Project name: TUBB6

Status: done

Started: 2025-04-01 02:06:50
Chain sequence(s) A: MREIVHIQAGQCGNQIGTKFWEVISDEHGIDPAGGYVGDSALQLERINVYYNESSSQKYVPRAALVDLEPGTMDSVRSGPFGQLFRPDNFIFGQTGAGNNWAKGHYTEGAELVDAVLDVVRKECEHCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEFPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTSLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDARNMMAACDPRHGRYLTVATVFRGPMSMKEVDEQMLAIQSKNSSYFVEWIPNNVKVAVCDIPPRGLKMASTFIGNSTAIQELFKRISEQFSAMFRRKAFLHWFTGEGMDEMEFTEAESNMNDLVSEYQQYQDATANDGEEAFEDEEEEIDG
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
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]       CABS:     Running CABS flex simulation                                                (00:08:55)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:55:13)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:55:17)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:55:20)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:55:24)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:55:28)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:55:31)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:55:35)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:55:39)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:55:42)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:55:46)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:55:50)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:55:54)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:55:57)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:56:11)
[INFO]       Main:     Simulation completed successfully.                                          (01:56:14)
Show buried residues

Minimal score value
-4.4658
Maximal score value
1.5585
Average score
-0.7552
Total score value
-336.8256

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 0.1989
2 R A -0.7865
3 E A 0.0000
4 I A 0.0000
5 V A 0.0000
6 H A 0.0000
7 I A 0.0000
8 Q A 0.0000
9 A A 0.0000
10 G A 0.0000
11 Q A -0.3384
12 C A 0.0000
13 G A 0.0000
14 N A 0.0000
15 Q A -0.5079
16 I A 0.0000
17 G A 0.0000
18 T A -0.7699
19 K A -0.8752
20 F A 0.0000
21 W A 0.0000
22 E A -1.6090
23 V A -1.3381
24 I A 0.0000
25 S A 0.0000
26 D A -2.7989
27 E A 0.0000
28 H A -1.6228
29 G A -2.0930
30 I A 0.0000
31 D A -2.5715
32 P A -1.5441
33 A A -0.9422
34 G A -1.1282
35 G A -1.4794
36 Y A 0.0000
37 V A -1.3667
38 G A -1.8503
39 D A -1.8171
40 S A -0.7280
41 A A -0.0884
42 L A 0.7786
43 Q A -0.2694
44 L A 0.0000
45 E A -0.7721
46 R A 0.0000
47 I A 0.0000
48 N A -0.8217
49 V A 0.0000
50 Y A 0.0000
51 Y A -0.2935
52 N A -0.9591
53 E A -1.4097
54 S A -1.1842
55 S A -1.0780
56 S A -1.1897
57 Q A -1.7039
58 K A -1.3622
59 Y A 0.0000
60 V A 0.0000
61 P A 0.0000
62 R A 0.0000
63 A A 0.0000
64 A A 0.0000
65 L A 0.0000
66 V A 0.0000
67 D A 0.0000
68 L A 0.0000
69 E A -0.7637
70 P A -0.6807
71 G A -1.3251
72 T A 0.0000
73 M A 0.0000
74 D A -2.7125
75 S A -1.9356
76 V A 0.0000
77 R A -2.4286
78 S A -1.5852
79 G A -1.3121
80 P A -1.3980
81 F A 0.0000
82 G A 0.0000
83 Q A -1.4225
84 L A -0.8029
85 F A 0.0000
86 R A -0.9545
87 P A -0.9790
88 D A -1.3387
89 N A 0.0000
90 F A -0.0591
91 I A 0.8808
92 F A 1.5585
93 G A 0.2268
94 Q A 0.0000
95 T A -0.2742
96 G A -0.3577
97 A A -0.7750
98 G A -0.8220
99 N A 0.0000
100 N A -0.6510
101 W A 0.0000
102 A A 0.0000
103 K A -1.1727
104 G A 0.0000
105 H A -0.5143
106 Y A -0.6005
107 T A -0.9405
108 E A -1.3754
109 G A 0.0000
110 A A -1.5217
111 E A -2.2322
112 L A 0.0000
113 V A 0.0000
114 D A -2.6207
115 A A -1.2468
116 V A 0.0000
117 L A 0.0000
118 D A -2.0880
119 V A 0.0000
120 V A 0.0000
121 R A -2.0451
122 K A -1.9856
123 E A 0.0000
124 C A -1.5560
125 E A -2.6104
126 H A -2.0534
127 C A -1.4769
128 D A -1.6069
129 C A -0.6099
130 L A -0.6557
131 Q A -1.2203
132 G A 0.0000
133 F A 0.0000
134 Q A 0.0000
135 L A 0.0000
136 T A 0.0000
137 H A 0.0000
138 S A 0.0000
139 L A 0.0000
140 G A 0.0000
141 G A -0.6084
142 G A 0.0000
143 T A -0.4334
144 G A 0.0000
145 S A 0.0000
146 G A 0.0000
147 M A 0.0000
148 G A 0.0000
149 T A 0.0000
150 L A 0.0000
151 L A 0.0000
152 I A 0.0000
153 S A 0.0000
154 K A -2.0172
155 I A 0.0000
156 R A -2.5781
157 E A -3.1040
158 E A -2.9629
159 F A -2.0583
160 P A -1.9646
161 D A -2.3411
162 R A -1.9114
163 I A 0.0000
164 M A 0.0000
165 N A 0.0000
166 T A 0.0000
167 F A 0.0000
168 S A 0.0000
169 V A 0.0000
170 M A 0.0000
171 P A 0.0000
172 S A -0.8711
173 P A 0.0000
174 K A -1.1141
175 V A 0.2166
176 S A -0.7090
177 D A -1.7588
178 T A -0.6787
179 V A 0.5452
180 V A 0.0000
181 E A -0.4692
182 P A 0.0000
183 Y A 0.0000
184 N A 0.0000
185 A A 0.0000
186 T A 0.0000
187 L A 0.0000
188 S A 0.0000
189 V A 0.0000
190 H A -0.9195
191 Q A 0.0000
192 L A 0.0000
193 V A 0.0000
194 E A -0.8278
195 N A 0.0000
196 T A -0.7191
197 D A -0.8005
198 E A 0.0000
199 T A 0.0000
200 Y A 0.0000
201 C A 0.0000
202 I A 0.0000
203 D A 0.0000
204 N A -1.2783
205 E A -2.0168
206 A A -1.4378
207 L A 0.0000
208 Y A -0.3689
209 D A -1.6294
210 I A 0.0000
211 C A 0.0000
212 F A 0.6743
213 R A -1.2102
214 T A -0.1420
215 L A 0.7131
216 K A -0.6225
217 L A 0.5028
218 T A 0.1508
219 T A -0.0175
220 P A -0.1450
221 T A 0.0000
222 Y A 0.0000
223 G A -1.0465
224 D A -1.1686
225 L A 0.0000
226 N A 0.0000
227 H A -1.1684
228 L A 0.0000
229 V A 0.0000
230 S A 0.0000
231 A A -0.3449
232 T A 0.0000
233 M A 0.0000
234 S A 0.0000
235 G A 0.0000
236 V A 0.2201
237 T A 0.0000
238 T A 0.0000
239 S A 0.0000
240 L A 0.0000
241 R A 0.0000
242 F A -0.3797
243 P A -0.5401
244 G A -0.8371
245 Q A -0.7406
246 L A -0.6998
247 N A -1.3866
248 A A -1.0639
249 D A 0.0000
250 L A 0.0000
251 R A -1.7660
252 K A -1.3162
253 L A -0.5097
254 A A 0.0000
255 V A 0.8619
256 N A -0.2091
257 M A 0.0000
258 V A 0.0000
259 P A 0.0383
260 F A 0.0000
261 P A -0.8284
262 R A -1.5261
263 L A 0.0000
264 H A 0.0000
265 F A 0.0000
266 F A 0.0000
267 M A 0.0000
268 P A 0.0000
269 G A 0.0000
270 F A 0.0000
271 A A 0.0000
272 P A -0.3750
273 L A 0.0000
274 T A -0.2759
275 S A -0.6098
276 R A -1.1381
277 G A -1.2892
278 S A -1.1649
279 Q A 0.0000
280 Q A -2.0735
281 Y A 0.0000
282 R A -2.1789
283 A A -0.7995
284 L A -0.7185
285 T A -0.9788
286 V A 0.0000
287 P A -1.4651
288 E A -1.9606
289 L A 0.0000
290 T A 0.0000
291 Q A -2.2457
292 Q A -1.9026
293 M A 0.0000
294 F A 0.0000
295 D A -2.1983
296 A A -2.0999
297 R A -2.7551
298 N A 0.0000
299 M A 0.0000
300 M A 0.0000
301 A A 0.0000
302 A A -1.5393
303 C A 0.0000
304 D A -2.0282
305 P A 0.0000
306 R A -2.6153
307 H A -2.2042
308 G A -1.8746
309 R A -1.5441
310 Y A 0.0000
311 L A 0.0000
312 T A 0.0000
313 V A 0.0000
314 A A 0.0000
315 T A 0.0000
316 V A 0.0000
317 F A 0.0000
318 R A 0.0000
319 G A -0.7203
320 P A -0.2956
321 M A 0.1830
322 S A -0.3266
323 M A 0.0000
324 K A -2.6501
325 E A -2.5950
326 V A 0.0000
327 D A -1.9767
328 E A -2.8441
329 Q A -2.1762
330 M A 0.0000
331 L A -0.4329
332 A A -1.0180
333 I A 0.0000
334 Q A 0.0000
335 S A -1.0358
336 K A -1.9522
337 N A -1.4592
338 S A -1.3486
339 S A -1.4361
340 Y A 0.0000
341 F A -1.0822
342 V A -1.4944
343 E A -2.1180
344 W A 0.0000
345 I A -0.6408
346 P A -0.8748
347 N A -1.5058
348 N A -0.6292
349 V A 0.0640
350 K A -0.3842
351 V A 0.4586
352 A A 0.3577
353 V A 0.6999
354 C A 0.0000
355 D A -1.3285
356 I A 0.0000
357 P A -1.5649
358 P A -1.8671
359 R A -2.5395
360 G A -1.7006
361 L A -1.4249
362 K A -1.6998
363 M A 0.0000
364 A A 0.0000
365 S A 0.0000
366 T A 0.0000
367 F A 0.0000
368 I A 0.0000
369 G A 0.0000
370 N A 0.0000
371 S A 0.0000
372 T A 0.0000
373 A A 0.0000
374 I A 0.0000
375 Q A -1.6667
376 E A -2.6177
377 L A 0.0000
378 F A 0.0000
379 K A -2.5267
380 R A -2.3155
381 I A 0.0000
382 S A -2.1147
383 E A -2.8500
384 Q A -2.1343
385 F A 0.0000
386 S A -1.2649
387 A A -1.4397
388 M A 0.0000
389 F A -0.4311
390 R A -2.0460
391 R A -2.4041
392 K A -1.3449
393 A A -0.5198
394 F A 0.0000
395 L A -0.7312
396 H A -1.3067
397 W A -0.3037
398 F A 0.0000
399 T A -1.5446
400 G A -1.6793
401 E A -2.3007
402 G A -1.6328
403 M A -1.4297
404 D A -2.2761
405 E A -2.1602
406 M A -0.9281
407 E A -1.7663
408 F A 0.0000
409 T A -1.4743
410 E A -1.7888
411 A A 0.0000
412 E A -2.2354
413 S A -2.0340
414 N A -2.2379
415 M A 0.0000
416 N A -2.8340
417 D A -3.0470
418 L A 0.0000
419 V A -1.9337
420 S A -1.9588
421 E A -2.0064
422 Y A 0.0000
423 Q A -2.4206
424 Q A -2.4113
425 Y A 0.0000
426 Q A -2.2905
427 D A -2.6245
428 A A 0.0000
429 T A -1.7791
430 A A -2.1145
431 N A -2.6240
432 D A -2.9616
433 G A 0.0000
434 E A -3.3217
435 E A -4.1446
436 A A 0.0000
437 F A -2.6697
438 E A -4.2958
439 D A -4.3045
440 E A 0.0000
441 E A -4.0131
442 E A -4.4658
443 E A -3.4744
444 I A -1.4078
445 D A -2.8932
446 G A -2.2383
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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, -0.7552 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_10 -0.7552 View CSV PDB
model_0 -0.7622 View CSV PDB
model_3 -0.7797 View CSV PDB
input -0.7982 View CSV PDB
CABS_average -0.8219 View CSV PDB
model_8 -0.8253 View CSV PDB
model_5 -0.8255 View CSV PDB
model_1 -0.8271 View CSV PDB
model_2 -0.8316 View CSV PDB
model_11 -0.8392 View CSV PDB
model_4 -0.8457 View CSV PDB
model_6 -0.8469 View CSV PDB
model_7 -0.8507 View CSV PDB
model_9 -0.8732 View CSV PDB