Project name: 7509477dc721697 [mutate: FR433A, IP434A]

Status: done

Started: 2026-05-29 12:17:16
Settings
Chain sequence(s) A: AKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKLDARKIREILIKAKK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IP434A,FR433A
Energy difference between WT (input) and mutated protein (by FoldX) 3.13397 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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]       FoldX:    Building mutant model                                                       (00:03:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:19)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:03)
Show buried residues

Minimal score value
-3.4203
Maximal score value
2.1633
Average score
-0.7108
Total score value
-371.7536

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
4 A A -0.8182
5 K A -1.8748
6 N A -1.1942
7 I A -0.9813
8 K A 0.0000
9 K A -2.2291
10 G A -1.0861
11 P A -0.3144
12 A A 0.2830
13 P A 1.2166
14 F A 2.1633
15 Y A 1.2602
16 P A 0.3150
17 L A -0.1882
18 E A -1.6013
19 D A -2.3108
20 G A -1.6623
21 T A 0.0000
22 A A 0.0000
23 G A 0.0000
24 E A -0.7517
25 Q A -1.1396
26 L A 0.0000
27 H A 0.0000
28 K A -1.7145
29 A A 0.0000
30 M A 0.0000
31 K A -1.0300
32 R A -1.3470
33 Y A 0.1483
34 A A 0.0000
35 L A 1.7298
36 V A 2.0025
37 P A 0.7430
38 G A -0.0142
39 T A 0.1443
40 I A -0.1564
41 A A 0.0000
42 F A 0.0000
43 T A 0.0000
44 D A 0.0000
45 A A 0.0000
46 H A 0.1796
47 I A 1.2908
48 E A -0.4672
49 V A 0.6518
50 N A -0.2492
51 I A -0.1901
52 T A -0.3675
53 Y A 0.0000
54 A A -0.4221
55 E A -1.5529
56 Y A 0.0000
57 F A 0.0000
58 E A -1.4114
59 M A 0.0000
60 S A 0.0000
61 V A 0.0000
62 R A -1.2220
63 L A 0.0000
64 A A 0.0000
65 E A -1.1445
66 A A 0.0000
67 M A 0.0000
68 K A -2.1262
69 R A -2.3663
70 Y A -1.1281
71 G A -1.3739
72 L A 0.0000
73 N A -1.5979
74 T A -1.2550
75 N A -1.6173
76 H A -1.2666
77 R A -0.8683
78 I A 0.0000
79 V A 0.0000
80 V A 0.0000
81 C A 0.0000
82 S A 0.0000
83 E A -0.4285
84 N A 0.0000
85 S A -0.1845
86 L A 0.0000
87 Q A -0.3767
88 F A 0.0000
89 F A 0.0000
90 M A 0.0000
91 P A 0.0000
92 V A 0.0000
93 L A 0.0000
94 G A 0.0000
95 A A 0.0000
96 L A 0.0000
97 F A 0.0000
98 I A 0.0000
99 G A 0.0000
100 V A 0.0000
101 A A 0.0000
102 V A 0.0000
103 A A 0.0000
104 P A 0.0000
105 A A 0.0000
106 N A -0.2790
107 D A -0.1421
108 I A 1.2293
109 Y A -0.6380
110 N A -2.1635
111 E A -2.8976
112 R A -3.3207
113 E A -2.1114
114 L A 0.0000
115 L A -2.0194
116 N A -1.1718
117 S A 0.0000
118 M A 0.0000
119 N A -1.2503
120 I A -0.6155
121 S A 0.0000
122 Q A -0.5747
123 P A 0.0000
124 T A 0.0000
125 V A 0.0000
126 V A 0.0000
127 F A 0.0000
128 V A 0.0000
129 S A 0.0000
130 K A -1.9620
131 K A -2.4503
132 G A 0.0000
133 L A 0.0000
134 Q A -1.8583
135 K A -1.9107
136 I A 0.0000
137 L A -1.1095
138 N A -1.8481
139 V A 0.0000
140 Q A -1.9718
141 K A -2.6402
142 K A -2.7030
143 L A 0.0000
144 P A -1.2119
145 I A -0.6746
146 I A 0.0000
147 Q A -1.3104
148 K A -0.8334
149 I A 0.0000
150 I A 0.0000
151 I A 0.0000
152 M A 0.0000
153 D A -1.2763
154 S A -1.5426
155 K A -2.1290
156 T A -1.8564
157 D A -2.3730
158 Y A -1.7179
159 Q A -1.7174
160 G A -1.3053
161 F A -0.8738
162 Q A -1.2582
163 S A 0.0000
164 M A 0.0000
165 Y A -0.5584
166 T A -0.6858
167 F A 0.0000
168 V A 0.0000
169 T A -0.2228
170 S A -0.4160
171 H A -0.9995
172 L A -0.8751
173 P A -0.7559
174 P A -0.5523
175 G A -0.7549
176 F A -0.9882
177 N A -1.8310
178 E A -1.3053
179 Y A -0.6437
180 D A -1.5371
181 F A 0.0000
182 V A 0.9356
183 P A 0.0000
184 E A -0.4908
185 S A -0.4658
186 F A -0.9977
187 D A -2.0000
188 R A -2.1559
189 D A -2.6349
190 K A -2.6628
191 T A -1.5761
192 I A -0.6440
193 A A 0.0000
194 L A 0.0000
195 I A 0.0000
196 M A 0.0000
197 N A -0.7222
198 S A -0.3362
204 L A 1.1610
205 P A 0.0822
206 K A -0.6697
207 G A 0.0000
208 V A 0.0000
209 A A 0.0000
210 L A 0.0000
211 P A 0.0000
212 H A 0.0000
213 R A -1.4341
214 T A 0.0000
215 A A 0.0000
216 C A 0.0000
217 V A 0.0000
218 R A -0.1390
219 F A 0.0000
220 S A 0.0000
221 H A 0.0000
222 A A 0.0000
223 R A 0.0000
224 D A 0.0000
225 P A 0.2836
226 I A 0.4570
227 F A 0.0000
228 G A -0.2062
229 N A -0.1400
230 Q A 0.3462
231 I A 0.9881
232 I A 1.5577
233 P A -0.1074
234 D A -1.5346
235 T A 0.0000
236 A A 0.0000
237 I A 0.0000
238 L A 0.0000
239 S A 0.0000
240 V A 0.0283
241 V A 0.0000
242 P A -0.2419
243 F A 0.0000
244 H A -0.6769
245 H A -0.9307
246 G A -0.4038
247 F A -0.0399
248 G A 0.0000
249 M A 0.0000
250 F A 0.0000
251 T A 0.0000
252 T A 0.0000
253 L A 0.0000
254 G A 0.0000
255 Y A 0.0000
256 L A 0.0000
257 I A 0.0000
258 C A 0.0000
259 G A -0.1975
260 F A 0.0000
261 R A -0.6623
262 V A 0.0000
263 V A 0.0000
264 L A 0.0000
265 M A 0.0000
266 Y A -0.5928
267 R A -1.8017
268 F A -1.1534
269 E A -2.2182
270 E A -1.8780
271 E A -2.1071
272 L A -1.8489
273 F A 0.0000
274 L A 0.0000
275 R A -2.7514
276 S A 0.0000
277 L A 0.0000
278 Q A -2.7778
279 D A -2.8137
280 Y A -1.7530
281 K A -2.7228
282 I A 0.0000
283 Q A -1.4429
284 S A 0.0000
285 A A 0.0000
286 L A 0.0000
287 L A 0.0000
288 V A 0.6384
289 P A 0.2722
290 T A 0.3169
291 L A 0.3988
292 F A 0.0000
293 S A -0.2143
294 F A 0.1689
295 F A 0.0000
296 A A -1.4556
297 K A -1.6084
298 S A 0.0000
299 T A -1.1065
300 L A -1.3631
301 I A 0.0000
302 D A -3.0639
303 K A -2.9390
304 Y A -2.7476
305 D A -3.1896
306 L A -2.4544
307 S A -1.4573
308 N A -1.8094
309 L A 0.0000
310 H A -1.4792
311 E A -0.8988
312 I A 0.0000
313 A A 0.0000
314 S A 0.0000
315 G A -0.0177
316 G A -0.0068
317 A A 0.0487
318 P A -0.2505
319 L A -0.6339
320 S A -1.4442
321 K A -2.4802
322 E A -2.8009
323 V A -1.5356
324 G A 0.0000
325 E A -3.0628
326 A A -2.4950
327 V A 0.0000
328 A A 0.0000
329 K A -2.9655
330 R A -2.8493
331 F A 0.0000
332 H A -2.4135
333 L A -1.5373
334 P A -1.2274
335 G A -1.4952
336 I A -0.7578
337 R A -0.4012
338 Q A 0.0000
339 G A 0.0000
340 Y A 0.0000
341 G A 0.0381
342 L A 0.2221
343 T A -0.1651
344 E A 0.0000
345 T A 0.0000
346 T A 0.0000
347 S A 0.0000
348 A A 0.0000
349 I A 0.0000
350 L A 0.0000
351 I A -0.0951
352 T A -0.3584
353 P A -0.5195
354 E A -1.0754
355 G A -0.9114
359 P A -1.1215
360 G A 0.0000
361 A A -0.8556
362 V A 0.0000
363 G A 0.0000
364 K A -1.2938
365 V A 0.0000
366 V A 0.0000
367 P A 0.0000
368 F A 0.0478
369 F A 0.0000
370 E A -1.0254
371 A A 0.0000
372 K A -0.8951
373 V A 0.0000
374 V A 0.0000
375 D A -1.8068
376 L A -1.0878
377 D A -1.9719
378 T A -1.5989
379 G A -1.6814
380 K A -2.2056
381 T A -1.1466
382 L A -0.9879
383 G A -1.1027
384 V A -1.1255
385 N A -1.7941
386 Q A -1.8683
387 R A -1.8419
388 G A 0.0000
389 E A -0.8310
390 L A 0.0000
391 C A 0.0000
392 V A 0.0000
393 R A -1.0960
394 G A -0.4470
395 P A -0.3408
396 M A 0.0000
397 I A 0.0000
398 M A 0.0000
399 S A -0.5118
400 G A 0.0000
401 Y A -0.9544
402 V A -0.5807
403 N A -1.6783
404 N A -1.9249
405 P A -1.9693
406 E A -2.6426
407 A A -1.5943
408 T A -1.4845
409 N A -2.2882
410 A A -1.2287
411 L A -0.6258
412 I A -1.2096
413 D A -2.2616
414 K A -3.0415
415 D A -2.8932
416 G A -1.9829
417 W A 0.0000
418 L A 0.0000
419 H A -0.6116
420 S A -0.3835
421 G A -0.9568
422 D A -0.7082
423 I A 0.0079
424 A A 0.0000
425 Y A -1.1253
426 W A 0.0000
427 D A -2.6292
428 E A -3.2239
429 D A -3.3941
430 E A -3.1906
431 H A -2.2681
432 F A 0.0000
433 R A -1.0237 mutated: FR433A
434 P A -0.0639 mutated: IP434A
435 V A 0.6735
441 L A 1.0458
442 I A 0.0000
443 K A -1.5446
444 Y A -2.0012
445 K A -2.3450
446 G A -1.2634
447 Y A -0.2683
448 Q A -1.0107
449 V A 0.0000
450 A A -0.4243
451 P A -0.3976
452 A A -0.5395
453 E A -1.5005
454 L A 0.0000
455 E A -0.7520
456 S A -0.7480
457 I A -0.6188
458 L A 0.0000
459 L A 0.0629
460 Q A -0.8437
461 H A -0.4815
462 P A -0.5220
463 N A -0.7714
464 I A 0.0000
465 F A 0.4846
466 D A -0.2586
467 A A 0.0000
468 G A 0.0000
469 V A 0.0000
470 A A 0.0000
471 G A 0.0000
472 L A 0.0000
473 P A -1.5441
474 D A -2.7731
475 D A -3.4203
476 D A -3.2757
477 A A 0.0000
478 G A -2.7673
479 E A -2.3018
480 L A -1.8069
481 P A 0.0000
482 A A 0.0000
483 A A 0.0000
484 V A 0.0000
485 V A 0.0000
486 V A 0.0000
487 L A -0.4047
488 E A -0.8813
489 H A -1.3989
490 G A -1.4827
491 K A -1.4224
492 T A -0.8292
493 M A 0.0000
494 T A -1.2673
495 E A -1.6059
496 K A -2.9700
497 E A -2.8599
498 I A 0.0000
499 V A -2.1996
500 D A -3.0978
501 Y A -1.6753
502 V A 0.0000
503 A A -1.6158
504 S A -1.1991
505 Q A -1.4916
506 V A -0.8533
507 T A -0.5326
508 T A -0.5898
509 A A -0.8767
510 K A -1.3988
511 K A -1.7086
512 L A 0.0000
513 R A -2.2081
514 G A 0.0000
515 G A 0.0000
516 V A 0.0000
517 V A 0.4668
518 F A 0.7018
519 V A -0.5281
520 D A -2.1316
521 E A -2.2604
522 V A -1.4539
523 P A -1.6602
529 K A -1.8455
530 L A -1.2424
531 D A -2.5535
532 A A -2.0665
533 R A -2.8099
534 K A -2.8143
535 I A 0.0000
536 R A -2.3097
537 E A -2.9872
538 I A -1.4361
539 L A 0.0000
540 I A -1.2732
541 K A -2.0968
542 A A -1.0617
543 K A -1.4159
544 K A -2.1793
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Laboratory of Theory of Biopolymers 2018