Project name: a71deecd35f894

Status: done

Started: 2025-03-19 03:27:59
Chain sequence(s) A: MASTHQSSTEPSSTGKSEETKKDASQGSGQDSKNVTVTKGTGSSATSAAIVKTGGSQGKDSSTTAGSSSTQGQKFSTTPTDPKTFSSDQKEKSKSPAKEVPSGGDSKSQGDTKSQSDAKSSGQSQGQSKDSGKSSSDSSKSHSVIGAVKDVVAGAKDVAGKAVEDAPSIMHTAVDAVKNAATTVKDVASSAASTVAEKVVDAYHSVVGDKTDDKKEGEHSGDKKDDSKAGSGSGQGGDNKKSEGETSGQAESSSGNEGAAPAKGRGRGRPPAAAKGVAKGAAKGAAASKGAKSGAESSKGGEQSSGDIEMADASSKGGSDQRDSAATVGEGGASGSEGGAKKGRGRGAGKKADAGDTSAEPPRRSSRLTSSGTGAGSAPAAAKGGAKRAASSSSTPSNAKKQATGGAGKAAATKATAAKSAASKAPQNGAGAKKKGGKAGGRKRK
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]                                                (00:00:00)
[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 minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:52)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:09:18)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:09:20)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:09:22)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:09:24)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:09:26)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:09:28)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:09:29)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:09:31)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:09:33)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:09:35)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:09:37)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:09:39)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:09:40)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:09:48)
[INFO]       Main:     Simulation completed successfully.                                          (01:09:50)
Show buried residues

Minimal score value
-4.0058
Maximal score value
1.9518
Average score
-1.1099
Total score value
-493.8836

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 -0.2303
2 A A -0.3215
3 S A -0.6236
4 T A -0.8075
5 H A -1.3453
6 Q A 0.0000
7 S A -0.7370
8 S A -0.6358
9 T A -0.3192
10 E A 0.0000
11 P A -0.6931
12 S A -1.3485
13 S A -1.7013
14 T A -1.7149
15 G A -1.3338
16 K A -1.6304
17 S A -1.1033
18 E A -1.7082
19 E A -2.7959
20 T A -2.3860
21 K A -3.1957
22 K A -3.0041
23 D A 0.0000
24 A A -1.7092
25 S A -1.2907
26 Q A 0.0000
27 G A -0.8069
28 S A -0.8674
29 G A -1.7730
30 Q A -2.4105
31 D A 0.0000
32 S A -2.9905
33 K A -2.8182
34 N A -2.0711
35 V A 0.0000
36 T A 0.0000
37 V A 0.2932
38 T A -0.2695
39 K A -0.6107
40 G A -0.7994
41 T A -0.7011
42 G A -0.5563
43 S A -0.5109
44 S A -0.5813
45 A A -0.5220
46 T A -0.5075
47 S A -0.1820
48 A A 0.3616
49 A A 0.9151
50 I A 1.9518
51 V A 0.7972
52 K A -0.2049
53 T A 0.0000
54 G A 0.0000
55 G A 0.0000
56 S A -1.2651
57 Q A -1.5475
58 G A -1.8802
59 K A -2.3166
60 D A 0.0000
61 S A -1.0510
62 S A 0.0000
63 T A -0.2927
64 T A 0.0000
65 A A -0.1423
66 G A 0.0000
67 S A -1.0346
68 S A 0.0000
69 S A -1.7972
70 T A -1.7409
71 Q A -1.9364
72 G A -1.7569
73 Q A -2.1052
74 K A -2.6721
75 F A 0.0000
76 S A 0.0000
77 T A -0.3506
78 T A -0.5896
79 P A -0.8336
80 T A -1.2032
81 D A -2.1840
82 P A 0.0000
83 K A -1.2421
84 T A -0.4982
85 F A 0.0000
86 S A -0.1158
87 S A 0.0000
88 D A -0.7918
89 Q A 0.0000
90 K A -1.5837
91 E A 0.0000
92 K A 0.0000
93 S A -0.7608
94 K A -0.8706
95 S A 0.0000
96 P A -1.4231
97 A A -1.5664
98 K A -2.9088
99 E A -2.9322
100 V A 0.0000
101 P A -1.9177
102 S A -2.5057
103 G A -2.4169
104 G A -2.3836
105 D A -3.1363
106 S A -2.5177
107 K A -2.9707
108 S A -2.3557
109 Q A -2.4387
110 G A -1.7638
111 D A -2.0284
112 T A -1.8251
113 K A -2.8142
114 S A -1.7989
115 Q A 0.0000
116 S A -0.8736
117 D A -0.7152
118 A A -0.3962
119 K A -0.5510
120 S A -0.7754
121 S A -0.6445
122 G A 0.0000
123 Q A -0.7074
124 S A 0.0000
125 Q A -0.7836
126 G A -1.1183
127 Q A -1.8730
128 S A -1.7870
129 K A -2.3961
130 D A -2.8447
131 S A -1.8017
132 G A -1.5497
133 K A -1.6415
134 S A -0.9584
135 S A -0.7964
136 S A -0.7818
137 D A -1.4447
138 S A -1.2376
139 S A -1.5796
140 K A -2.1373
141 S A 0.0000
142 H A -1.7522
143 S A -1.2304
144 V A 0.0000
145 I A 0.0000
146 G A -0.9924
147 A A -0.6423
148 V A 0.0000
149 K A -1.3151
150 D A -1.6336
151 V A -0.2857
152 V A 0.0000
153 A A 0.0000
154 G A -1.6268
155 A A -0.9617
156 K A -1.1456
157 D A -1.8792
158 V A 0.0000
159 A A 0.0000
160 G A -1.1035
161 K A -1.6396
162 A A 0.0000
163 V A 0.2598
164 E A -1.9182
165 D A -1.5249
166 A A -0.4791
167 P A 0.0523
168 S A 0.3395
169 I A 0.8245
170 M A 1.2786
171 H A 0.1852
172 T A 0.0000
173 A A 0.0000
174 V A 0.0000
175 D A 0.0000
176 A A -0.3059
177 V A 0.0000
178 K A 0.0000
179 N A -0.4446
180 A A -0.2970
181 A A 0.0000
182 T A 0.0000
183 T A -0.3669
184 V A 0.0000
185 K A -0.6424
186 D A -0.7617
187 V A -0.3418
188 A A 0.0000
189 S A -0.4473
190 S A -0.6768
191 A A 0.0000
192 A A -0.6757
193 S A -0.8223
194 T A 0.0000
195 V A -0.8724
196 A A -1.0409
197 E A -1.9890
198 K A -1.2456
199 V A -0.5792
200 V A -1.1282
201 D A -1.8752
202 A A -0.2724
203 Y A 0.3650
204 H A -1.0569
205 S A -0.6855
206 V A 0.1688
207 V A 0.0000
208 G A -1.5747
209 D A -2.7454
210 K A -2.9210
211 T A 0.0000
212 D A -2.5643
213 D A 0.0000
214 K A -2.8455
215 K A -2.7465
216 E A -2.7715
217 G A -2.4003
218 E A 0.0000
219 H A -2.3759
220 S A -1.7903
221 G A -1.6847
222 D A -2.7578
223 K A -2.3515
224 K A 0.0000
225 D A 0.0000
226 D A 0.0000
227 S A 0.0000
228 K A -1.3602
229 A A -0.9421
230 G A -0.9164
231 S A -1.0432
232 G A -1.7514
233 S A -2.2900
234 G A -2.3893
235 Q A 0.0000
236 G A -1.5567
237 G A -1.9643
238 D A -2.7688
239 N A -3.1647
240 K A -3.8160
241 K A -4.0058
242 S A -2.7971
243 E A -3.7645
244 G A -2.7359
245 E A -3.3811
246 T A -2.1932
247 S A -1.4697
248 G A -1.4973
249 Q A -1.5171
250 A A -1.4235
251 E A 0.0000
252 S A -1.1894
253 S A 0.0000
254 S A -1.1750
255 G A -1.1858
256 N A -1.4844
257 E A -2.4995
258 G A -2.0578
259 A A -1.6426
260 A A -1.1656
261 P A -0.7935
262 A A -1.2217
263 K A -1.5599
264 G A -1.6639
265 R A -1.8824
266 G A -1.7492
267 R A -1.7746
268 G A -1.6851
269 R A -1.5444
270 P A -1.2626
271 P A -0.5775
272 A A -0.6273
273 A A -1.0694
274 A A -1.2583
275 K A -2.4310
276 G A -1.3966
277 V A -0.5800
278 A A -0.3851
279 K A 0.0000
280 G A -0.7215
281 A A -0.7683
282 A A -0.7582
283 K A 0.0000
284 G A -0.9084
285 A A -1.0309
286 A A -0.8399
287 A A -0.6868
288 S A -0.8076
289 K A -1.4987
290 G A -1.7576
291 A A -1.9006
292 K A -2.3123
293 S A -1.5976
294 G A -1.6201
295 A A -1.5561
296 E A -2.2602
297 S A 0.0000
298 S A -1.4481
299 K A 0.0000
300 G A -1.2177
301 G A -1.0348
302 E A -1.3532
303 Q A 0.0000
304 S A -0.8210
305 S A -0.8897
306 G A -1.2072
307 D A -0.8114
308 I A -0.0845
309 E A -1.2333
310 M A -0.1779
311 A A -0.3696
312 D A -0.7734
313 A A -0.8509
314 S A -1.5152
315 S A -2.0171
316 K A -3.0626
317 G A -2.5727
318 G A -2.5571
319 S A -2.4082
320 D A -2.8366
321 Q A -2.3825
322 R A 0.0000
323 D A -1.5901
324 S A -0.5438
325 A A -0.5012
326 A A -0.5351
327 T A -0.3682
328 V A -0.2802
329 G A -1.2353
330 E A -2.5067
331 G A -1.7005
332 G A -1.4780
333 A A -0.9016
334 S A -0.7255
335 G A -0.8672
336 S A -0.7940
337 E A -1.2325
338 G A -0.8319
339 G A -1.0693
340 A A -1.3568
341 K A -2.6801
342 K A -2.6362
343 G A -2.5653
344 R A -3.4456
345 G A -2.6289
346 R A -2.8621
347 G A -1.8361
348 A A -1.0413
349 G A 0.0000
350 K A -1.6516
351 K A -1.3546
352 A A -1.0021
353 D A 0.0000
354 A A -1.1907
355 G A -1.9290
356 D A -2.5232
357 T A -1.3265
358 S A -0.8852
359 A A -0.4657
360 E A -1.0186
361 P A -1.4731
362 P A -1.9243
363 R A -3.1261
364 R A -3.2370
365 S A -2.0782
366 S A -1.0150
367 R A 0.0000
368 L A 0.0000
369 T A 0.0000
370 S A 0.0000
371 S A 0.0000
372 G A 0.0000
373 T A 0.0000
374 G A -0.6684
375 A A 0.0000
376 G A -0.5987
377 S A 0.0112
378 A A -0.1586
379 P A -0.2559
380 A A -0.3419
381 A A -0.8097
382 A A -0.8910
383 K A -1.9686
384 G A -1.2375
385 G A 0.0000
386 A A -0.7417
387 K A -1.0262
388 R A -0.8394
389 A A -0.5278
390 A A 0.0000
391 S A -1.3384
392 S A 0.0000
393 S A -1.0469
394 S A -1.0696
395 T A -0.7105
396 P A -0.8991
397 S A -1.2818
398 N A -2.0775
399 A A -1.4480
400 K A -1.6396
401 K A -2.4733
402 Q A -2.2614
403 A A -1.3013
404 T A -1.3407
405 G A -1.5061
406 G A -1.8240
407 A A -1.9858
408 G A -1.7325
409 K A -2.2358
410 A A -1.0666
411 A A -0.9300
412 A A 0.0000
413 T A -1.6081
414 K A -1.7708
415 A A -1.0891
416 T A 0.0000
417 A A 0.0000
418 A A -0.8204
419 K A -0.5820
420 S A -0.2397
421 A A 0.0742
422 A A -0.0515
423 S A -0.9768
424 K A -2.1285
425 A A -1.4917
426 P A -1.5089
427 Q A 0.0000
428 N A 0.0000
429 G A -0.7261
430 A A -0.7353
431 G A -1.3748
432 A A 0.0000
433 K A -2.4359
434 K A -1.8792
435 K A 0.0000
436 G A -1.7518
437 G A -1.4658
438 K A 0.0000
439 A A -1.3023
440 G A -1.3743
441 G A -1.8056
442 R A -2.6279
443 K A -3.0902
444 R A -2.6719
445 K A -2.6767
Download PDB file
View in 3Dmol

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, -1.1099 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_2 -1.1099 View CSV PDB
model_8 -1.1722 View CSV PDB
model_1 -1.1747 View CSV PDB
model_10 -1.1758 View CSV PDB
model_3 -1.215 View CSV PDB
model_5 -1.2282 View CSV PDB
model_0 -1.247 View CSV PDB
model_4 -1.251 View CSV PDB
model_6 -1.2522 View CSV PDB
CABS_average -1.2549 View CSV PDB
model_9 -1.2917 View CSV PDB
model_7 -1.3074 View CSV PDB
input -1.4238 View CSV PDB
model_11 -1.6339 View CSV PDB