Project name: mj_TUBA_310 [mutate: GS310A]

Status: done

Started: 2026-07-15 03:02:50
Chain sequence(s) A: MRECISVHVGQAGVQMGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFTTFFCETGAGKHVPRAVFVDLEPTVIDEIRNGPYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDPVLDRIRKLSDQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIAAIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGIDSYEDEDEGEE
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Mutated residues GS310A
Energy difference between WT (input) and mutated protein (by FoldX) 9.9342 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]                                                (00:00:01)
[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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:04:58)
[INFO]       CABS:     Running CABS flex simulation                                                (00:05:06)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:11:42)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:11:44)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:11:46)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:11:48)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:11:50)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:11:52)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:11:55)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:11:57)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:11:59)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:12:01)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:12:03)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:12:05)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:12:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:12:14)
[INFO]       Main:     Simulation completed successfully.                                          (01:12:17)
Show buried residues

Minimal score value
-4.3657
Maximal score value
1.2782
Average score
-0.6478
Total score value
-290.2258

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.3306
2 R A -0.1909
3 E A 0.0000
4 C A 0.0000
5 I A 0.0000
6 S A 0.0000
7 V A 0.0000
8 H A 0.0000
9 V A 0.0000
10 G A 0.0000
11 Q A -1.5639
12 A A -0.5748
13 G A 0.0000
14 V A 0.0000
15 Q A -0.8147
16 M A 0.0000
17 G A 0.0000
18 N A 0.0000
19 A A 0.0000
20 C A -0.0673
21 W A 0.0000
22 E A -0.3834
23 L A 0.0000
24 Y A 0.0000
25 C A 0.0000
26 L A 0.5832
27 E A -0.0838
28 H A -0.0108
29 G A 0.4081
30 I A 1.1857
31 Q A -0.1168
32 P A -1.0048
33 D A -2.2743
34 G A -1.7893
35 Q A -1.7894
36 M A -1.2334
37 P A -0.9950
38 S A -0.9002
39 D A -1.1396
40 K A -1.5243
41 T A -0.1672
42 I A 1.2782
43 G A 0.0391
44 G A 0.0018
45 G A -0.5867
46 D A -0.3388
47 D A -0.8637
48 S A -0.2573
49 F A 0.0000
50 T A 0.0000
51 T A 0.0000
52 F A 0.0000
53 F A 0.0000
54 C A 0.0000
55 E A 0.0000
56 T A -1.2379
57 G A -0.9638
58 A A -1.0644
59 G A 0.0000
60 K A -1.6937
61 H A 0.0000
62 V A 0.0000
63 P A 0.0000
64 R A 0.0000
65 A A 0.0000
66 V A 0.0000
67 F A 0.0000
68 V A 0.0000
69 D A 0.0000
70 L A 0.0000
71 E A -2.8359
72 P A 0.0000
73 T A -2.2143
74 V A 0.0000
75 I A 0.0000
76 D A -3.8112
77 E A -3.6828
78 I A 0.0000
79 R A -3.8206
80 N A -3.3231
81 G A -2.5024
82 P A -1.8633
83 Y A -2.1686
84 R A -1.8237
85 Q A -1.0685
86 L A 0.0000
87 F A 0.0000
88 H A -1.3361
89 P A -1.4769
90 E A -1.8443
91 Q A 0.0000
92 L A -0.8158
93 I A -0.4380
94 T A -1.0935
95 G A -2.1758
96 K A -3.3824
97 E A -3.2198
98 D A -2.4397
99 A A -1.4984
100 A A -1.6687
101 N A -1.3903
102 N A 0.0000
103 Y A 0.0000
104 A A 0.0000
105 R A -1.2045
106 G A 0.0000
107 H A -0.4948
108 Y A -0.1372
109 T A -0.7515
110 I A -1.1284
111 G A 0.0000
112 K A -2.0615
113 E A -2.4938
114 I A 0.0000
115 I A 0.0000
116 D A -2.5795
117 P A -2.0230
118 V A 0.0000
119 L A -2.1025
120 D A -3.1179
121 R A 0.0000
122 I A 0.0000
123 R A -3.7536
124 K A -3.3397
125 L A 0.0000
126 S A 0.0000
127 D A -2.8686
128 Q A -2.0619
129 C A -1.4357
130 T A -1.2624
131 G A -0.8482
132 L A -0.5841
133 Q A -1.0769
134 G A 0.0000
135 F A 0.0000
136 L A 0.0000
137 V A 0.0000
138 F A 0.0000
139 H A 0.0000
140 S A 0.0000
141 F A 0.0000
142 G A 0.0000
143 G A -0.7670
144 G A 0.0000
145 T A 0.0000
146 G A 0.0000
147 S A 0.0000
148 G A 0.0000
149 F A 0.0000
150 T A 0.0000
151 S A 0.0000
152 L A -0.7805
153 L A 0.0000
154 M A 0.0000
155 E A -2.0210
156 R A -1.3463
157 L A 0.0000
158 S A -0.9973
159 V A 0.3572
160 D A -0.6940
161 Y A -0.2517
162 G A -1.0307
163 K A -2.2329
164 K A -1.7489
165 S A 0.0000
166 K A 0.0000
167 L A 0.0000
168 E A 0.0000
169 F A 0.0000
170 S A 0.0000
171 I A 0.0000
172 Y A 0.0000
173 P A -0.5753
174 A A 0.0000
175 P A 0.0000
176 Q A -1.4853
177 V A 0.0000
178 S A -0.5410
179 T A -0.2512
180 A A 0.0280
181 V A 0.5177
182 V A 0.0000
183 E A -0.3511
184 P A 0.0000
185 Y A 0.0000
186 N A 0.0000
187 S A 0.0000
188 I A 0.0000
189 L A 0.0000
190 T A 0.0000
191 T A 0.0000
192 H A -1.1675
193 T A -0.6310
194 T A 0.0000
195 L A 0.0000
196 E A -1.6716
197 H A -1.4120
198 S A -0.7648
199 D A 0.0000
200 C A 0.0000
201 A A 0.0000
202 F A 0.0000
203 M A 0.0000
204 V A 0.0000
205 D A 0.0000
206 N A -0.7368
207 E A -1.5406
208 A A 0.0000
209 I A 0.0000
210 Y A -0.7661
211 D A -1.7633
212 I A 0.0000
213 C A 0.0000
214 R A -2.5347
215 R A -2.3195
216 N A 0.0000
217 L A 0.0000
218 D A -1.5724
219 I A -0.0148
220 E A -1.4718
221 R A -1.3994
222 P A 0.0000
223 T A 0.1040
224 Y A 1.1102
225 T A 0.3021
226 N A 0.0000
227 L A 0.0000
228 N A 0.0000
229 R A 0.0454
230 L A 0.0000
231 I A 0.0000
232 S A 0.0000
233 Q A 0.0000
234 I A 0.0000
235 V A 0.2070
236 S A 0.0000
237 S A 0.0000
238 I A 0.0000
239 T A 0.0000
240 A A 0.0000
241 S A 0.0000
242 L A 0.0000
243 R A 0.0000
244 F A 0.2657
245 D A -0.5284
246 G A -0.3926
247 A A 0.3933
248 L A -0.0992
249 N A -1.4672
250 V A 0.0000
251 D A -1.2211
252 L A 0.0000
253 T A -1.1854
254 E A -1.7693
255 F A 0.0000
256 Q A -0.7713
257 T A -0.6269
258 N A -0.6967
259 L A 0.0000
260 V A 0.0000
261 P A 0.1177
262 Y A 0.6751
263 P A -0.4805
264 R A -1.7849
265 I A 0.0000
266 H A 0.0000
267 F A 0.0000
268 P A 0.0000
269 L A 0.0000
270 A A 0.0000
271 T A 0.0000
272 Y A 0.0000
273 A A 0.0000
274 P A 0.0000
275 V A 0.0000
276 I A 0.0000
277 S A 0.0000
278 A A -1.9814
279 E A -2.5890
280 K A -2.7124
281 A A 0.0000
282 Y A 0.0000
283 H A 0.0000
284 E A -2.9272
285 Q A -1.8547
286 L A -1.7014
287 S A -1.2803
288 V A -0.8684
289 A A -0.9672
290 E A -1.5916
291 I A 0.0000
292 T A 0.0000
293 N A -1.6318
294 A A -1.0351
295 C A 0.0000
296 F A 0.0000
297 E A -1.2404
298 P A 0.0000
299 A A -0.5200
300 N A 0.0000
301 Q A 0.0000
302 M A 0.0000
303 V A 0.0000
304 K A -0.8560
305 C A -0.6696
306 D A -1.2015
307 P A -1.3700
308 R A -1.4052
309 H A -1.0553
310 S A 0.0000 mutated: GS310A
311 K A 0.0000
312 Y A 0.0000
313 M A 0.0000
314 A A 0.0000
315 C A 0.0000
316 C A 0.0000
317 L A 0.0000
318 L A 0.0000
319 Y A 0.0000
320 R A -1.0839
321 G A 0.0000
322 D A -1.6841
323 V A -0.2339
324 V A 0.7733
325 P A -0.4405
326 K A -1.6491
327 D A -1.3712
328 V A 0.0000
329 N A -1.0677
330 A A -0.8332
331 A A 0.0000
332 I A -0.4774
333 A A -0.5381
334 A A -0.8362
335 I A 0.0000
336 K A -2.2678
337 T A -2.4612
338 K A -3.1052
339 R A 0.0000
340 S A 0.0000
341 I A 0.0000
342 Q A 0.0000
343 F A 0.0000
344 V A 0.0000
345 D A -0.6079
346 W A -0.0459
347 C A -0.0784
348 P A -0.4931
349 T A -0.1664
350 G A 0.0679
351 F A 0.5231
352 K A -0.5064
353 V A -0.0669
354 G A 0.0000
355 I A 0.0000
356 N A 0.0000
357 Y A -0.7952
358 Q A -1.7354
359 P A 0.0000
360 P A -0.4594
361 T A 0.0000
362 V A 1.0471
363 V A 0.0000
364 P A -0.1384
365 G A -0.6299
366 G A -1.4590
367 D A -1.9217
368 L A -0.6830
369 A A 0.0718
370 K A 0.0000
371 V A -0.6690
372 Q A -2.0427
373 R A -2.3759
374 A A 0.0000
375 V A 0.0000
376 C A 0.0000
377 M A 0.0000
378 L A 0.0000
379 S A 0.0000
380 N A 0.0000
381 T A 0.0000
382 T A 0.0000
383 A A 0.0000
384 I A 0.0000
385 A A 0.0000
386 E A -1.2965
387 A A 0.0000
388 W A 0.0000
389 A A -1.1296
390 R A -1.3749
391 L A 0.0000
392 D A -1.2749
393 H A -1.3336
394 K A -0.8427
395 F A 0.0000
396 D A -1.2129
397 L A -0.1724
398 M A 0.0000
399 Y A -0.7675
400 A A -0.8746
401 K A -2.0768
402 R A -2.0516
403 A A -0.7754
404 F A 0.2762
405 V A 0.0000
406 H A -1.1747
407 W A 0.5781
408 Y A 0.0000
409 V A -0.8598
410 G A -0.7825
411 E A -0.7613
412 G A -0.9869
413 M A 0.0000
414 E A -3.1783
415 E A -3.2692
416 G A -2.6873
417 E A -2.6811
418 F A 0.0000
419 S A -2.7455
420 E A -3.3907
421 A A 0.0000
422 R A -2.3789
423 E A -2.8149
424 D A 0.0000
425 M A 0.0000
426 A A -1.6903
427 A A -1.5793
428 L A 0.0000
429 E A -2.3275
430 K A -2.8870
431 D A -2.2624
432 Y A 0.0000
433 E A -2.5261
434 E A -2.4123
435 V A 0.0000
436 G A 0.0000
437 I A 0.6865
438 D A 0.1022
439 S A 0.3321
440 Y A -0.0726
441 E A -1.5804
442 D A -3.1221
443 E A -3.6749
444 D A -4.3657
445 E A -4.1392
446 G A -2.8157
447 E A -2.6630
448 E A -2.5246
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.6478 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
model_4 -0.6478 View CSV PDB
model_2 -0.6611 View CSV PDB
model_5 -0.6907 View CSV PDB
model_8 -0.711 View CSV PDB
model_6 -0.7146 View CSV PDB
model_0 -0.7254 View CSV PDB
model_9 -0.7256 View CSV PDB
CABS_average -0.729 View CSV PDB
model_7 -0.7328 View CSV PDB
model_11 -0.7634 View CSV PDB
model_1 -0.7821 View CSV PDB
model_3 -0.7869 View CSV PDB
input -0.8033 View CSV PDB
model_10 -0.8063 View CSV PDB