Project name: 21c7fc0a5b87245 [mutate: DA190A, LA386A, TA260A, GF321A, TF262A]

Status: done

Started: 2024-07-04 06:45:05
Settings
Chain sequence(s) A: TLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues DA190A,LA386A,TA260A,GF321A,TF262A
Energy difference between WT (input) and mutated protein (by FoldX) 6.02856 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                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:05:22)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:38)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:04)
Show buried residues

Minimal score value
-3.7014
Maximal score value
1.6259
Average score
-0.6837
Total score value
-343.2128

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
2 T A -0.9694
3 L A -1.4823
4 E A -2.5629
5 K A -1.6120
6 F A 0.0000
7 V A -0.6561
8 D A -0.7983
9 A A -0.1330
10 L A 0.0000
11 P A 0.3620
12 I A 0.7476
13 P A -0.1195
14 D A -1.5708
15 T A -1.2701
16 L A -1.2315
17 K A -1.9470
18 P A -0.7711
19 V A 0.3241
20 Q A -1.4532
21 Q A -2.7274
22 S A -2.8445
23 K A -3.3414
24 E A -3.6122
25 K A -3.2434
26 T A 0.0000
27 Y A -0.7868
28 Y A 0.0000
29 E A -0.6317
30 V A 0.0000
31 T A -0.9378
32 M A 0.0000
33 E A -1.3302
34 E A -1.3784
35 C A -0.9794
36 T A -1.2823
37 H A -1.2002
38 Q A -1.9897
39 L A 0.0000
40 H A 0.0000
41 R A -2.8381
42 D A -3.0873
43 L A 0.0000
44 P A -2.0715
45 P A -1.8850
46 T A 0.0000
47 R A -1.9811
48 L A 0.0000
49 W A 0.0000
50 G A 0.0000
51 Y A 0.0000
52 N A -0.6941
53 G A -0.5114
54 L A 0.0277
55 F A 0.0000
56 P A 0.0000
57 G A 0.0000
58 P A 0.0000
59 T A 0.0000
60 I A 0.0000
61 E A -1.3354
62 V A 0.0000
63 K A -2.9560
64 R A -3.4905
65 N A -3.1262
66 E A -2.9742
67 N A -2.6370
68 V A 0.0000
69 Y A -0.3789
70 V A 0.0000
71 K A -0.7854
72 W A 0.0000
73 M A -1.0639
74 N A 0.0000
75 N A -1.9218
76 L A 0.0000
77 P A -0.7974
78 S A -0.7524
79 T A -0.3800
80 H A 0.0000
81 F A 0.3276
82 L A 0.0000
83 P A 0.0428
84 I A -0.1678
85 D A 0.0000
86 H A -1.4332
87 T A -0.8793
88 I A 0.0000
89 H A -1.3353
97 E A -2.3591
98 P A -2.1034
99 E A -1.7541
100 V A 0.0000
101 K A -1.0603
102 T A 0.0000
103 V A 0.0000
104 V A 0.0000
105 H A 0.0000
106 L A 0.0000
107 H A 0.0000
108 G A -0.0663
109 G A 0.0000
110 V A -0.2668
111 T A 0.0000
112 P A -0.3486
113 D A -0.8148
114 D A -1.1845
115 S A 0.0000
116 D A 0.0000
117 G A 0.0000
118 Y A 0.0000
119 P A 0.0000
120 E A -0.2939
121 A A 0.0000
122 W A 0.0000
123 F A 0.0000
124 S A 0.0000
125 K A -2.4465
126 D A -3.0382
127 F A -2.3744
128 E A -3.0107
129 Q A -2.7439
130 T A -1.7538
131 G A 0.0000
132 P A -0.4838
133 Y A -0.3700
134 F A -1.1100
135 K A -2.1772
136 R A -1.9830
137 E A -2.0467
138 V A -0.9130
139 Y A 0.0000
140 H A -0.4395
141 Y A 0.0000
142 P A -1.4806
143 N A 0.0000
144 Q A -2.5052
145 Q A -1.8085
146 R A -1.6582
147 G A 0.0000
148 A A 0.0000
149 I A 0.0000
150 L A 0.0000
151 W A 0.0000
152 Y A 0.0000
153 H A 0.0000
154 D A 0.0000
155 H A 0.0000
156 A A 0.0000
157 M A 0.0000
158 A A -0.3782
159 L A 0.0000
160 T A 0.0000
161 R A 0.0000
162 L A 0.0000
163 N A 0.0000
164 V A 0.0000
165 Y A 0.0000
166 A A 0.0000
167 G A 0.0000
168 L A 0.0000
169 V A 0.0000
170 G A 0.0000
171 A A 0.0000
172 Y A 0.0000
173 I A 0.0000
174 I A 0.0000
175 H A -2.2209
176 D A -2.4762
177 P A -2.5056
178 K A -3.0390
179 E A -2.8736
180 K A -3.7014
181 R A -3.6063
182 L A -2.5610
183 K A -3.2398
184 L A 0.0000
185 P A 0.0000
186 S A -2.1000
187 D A -2.7375
188 E A -2.5643
189 Y A 0.0000
190 A A -1.1743 mutated: DA190A
191 V A 0.0000
192 P A 0.0000
193 L A 0.0000
194 L A 0.0000
195 I A 0.0000
196 T A 0.0000
197 D A 0.0000
198 R A 0.0000
199 T A -0.5092
200 I A -0.7417
201 N A -1.6954
202 E A -3.0490
203 D A -2.9281
204 G A 0.0000
205 S A -1.3618
206 L A 0.0000
207 F A 0.4540
208 Y A 0.0000
209 P A -0.1347
210 S A -0.5310
211 A A -1.0848
212 P A -1.3932
213 E A -2.5845
214 N A -2.3579
215 P A -1.7682
216 S A -0.9811
217 P A -0.6884
218 S A -0.6906
219 L A -0.6109
220 P A -0.8020
221 N A -1.4758
222 P A -0.9735
223 S A 0.0000
224 I A 0.0000
225 V A 0.0000
226 P A -0.1599
227 A A -0.0388
228 F A 0.0000
229 C A 0.0074
230 G A 0.0000
231 E A -1.6782
232 T A 0.0000
233 I A 0.0000
234 L A 0.0000
235 V A 0.0000
236 N A 0.0000
237 G A 0.0000
238 K A -0.6204
239 V A 0.0000
240 W A 0.0000
241 P A 0.0000
242 Y A -0.2081
243 L A -0.5066
244 E A -1.7857
245 V A 0.0000
246 E A 0.0000
247 P A -1.0222
248 R A 0.0000
249 K A 0.0000
250 Y A 0.0000
251 R A 0.0000
252 F A 0.0000
253 R A 0.0000
254 V A 0.0000
255 I A 0.0000
256 N A 0.0000
257 A A 0.0000
258 S A 0.0000
259 N A 0.0000
260 A A 0.0000 mutated: TA260A
261 R A 0.0000
262 F A 0.6528 mutated: TF262A
263 Y A 0.0000
264 N A -0.1663
265 L A 0.0000
266 S A -1.1863
267 L A 0.0000
268 D A -2.1072
269 N A -1.7880
270 G A -1.7307
271 G A 0.0000
272 D A -1.8395
273 F A 0.0000
274 I A 0.0000
275 Q A 0.0000
276 I A 0.0000
277 G A 0.0000
278 S A 0.0000
279 D A 0.0000
280 G A -0.2858
281 G A 0.0000
282 L A 0.0000
283 L A 0.0000
284 P A 0.0000
285 R A -1.6610
286 S A 0.0000
287 V A -1.3188
288 K A -2.2914
289 L A -1.4945
290 N A -1.9793
291 S A -1.2074
292 F A 0.0000
293 S A -0.2231
294 L A 0.0000
295 A A 0.0000
296 P A 0.0000
297 A A 0.0000
298 E A 0.0000
299 R A 0.0000
300 Y A 0.0000
301 D A 0.0000
302 I A 0.0000
303 I A 0.0000
304 I A 0.0000
305 D A -0.6299
306 F A 0.0000
307 T A -0.5790
308 A A -0.5912
309 Y A -1.2638
310 E A -2.5069
311 G A -2.3055
312 E A -2.2602
313 S A -1.6561
314 I A 0.0000
315 I A -0.6107
316 L A 0.0000
317 A A -0.5054
318 N A 0.0000
319 S A -0.1519
320 A A 0.4530
321 F A 1.0652 mutated: GF321A
322 C A 0.3298
323 G A -0.3073
324 G A -0.6686
325 D A -1.2947
326 V A -0.6501
327 N A -1.5672
328 P A -1.5995
329 E A -2.3586
330 T A -1.7449
331 D A 0.0000
332 A A -0.6006
333 N A 0.0000
334 I A 0.0000
335 M A 0.0000
336 Q A -0.5375
337 F A 0.0000
338 R A -1.8604
339 V A 0.0000
340 T A -1.6382
341 K A -1.2152
342 P A -0.4246
343 L A 0.2374
344 A A -0.4142
345 Q A -1.9454
346 K A -2.7636
347 D A -2.5327
348 E A -3.2672
349 S A -2.5008
350 R A -2.7971
351 K A -2.0198
352 P A -1.4683
353 K A -1.6239
354 Y A 0.0408
355 L A 0.0000
356 A A -0.1224
357 S A 0.2210
358 Y A 0.2781
359 P A 0.0000
360 S A 0.0788
361 V A 1.1078
362 Q A -0.7150
363 H A -1.5058
364 E A -1.7931
365 R A -2.2087
366 I A -0.3031
367 Q A -1.0644
368 N A -0.1358
369 I A 1.6259
370 R A 0.5144
371 T A 0.0717
372 L A 0.0000
373 K A -0.9393
374 L A 0.0000
375 A A -0.9570
376 G A -1.4270
377 T A -1.1904
378 Q A -1.9905
379 D A -1.9033
380 E A -2.2194
381 Y A -1.1546
382 G A -1.3207
383 R A 0.0000
384 P A -1.1595
385 V A 0.0000
386 A A -1.0098 mutated: LA386A
387 L A 0.0000
388 L A 0.0000
389 N A -1.7069
390 N A -2.4025
391 K A -2.5148
392 R A -2.9847
393 W A 0.0000
394 H A -2.0244
395 D A -1.8323
396 P A -0.8312
397 V A -0.3118
398 T A -0.1068
399 E A 0.0000
400 T A -0.4440
401 P A 0.0000
402 K A -2.1494
403 V A -1.2272
404 G A -1.1044
405 T A 0.0000
406 T A 0.0000
407 E A 0.0000
408 I A 0.7286
409 W A 0.0000
410 S A -0.0082
411 I A 0.0000
412 I A 0.0000
413 N A 0.0000
414 P A -0.9533
415 T A -1.2012
416 R A -1.9563
417 G A -1.2247
418 T A -0.7081
419 H A 0.0000
420 P A 0.0000
421 I A 0.0000
422 H A 0.0000
423 L A 0.0000
424 H A 0.0000
425 L A 0.0000
426 V A 0.0000
427 S A -0.2333
428 F A 0.0000
429 R A -0.5406
430 V A 0.0000
431 L A 0.0255
432 D A -0.1026
433 R A -0.3505
434 R A -0.6159
435 P A -0.2974
436 F A 0.0000
437 D A -0.8384
438 I A -1.0504
439 A A -1.8046
440 R A -3.1927
441 Y A 0.0000
442 Q A -2.9589
443 E A -3.4479
444 S A -2.7040
445 G A -2.4654
446 E A -2.6847
447 L A -0.8247
448 S A -0.4754
449 Y A 0.0698
450 T A -0.0762
451 G A -0.0987
452 P A -0.0358
453 A A 0.2882
454 V A 1.2957
455 P A 0.1777
456 P A -0.2059
457 P A -0.3752
458 P A -1.0730
459 S A 0.0000
460 E A -0.8813
461 K A -1.3186
462 G A 0.0000
463 W A 0.0000
464 K A 0.0000
465 D A 0.0000
466 T A 0.0000
467 I A 0.0000
468 Q A -0.2515
469 A A 0.0000
470 H A -1.0153
471 A A -0.9489
472 G A -0.6856
473 E A -0.7724
474 V A 0.0000
475 L A 0.0000
476 R A -0.5310
477 I A 0.0000
478 A A 0.0000
479 A A 0.0000
480 T A -0.5878
481 F A 0.0000
482 G A -0.4208
483 P A -0.3598
484 Y A -0.2945
485 S A -0.9727
486 G A -0.7872
487 R A -0.5873
488 Y A 0.0000
489 V A 0.0000
490 W A 0.0000
491 H A 0.0000
492 C A 0.0000
493 H A 0.0000
494 I A 0.0000
495 L A 0.0000
496 E A 0.0000
497 H A -0.1913
498 E A 0.0000
499 D A 0.0000
500 Y A -0.4977
501 D A -1.1216
502 M A 0.0000
503 M A 0.0000
504 R A 0.0000
505 P A 0.0000
506 M A 0.0000
507 D A -0.8684
508 I A 0.0000
509 T A -1.5875
510 D A -2.1819
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Laboratory of Theory of Biopolymers 2018