Project name: AetB sasa7

Status: done

Started: 2025-07-22 13:18:55
Settings
Chain sequence(s) A: MGSSHHHHHHSSGLVPRGSHMASENLYFQGSMERDVQSSIEGPDIITPPGPRGLPGVGSLGPLLGKHLHVTLNDLAKKYGNIFQIRMGDRTVVALNGIKTITEALIKQQKNFINRADFEFFDIPADGGLFEAKSGQAWEKHRGIAAKAMRTFVIDKSDRVEHHIMEEAAKLADSFLSYNGQPFDPDIPSSLAVGSIIHRVLFGTRGSEEDEDFVATARILQLFPPVTQRILISEFLPKILRPVFFIFNQKSLQDFQDVPATVDKLVSKNIEQHRNSFDPDNIRDMTDAFLKAANDLSESDKKNFNLSENHILRGTLMQLTGAGLEPVLIQLIWALLYMIAYPDIQAKIQQELDEVVGLGQQPCLNHRGKLPFTEACINEILRHSSISPIPFLYASTTDTTINGYSVHQGTPVIINLYSLTRDERYWQNPDKFDPDRFLDENCKIRSDLLDKFYPFGIGQRRCMGEYLARLEIFIFFTTLMHKCKLEKVPREKLSLEPKPGFFMRPQKYNIIAKSRF
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                                          (00:08:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:45)
Show buried residues

Minimal score value
-3.7101
Maximal score value
2.9227
Average score
-0.7617
Total score value
-393.0405

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 -0.0509
2 G A -0.5641
3 S A -1.2207
4 S A -1.5691
5 H A -2.0409
6 H A -2.1032
7 H A -2.3078
8 H A -2.0466
9 H A -1.6685
10 H A -1.2306
11 S A -1.1830
12 S A -1.0214
13 G A 0.0000
14 L A 0.0000
15 V A -1.0695
16 P A -1.4736
17 R A -2.3917
18 G A -1.7416
19 S A -1.2318
20 H A -1.3591
21 M A -0.9597
22 A A -0.2417
23 S A 0.2840
24 E A 0.0956
25 N A 0.5811
26 L A 1.5617
27 Y A 1.1493
28 F A 0.0000
29 Q A -0.8706
30 G A -0.5242
31 S A -0.5455
32 M A -1.3189
33 E A -2.4933
34 R A -1.7801
35 D A 0.0000
36 V A 1.3362
37 Q A 0.2057
38 S A 0.0000
39 S A 0.7735
40 I A 1.7212
41 E A -0.1799
42 G A -0.5756
43 P A -0.7868
44 D A -1.4628
45 I A 0.2393
46 I A 0.5019
47 T A -0.0214
48 P A 0.0000
49 P A 0.0000
50 G A 0.0000
51 P A -1.2451
52 R A -1.8839
53 G A -0.2156
54 L A 1.3680
55 P A 0.3073
56 G A -0.4008
57 V A 0.5864
58 G A 0.0000
59 S A 0.0000
60 L A 0.2805
61 G A -0.1343
62 P A -0.2896
63 L A 0.0000
64 L A 0.1634
65 G A -0.6127
66 K A -1.8090
67 H A -0.7279
68 L A 0.0000
69 H A 0.0000
70 V A 0.3232
71 T A -0.2963
72 L A 0.0000
73 N A -1.0192
74 D A -1.9617
75 L A 0.0000
76 A A 0.0000
77 K A -2.7457
78 K A -2.0439
79 Y A 0.0000
80 G A 0.0000
81 N A 0.0000
82 I A 0.0000
83 F A 0.0000
84 Q A 0.0000
85 I A 0.0000
86 R A -0.8147
87 M A 0.0000
88 G A 0.0000
89 D A -2.6626
90 R A -2.2245
91 T A -1.3033
92 V A 0.0000
93 V A 0.0000
94 A A 0.0000
95 L A 0.0000
96 N A 0.0000
97 G A 0.0000
98 I A 0.0000
99 K A -0.9457
100 T A 0.0000
101 I A 0.0000
102 T A -0.4799
103 E A -0.9265
104 A A 0.0000
105 L A 0.0000
106 I A -0.3589
107 K A -1.7004
108 Q A -1.4154
109 Q A -1.5352
110 K A -2.1340
111 N A 0.0000
112 F A 0.0000
113 I A 0.0000
114 N A -1.2642
115 R A 0.0000
116 A A 0.0000
117 D A -2.7172
118 F A 0.0000
119 E A -2.5961
120 F A 0.0000
121 F A 0.0000
122 D A -2.2001
123 I A -0.4056
124 P A -0.5422
125 A A -0.3618
126 D A -0.8708
127 G A -0.5431
128 G A 0.0000
129 L A 0.0000
130 F A 0.3903
131 E A -0.5496
132 A A -0.8870
133 K A -1.5640
134 S A -1.5628
135 G A -1.7312
136 Q A -2.4698
137 A A -2.1362
138 W A 0.0000
139 E A -2.8730
140 K A -1.9207
141 H A 0.0000
142 R A -1.5691
143 G A -1.5060
144 I A -1.1214
145 A A 0.0000
146 A A -1.4648
147 K A -2.2723
148 A A 0.0000
149 M A 0.0000
150 R A -2.6306
151 T A -1.8668
152 F A -1.5023
153 V A 0.0000
154 I A -1.4368
155 D A -2.7614
156 K A -2.8065
157 S A -2.2635
158 D A -2.9823
159 R A -3.3630
160 V A 0.0000
161 E A 0.0000
162 H A -2.5427
163 H A -2.2594
164 I A 0.0000
165 M A -1.5007
166 E A -2.3527
167 E A 0.0000
168 A A 0.0000
169 A A -1.7145
170 K A -2.1825
171 L A 0.0000
172 A A 0.0000
173 D A -2.2075
174 S A -1.2574
175 F A 0.0000
176 L A -1.4814
177 S A -1.0906
178 Y A -0.9194
179 N A -1.6916
180 G A -1.5496
181 Q A -1.6736
182 P A -1.2859
183 F A 0.0000
184 D A -0.6584
185 P A 0.0000
186 D A -0.5731
187 I A 0.4088
188 P A 0.1465
189 S A 0.0000
190 S A 0.0000
191 L A -0.1210
192 A A 0.0000
193 V A 0.0000
194 G A 0.0000
195 S A 0.0000
196 I A 0.0000
197 I A 0.0000
198 H A 0.0000
199 R A -0.8581
200 V A 0.0000
201 L A 0.0000
202 F A 0.0000
203 G A -1.0868
204 T A -0.8760
205 R A -1.4655
206 G A 0.0000
207 S A -2.1895
208 E A -3.2823
209 E A -3.4071
210 D A -2.7970
211 E A -3.0326
212 D A -2.6612
213 F A 0.0000
214 V A -1.5357
215 A A -1.3345
216 T A 0.0000
217 A A 0.0000
218 R A -1.1804
219 I A -0.5291
220 L A 0.0000
221 Q A -0.8657
222 L A -0.0771
223 F A 0.2084
224 P A 0.0000
225 P A -0.2622
226 V A 0.0000
227 T A 0.0000
228 Q A -0.5267
229 R A -0.7700
230 I A 0.0000
231 L A -0.2097
232 I A 0.1900
233 S A 0.0000
234 E A 0.0000
235 F A 0.0000
236 L A 0.1654
237 P A -0.4074
238 K A -0.6895
239 I A 1.5501
240 L A 1.3872
241 R A 0.8494
242 P A 1.4277
243 V A 2.5800
244 F A 2.1704
245 F A 1.7622
246 I A 2.9227
247 F A 2.6866
248 N A 0.4177
249 Q A -0.9504
250 K A -2.0226
251 S A 0.0000
252 L A -1.1022
253 Q A -2.3624
254 D A 0.0000
255 F A 0.0000
256 Q A -1.5218
257 D A -1.3227
258 V A 0.0000
259 P A -0.6646
260 A A -1.0004
261 T A -1.1540
262 V A 0.0000
263 D A -1.5194
264 K A -2.3795
265 L A 0.0000
266 V A 0.0000
267 S A -2.2443
268 K A -3.1044
269 N A -2.3611
270 I A 0.0000
271 E A -3.6028
272 Q A -3.2060
273 H A 0.0000
274 R A -2.6122
275 N A -2.6325
276 S A -1.5882
277 F A -1.8156
278 D A -2.2290
279 P A -2.1524
280 D A -2.8158
281 N A -2.4681
282 I A -1.3752
283 R A -1.6550
284 D A 0.0000
285 M A 0.0000
286 T A 0.0000
287 D A 0.0000
288 A A -0.7514
289 F A 0.0000
290 L A 0.0000
291 K A -2.0009
292 A A -1.4348
293 A A 0.0000
294 N A -2.5286
295 D A -2.8506
296 L A -2.0642
297 S A -2.2835
298 E A -3.1301
299 S A -2.4995
300 D A -2.7981
301 K A -3.3875
302 K A -3.7101
303 N A -3.1127
304 F A -2.5055
305 N A -2.5331
306 L A 0.0000
307 S A -1.8579
308 E A -1.7585
309 N A -1.3023
310 H A -1.1458
311 I A 0.0000
312 L A 0.0000
313 R A -1.0648
314 G A 0.0000
315 T A 0.0000
316 L A 0.0000
317 M A -0.4055
318 Q A -0.1436
319 L A 0.0000
320 T A 0.0000
321 G A -0.1360
322 A A 0.0151
323 G A -0.1857
324 L A 0.0000
325 E A 0.0000
326 P A -0.0318
327 V A 0.0000
328 L A 0.0000
329 I A 0.0000
330 Q A 0.0000
331 L A 0.0000
332 I A 0.0000
333 W A 0.0000
334 A A 0.0000
335 L A 0.0000
336 L A 0.0000
337 Y A 0.0000
338 M A 0.0000
339 I A 0.0000
340 A A -0.4041
341 Y A -0.4568
342 P A -1.4742
343 D A -2.0118
344 I A -1.2056
345 Q A 0.0000
346 A A -1.6522
347 K A -2.2010
348 I A 0.0000
349 Q A 0.0000
350 Q A -2.0843
351 E A -1.8827
352 L A 0.0000
353 D A -1.4490
354 E A -1.8975
355 V A -1.0608
356 V A 0.0000
357 G A -0.5568
358 L A 0.7605
359 G A -0.1359
360 Q A -1.2171
361 Q A -0.9747
362 P A 0.0000
363 C A -0.5757
364 L A -0.8614
365 N A -1.6656
366 H A -1.5707
367 R A -1.6741
368 G A -1.9907
369 K A -2.4786
370 L A 0.0000
371 P A -1.2051
372 F A 0.0000
373 T A 0.0000
374 E A 0.0000
375 A A 0.0000
376 C A 0.0000
377 I A 0.0000
378 N A 0.0000
379 E A 0.0000
380 I A 0.0000
381 L A 0.0000
382 R A 0.0000
383 H A -0.7848
384 S A 0.0000
385 S A 0.0000
386 I A 0.0000
387 S A 0.1875
388 P A 0.0000
389 I A 0.2800
390 P A 0.2356
391 F A 0.3849
392 L A 0.0000
393 Y A 0.0000
394 A A 0.0000
395 S A 0.0000
396 T A -1.6075
397 T A -2.0278
398 D A -2.7902
399 T A -1.4692
400 T A -0.6236
401 I A 0.0000
402 N A -1.0078
403 G A -0.5784
404 Y A 0.0000
405 S A -0.3942
406 V A 0.0000
407 H A -2.4372
408 Q A -2.6027
409 G A -1.8344
410 T A -1.5505
411 P A 0.0000
412 V A 0.0000
413 I A 0.0000
414 I A 0.0000
415 N A 0.0000
416 L A 0.0000
417 Y A 0.0000
418 S A 0.0000
419 L A 0.0000
420 T A 0.0000
421 R A -1.6853
422 D A -1.6788
423 E A -2.7942
424 R A -1.7728
425 Y A 0.0000
426 W A 0.0000
427 Q A -2.8640
428 N A -3.4285
429 P A -3.0673
430 D A -3.4457
431 K A -3.1613
432 F A 0.0000
433 D A -1.8787
434 P A 0.0000
435 D A -1.9739
436 R A -1.4108
437 F A 0.0000
438 L A -1.8760
439 D A -2.6800
440 E A -2.9362
441 N A -2.6606
442 C A -1.9517
443 K A -2.5305
444 I A -1.2325
445 R A -1.3687
446 S A -0.9925
447 D A -1.1318
448 L A 0.0000
449 L A -0.5752
450 D A -1.6424
451 K A 0.0000
452 F A 0.0000
453 Y A -0.1511
454 P A 0.0459
455 F A 0.1030
456 G A -0.2112
457 I A 0.0000
458 G A -0.5278
459 Q A -1.2453
460 R A -0.6917
461 R A -0.7298
462 C A -0.0458
463 M A -0.2939
464 G A -0.3241
465 E A -0.4062
466 Y A 0.1892
467 L A 0.0000
468 A A 0.0000
469 R A -0.2115
470 L A 0.0000
471 E A 0.0000
472 I A 0.0000
473 F A 0.0000
474 I A 0.0000
475 F A 0.0000
476 F A 0.0000
477 T A 0.0000
478 T A 0.0000
479 L A 0.0000
480 M A 0.0000
481 H A 0.0000
482 K A -0.9235
483 C A 0.0000
484 K A -1.6342
485 L A 0.0000
486 E A -1.8670
487 K A -2.6013
488 V A 0.0000
489 P A -2.0711
490 R A -2.8421
491 E A -2.6439
492 K A -2.6275
493 L A -1.7764
494 S A -1.2513
495 L A -0.6817
496 E A -1.9528
497 P A -1.6060
498 K A -1.9045
499 P A -1.4731
500 G A 0.0000
501 F A 0.1385
502 F A 0.1076
503 M A 0.0000
504 R A 0.0000
505 P A 0.0000
506 Q A -1.9456
507 K A -2.2455
508 Y A 0.0000
509 N A -1.6589
510 I A 0.0000
511 I A -1.5259
512 A A 0.0000
513 K A -1.8938
514 S A -1.1590
515 R A -0.1928
516 F A 1.4752
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Laboratory of Theory of Biopolymers 2018