496
509 L A 0.4205
510 I A 0.7848
511 N A -1.2474
512 N A -2.2991
513 D A -3.2771
514 D A -2.6829
515 L A -0.6247
516 R A -1.0023
517 I A 1.8490
518 V A 1.3959
519 R A -1.0227
520 S A -0.7099
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Laboratory of Theory of Biopolymers 2018