Project name: Os03t0309800-02 [mutate: TA438A]

Status: done

Started: 2026-06-18 04:01:00
Settings
Chain sequence(s) A: MALAAAATTFRPRLVVTAKADNTDTRRRHWKAGEFPFPTSSDTPRRSARTAERPPDKPRDEDGDSSRRTGRRHWKAGEFPGTQEDSRRPRRSPIKNVKKRLDARAEAKAWACTVTEALADRIDAKNWQEALQVFQMLKEQPFYHPKEGTFMKLLLLLGRSGQPSRARYLFDEMLQQGCQPTPELYTALIAAYCRNGLLDDAFRLLADMKASPVCQPDVYTYSTIIKACVDASRFDIVDAMYKDMADRSIAPNTVTQNIVLSGYGRAGRLDDMEKVLSAMLDSTTSKPDVWTMNIILSLFGNRGQIESMEKWYEKFRGYGIEPETRTLNILIGAYGKKRMYDKMSAVMEYMRKLAFPWTTATFNNVIEAFADAGDAKNMEHTFNQMRAEGMKPDTKTFCCLINGFGNAGLFHKVVGMVKLAERLGVPMDTTFHNAVLMTCVKAEDLMEMERVFMRMKQIQCIPDATTYSILVGAYRKEGMTDKIYVLQQENPTLVPTDLVHV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues TA438A
Energy difference between WT (input) and mutated protein (by FoldX) 1.258 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:10:33)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:10:38)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:06)
Show buried residues

Minimal score value
-4.2036
Maximal score value
2.8488
Average score
-1.0941
Total score value
-548.1648

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 1.4399
2 A A 1.4663
3 L A 1.8686
4 A A 0.8948
5 A A 0.4384
6 A A 0.2716
7 A A 0.2937
8 T A 0.2702
9 T A 0.3484
10 F A 0.7694
11 R A -1.3012
12 P A -0.8237
13 R A -0.6961
14 L A 1.7152
15 V A 2.8488
16 V A 2.6075
17 T A 1.0467
18 A A -0.3085
19 K A -2.0423
20 A A -1.9308
21 D A -3.0290
22 N A -2.7613
23 T A -2.2561
24 D A -3.1680
25 T A -2.8008
26 R A -3.9522
27 R A -4.1138
28 R A -3.7146
29 H A -2.8424
30 W A -1.7732
31 K A -2.3703
32 A A -1.5773
33 G A -1.1932
34 E A -1.2833
35 F A -0.2410
36 P A 0.3718
37 F A 1.3420
38 P A 0.2405
39 T A -0.6982
40 S A -0.6390
41 S A -1.2821
42 D A -2.2536
43 T A -1.7625
44 P A -2.1194
45 R A -3.1211
46 R A -2.8980
47 S A -2.0236
48 A A -1.5636
49 R A -1.8886
50 T A -1.3706
51 A A -1.7258
52 E A -2.7747
53 R A -3.0756
54 P A -2.0572
55 P A -2.2165
56 D A -3.0601
57 K A -3.1151
58 P A -2.7941
59 R A -3.8125
60 D A -4.0856
61 E A -4.2036
62 D A -3.8913
63 G A -2.6139
64 D A -2.5796
65 S A -1.6971
66 S A -2.0232
67 R A -2.9900
68 R A -3.1892
69 T A -2.2671
70 G A -2.7237
71 R A -3.2209
72 R A -3.2145
73 H A -2.1339
74 W A -1.2234
75 K A -1.9554
76 A A -0.7935
77 G A -0.6907
78 E A -0.6429
79 F A 0.8748
80 P A 0.0971
81 G A -0.6638
82 T A -1.2967
83 Q A -2.6851
84 E A -3.5804
85 D A -3.4606
86 S A -2.9322
87 R A -3.6419
88 R A -3.4845
89 P A -2.9082
90 R A -3.5765
91 R A -3.2866
92 S A -1.6536
93 P A -0.9743
94 I A -0.2188
95 K A -2.2170
96 N A -2.2879
97 V A -0.7247
98 K A -2.6854
99 K A -3.4415
100 R A -2.7576
101 L A -1.9600
102 D A -3.5135
103 A A -2.8659
104 R A -3.0844
105 A A -2.5196
106 E A -2.8912
107 A A -1.7841
108 K A -1.8157
109 A A -1.0875
110 W A -0.7753
111 A A -0.4812
112 C A -0.4910
113 T A -0.4636
114 V A 0.0000
115 T A -0.8666
116 E A -1.9280
117 A A -1.7079
118 L A 0.0000
119 A A -2.2621
120 D A -3.2052
121 R A -2.8693
122 I A -2.5143
123 D A -3.0868
124 A A -2.3221
125 K A -3.0463
126 N A -2.4044
127 W A -2.0527
128 Q A -2.2018
129 E A -2.3871
130 A A 0.0000
131 L A -1.3093
132 Q A -1.7586
133 V A 0.0000
134 F A 0.0000
135 Q A -1.4379
136 M A -0.8384
137 L A 0.0000
138 K A -1.5657
139 E A -2.1259
140 Q A -1.1142
141 P A -0.5791
142 F A -0.0123
143 Y A -0.5510
144 H A -1.5437
145 P A 0.0000
146 K A -1.7575
147 E A -1.9574
148 G A -1.3066
149 T A 0.0000
150 F A 0.0000
151 M A -0.9839
152 K A -1.1909
153 L A 0.0000
154 L A 0.0000
155 L A -0.1143
156 L A 0.0000
157 L A 0.0000
158 G A 0.0000
159 R A -2.4132
160 S A -1.7503
161 G A -1.5857
162 Q A -1.2885
163 P A -1.1967
164 S A -0.7307
165 R A -0.9623
166 A A 0.0000
167 R A -0.8704
168 Y A 0.2081
169 L A 0.0000
170 F A 0.0000
171 D A -1.1181
172 E A -1.1222
173 M A 0.0000
174 L A -0.9660
175 Q A -2.0395
176 Q A -2.1647
177 G A -1.4935
178 C A -1.6461
179 Q A -1.2691
180 P A -0.7417
181 T A -0.8861
182 P A -0.8606
183 E A -1.8096
184 L A 0.0000
185 Y A 0.0000
186 T A -0.3976
187 A A 0.0000
188 L A 0.0000
189 I A 0.0000
190 A A 0.0000
191 A A 0.0000
192 Y A 0.0000
193 C A -1.5149
194 R A -2.7300
195 N A -1.6579
196 G A -1.3917
197 L A -0.6672
198 L A -1.2194
199 D A -2.3311
200 D A -2.0551
201 A A 0.0000
202 F A -1.5747
203 R A -2.9705
204 L A 0.0000
205 L A 0.0000
206 A A -1.7987
207 D A -2.5020
208 M A 0.0000
209 K A -1.6988
210 A A -0.8571
211 S A -0.3960
212 P A 0.3187
213 V A 1.2122
214 C A 0.0000
215 Q A -1.1363
216 P A 0.0000
217 D A -0.5981
218 V A 0.7905
219 Y A 1.0983
220 T A 0.0000
221 Y A 0.0000
222 S A 0.0000
223 T A -0.1589
224 I A 0.0000
225 I A 0.0000
226 K A -1.8555
227 A A -1.7222
228 C A 0.0000
229 V A 0.0000
230 D A -2.7863
231 A A -1.5147
232 S A -1.8741
233 R A -2.3916
234 F A 0.0000
235 D A -2.5604
236 I A -1.6289
237 V A 0.0000
238 D A -2.6849
239 A A -1.6558
240 M A -1.3066
241 Y A -1.5689
242 K A -2.7976
243 D A -2.3112
244 M A 0.0000
245 A A -2.0027
246 D A -3.1608
247 R A -3.1936
248 S A -1.7401
249 I A -0.9268
250 A A -0.1743
251 P A 0.3188
252 N A 0.1383
253 T A 0.0844
254 V A 1.4470
255 T A 0.0000
256 Q A 0.0000
257 N A 0.0000
258 I A 0.0308
259 V A 0.0000
260 L A 0.0000
261 S A -0.7483
262 G A 0.0000
263 Y A 0.0000
264 G A 0.0000
265 R A -2.3378
266 A A -1.4481
267 G A -1.5529
268 R A -1.9984
269 L A -1.7419
270 D A -2.7405
271 D A -2.1406
272 M A 0.0000
273 E A -2.2555
274 K A -2.4791
275 V A -1.3127
276 L A 0.0000
277 S A -1.3246
278 A A -1.3088
279 M A 0.0000
280 L A 0.0000
281 D A -2.0458
282 S A -1.2851
283 T A -0.8412
284 T A -0.7530
285 S A 0.0000
286 K A -1.8209
287 P A 0.0000
288 D A -0.6285
289 V A -0.3037
290 W A 0.5883
291 T A 0.0000
292 M A 0.0000
293 N A -0.2315
294 I A 0.4811
295 I A 0.0000
296 L A 0.0000
297 S A -0.3906
298 L A -0.9166
299 F A 0.0000
300 G A 0.0000
301 N A -2.1566
302 R A -2.0053
303 G A 0.0000
304 Q A -1.9815
305 I A 0.0000
306 E A -2.6164
307 S A -2.0215
308 M A 0.0000
309 E A -2.1594
310 K A -3.1448
311 W A 0.0000
312 Y A 0.0000
313 E A -2.9970
314 K A -2.1156
315 F A 0.0000
316 R A -1.8579
317 G A -1.2045
318 Y A -0.3520
319 G A -1.0006
320 I A -1.2664
321 E A -2.2294
322 P A 0.0000
323 E A -2.4469
324 T A -1.6073
325 R A -2.1749
326 T A 0.0000
327 L A 0.0000
328 N A 0.0000
329 I A -0.4478
330 L A 0.0000
331 I A 0.0000
332 G A -1.2657
333 A A 0.0000
334 Y A 0.0000
335 G A 0.0000
336 K A -3.3292
337 K A -2.9362
338 R A -3.1063
339 M A -1.7073
340 Y A -1.3560
341 D A -1.9205
342 K A -1.0010
343 M A 0.0000
344 S A -1.0773
345 A A -1.0630
346 V A 0.0000
347 M A -1.6185
348 E A -2.6802
349 Y A 0.0000
350 M A 0.0000
351 R A -2.8199
352 K A -2.3930
353 L A -0.6366
354 A A -0.6652
355 F A -0.4624
356 P A -0.3798
357 W A -0.5670
358 T A -0.4262
359 T A -0.6791
360 A A -0.5594
361 T A 0.0000
362 F A 0.0000
363 N A 0.0000
364 N A -1.0809
365 V A 0.0000
366 I A 0.0000
367 E A -2.3058
368 A A 0.0000
369 F A -1.7716
370 A A 0.0000
371 D A -3.1026
372 A A -1.8902
373 G A -1.6573
374 D A -1.6693
375 A A -1.7384
376 K A -2.4385
377 N A -1.9458
378 M A 0.0000
379 E A -2.0370
380 H A -2.3422
381 T A 0.0000
382 F A 0.0000
383 N A -2.6414
384 Q A -2.2957
385 M A 0.0000
386 R A -2.8138
387 A A -1.9821
388 E A -2.7373
389 G A -2.0895
390 M A -1.8935
391 K A -2.3710
392 P A 0.0000
393 D A -1.6981
394 T A -1.2909
395 K A -1.7596
396 T A 0.0000
397 F A 0.0000
398 C A 0.0000
399 C A 0.0000
400 L A 0.0000
401 I A 0.0000
402 N A -1.2733
403 G A 0.0000
404 F A 0.0000
405 G A -0.9704
406 N A -1.6560
407 A A -1.0469
408 G A -0.8859
409 L A -0.1457
410 F A -0.5137
411 H A -0.8133
412 K A -0.7559
413 V A 0.0000
414 V A 0.0429
415 G A -0.6177
416 M A -0.8301
417 V A 0.0000
418 K A -2.3464
419 L A -1.5990
420 A A 0.0000
421 E A -3.1803
422 R A -2.9671
423 L A -1.7862
424 G A -1.5892
425 V A 0.0000
426 P A -1.1142
427 M A -0.7702
428 D A -0.6761
429 T A -0.1961
430 T A -0.6660
431 F A 0.0000
432 H A 0.0000
433 N A 0.0000
434 A A 0.0000
435 V A 0.0000
436 L A 0.0000
437 M A -0.2038
438 A A 0.0000 mutated: TA438A
439 C A 0.0000
440 V A -1.1900
441 K A -2.0197
442 A A -1.6524
443 E A -2.6607
444 D A -1.3570
445 L A -0.8853
446 M A -0.1286
447 E A -0.9236
448 M A 0.0000
449 E A -0.8851
450 R A -1.7189
451 V A 0.0000
452 F A 0.0000
453 M A -0.5662
454 R A -1.0780
455 M A 0.0000
456 K A -0.5455
457 Q A -1.0992
458 I A 0.3449
459 Q A -0.5752
460 C A 0.1755
461 I A 1.4541
462 P A 0.2107
463 D A -0.2335
464 A A -0.3173
465 T A -0.2607
466 T A 0.0000
467 Y A 0.0000
468 S A -0.1683
469 I A 0.0000
470 L A 0.0000
471 V A 0.0000
472 G A -1.1088
473 A A 0.0000
474 Y A 0.0000
475 R A -2.5896
476 K A -3.3813
477 E A -3.3381
478 G A -2.4712
479 M A -1.7947
480 T A -1.4118
481 D A -1.4597
482 K A -0.9056
483 I A 0.0000
484 Y A 0.6247
485 V A 0.7233
486 L A 0.0000
487 Q A -0.5761
488 Q A -1.2303
489 E A -1.4166
490 N A -1.2016
491 P A -0.8089
492 T A -0.4873
493 L A -0.2592
494 V A 0.0000
495 P A -0.8037
496 T A -0.7650
497 D A -1.5876
498 L A -0.4106
499 V A -0.4196
500 H A -0.5134
501 V A 0.9506
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018