Project name: 25f6f6ee37b5977

Status: done

Started: 2025-03-10 01:00:20
Chain sequence(s) A: MASTHQSSTEPSSTGKSEETKKDASQGSGQDSKNVTVTKGTGSSATSAAIVKTGGSQGKDSSTTAGSSSTQGQKFSTTPTDPKTFSSDQKEKSKSPAKEVPSGGDSKSQGDTKSQSDAKSSGQSQGQSKDSGKSSSDSSKSHSVIGAVKDVVAGAKDVAGKAVEDAPSIMHTAVDAVKNAATTVKDVASSAASTVAEKVVDAYHSVVGDKTDDKKEGEHSGDKKDDSKAGSGSGQGGDNKKSEGETSGQAESSSGNEGAAPAKGRGRGRPPAAAKGVAKGAAKGAAASKGAKSGAESSKGGEQSSGDIEMADASSKGGSDQRDSAATVGEGGASGSEGGAKKGRGRGAGKKADAGDTSAEPPRRSSRLTSSGTGAGSAPAAAKGGAKRAASSSSTPSNAKKQATGGAGKAAATKATAAKSAASKAPQNGAGAKKKGGKAGGRKRK
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                                (00:02:37)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:04:29)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:04:31)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:04:34)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:04:37)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:04:39)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:04:44)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:04:46)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:04:49)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:04:51)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:04:54)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:04:56)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:04:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:05:06)
[INFO]       Main:     Simulation completed successfully.                                          (01:05:09)
Show buried residues

Minimal score value
-2.3472
Maximal score value
2.075
Average score
-0.4133
Total score value
-183.9211

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 1.0534
2 A A 0.0000
3 S A -0.2221
4 T A -0.0890
5 H A 0.0000
6 Q A -1.1493
7 S A -0.4309
8 S A -0.2602
9 T A -0.1196
10 E A -0.2503
11 P A -0.2844
12 S A -0.2633
13 S A -0.2513
14 T A -0.1718
15 G A -0.5111
16 K A -0.3486
17 S A -0.3463
18 E A -0.7045
19 E A -1.0799
20 T A -0.5209
21 K A -1.7056
22 K A -1.9621
23 D A 0.0000
24 A A 0.0183
25 S A -0.2388
26 Q A -0.2541
27 G A -0.1562
28 S A -0.1456
29 G A -0.3696
30 Q A 0.0000
31 D A -1.7304
32 S A 0.0000
33 K A -0.8234
34 N A 0.0000
35 V A 1.3521
36 T A 0.0000
37 V A 0.4503
38 T A -0.0221
39 K A -0.5773
40 G A -0.3540
41 T A -0.1418
42 G A -0.4676
43 S A 0.0000
44 S A -0.2116
45 A A -0.0380
46 T A -0.0592
47 S A -0.2545
48 A A 0.0184
49 A A 0.4366
50 I A 2.0750
51 V A 0.5620
52 K A -0.6308
53 T A 0.0000
54 G A -0.3100
55 G A -0.5441
56 S A -0.2900
57 Q A -0.6821
58 G A -0.7316
59 K A -1.0274
60 D A -0.9340
61 S A -0.4513
62 S A -0.1847
63 T A -0.0865
64 T A -0.3004
65 A A -0.0230
66 G A -0.4630
67 S A -0.3047
68 S A -0.0968
69 S A -0.0511
70 T A 0.0000
71 Q A -0.3187
72 G A -0.4576
73 Q A -0.5499
74 K A -1.6850
75 F A -0.0449
76 S A -0.0658
77 T A -0.0382
78 T A -0.1074
79 P A -0.1909
80 T A 0.0000
81 D A -0.7021
82 P A -0.4379
83 K A -1.6959
84 T A -0.1189
85 F A 1.4632
86 S A 0.2513
87 S A -0.0401
88 D A 0.0000
89 Q A 0.0000
90 K A -0.7598
91 E A 0.0000
92 K A 0.0000
93 S A 0.0000
94 K A -0.7953
95 S A -0.1972
96 P A 0.0000
97 A A 0.0058
98 K A 0.0000
99 E A -0.2461
100 V A 0.0000
101 P A -0.0711
102 S A 0.0000
103 G A -0.2484
104 G A -0.5496
105 D A -0.4720
106 S A -0.5304
107 K A -0.6558
108 S A -0.3810
109 Q A -1.2621
110 G A -0.3257
111 D A 0.0000
112 T A 0.0000
113 K A -0.5135
114 S A 0.0000
115 Q A -0.7494
116 S A -0.4354
117 D A -0.2973
118 A A -0.1581
119 K A -0.7911
120 S A -0.3852
121 S A -0.3172
122 G A -0.7295
123 Q A -1.3271
124 S A -0.6056
125 Q A -1.0145
126 G A -0.7073
127 Q A -0.5088
128 S A -0.5599
129 K A -0.9354
130 D A -1.9164
131 S A 0.0000
132 G A -0.7030
133 K A -1.3553
134 S A -0.4557
135 S A -0.1228
136 S A -0.2208
137 D A 0.0000
138 S A -0.1342
139 S A 0.0000
140 K A -0.6747
141 S A -0.4102
142 H A -0.4698
143 S A -0.1265
144 V A 0.0000
145 I A 1.3060
146 G A 0.0000
147 A A 0.0000
148 V A 0.0000
149 K A -1.7000
150 D A 0.0000
151 V A 0.0000
152 V A 1.0389
153 A A 0.2090
154 G A 0.0000
155 A A 0.0000
156 K A -1.7612
157 D A -0.6495
158 V A 0.0000
159 A A -0.2744
160 G A -0.3910
161 K A -0.6958
162 A A 0.0000
163 V A 1.3822
164 E A -1.7066
165 D A -1.5133
166 A A -0.2552
167 P A -0.2606
168 S A -0.1017
169 I A 0.0000
170 M A 0.4273
171 H A -0.0956
172 T A 0.0000
173 A A 0.0000
174 V A 0.0000
175 D A 0.0000
176 A A 0.0000
177 V A 0.0000
178 K A 0.0000
179 N A 0.0000
180 A A 0.0000
181 A A 0.0000
182 T A 0.0000
183 T A 0.0000
184 V A 0.0000
185 K A -0.7945
186 D A 0.0000
187 V A 0.0000
188 A A 0.0121
189 S A -0.0221
190 S A -0.0464
191 A A 0.0000
192 A A 0.0309
193 S A -0.0121
194 T A 0.0000
195 V A 0.0000
196 A A 0.0389
197 E A -0.6255
198 K A -0.7239
199 V A 0.7698
200 V A 0.0000
201 D A -0.3845
202 A A 0.1787
203 Y A 0.4932
204 H A -0.6582
205 S A -0.1632
206 V A 1.2476
207 V A 0.0000
208 G A -0.8319
209 D A -2.1977
210 K A -2.0369
211 T A -0.4255
212 D A -0.4560
213 D A 0.0000
214 K A -0.9919
215 K A -0.8058
216 E A -0.8932
217 G A -0.8077
218 E A -2.3356
219 H A -1.4247
220 S A -0.4906
221 G A -0.9478
222 D A -2.1232
223 K A -2.2402
224 K A -2.2905
225 D A -2.3472
226 D A -1.5910
227 S A -0.7504
228 K A -1.0767
229 A A -0.2300
230 G A -0.4628
231 S A -0.2150
232 G A -0.4799
233 S A -0.2143
234 G A -0.5461
235 Q A -0.3846
236 G A -0.5539
237 G A -0.5743
238 D A 0.0000
239 N A -1.3233
240 K A -0.8887
241 K A -1.7592
242 S A -0.7179
243 E A -1.9175
244 G A -1.1652
245 E A -1.9154
246 T A -0.3799
247 S A 0.0000
248 G A 0.0000
249 Q A -0.6859
250 A A -0.2037
251 E A -0.4941
252 S A -0.3706
253 S A -0.1349
254 S A -0.2107
255 G A -0.3842
256 N A -0.7140
257 E A -1.9874
258 G A -0.7978
259 A A -0.0187
260 A A 0.0231
261 P A -0.2378
262 A A -0.3312
263 K A -1.7856
264 G A -0.9232
265 R A -0.8519
266 G A -1.0719
267 R A -1.9493
268 G A -0.4989
269 R A -0.3571
270 P A -0.2614
271 P A -0.2101
272 A A 0.0368
273 A A 0.1238
274 A A -0.2703
275 K A -1.7670
276 G A -0.5467
277 V A 0.8681
278 A A 0.1837
279 K A -0.4116
280 G A -0.5815
281 A A -0.0837
282 A A -0.2544
283 K A -1.7926
284 G A -0.7779
285 A A -0.0591
286 A A 0.0633
287 A A 0.0109
288 S A -0.3530
289 K A -1.7953
290 G A -0.7803
291 A A -0.1816
292 K A -0.7381
293 S A -0.2180
294 G A -0.1696
295 A A 0.0423
296 E A 0.0000
297 S A -0.2264
298 S A -0.0836
299 K A 0.0000
300 G A -0.1166
301 G A -0.2117
302 E A -0.6251
303 Q A -1.3102
304 S A -0.4838
305 S A -0.3410
306 G A -0.8430
307 D A -1.5879
308 I A 0.8452
309 E A -1.5105
310 M A 0.0000
311 A A -0.2717
312 D A -1.8050
313 A A -0.3441
314 S A -0.3345
315 S A -0.7854
316 K A -1.8323
317 G A -0.8247
318 G A -0.2962
319 S A -0.4030
320 D A -1.5126
321 Q A 0.0000
322 R A -2.1843
323 D A -2.1447
324 S A -0.3713
325 A A -0.1526
326 A A 0.0000
327 T A 0.0000
328 V A 0.5772
329 G A -0.7277
330 E A -1.9914
331 G A -0.9227
332 G A -0.6082
333 A A -0.0917
334 S A -0.1309
335 G A -0.5468
336 S A -0.2896
337 E A -0.7984
338 G A -0.5406
339 G A -0.1975
340 A A -0.2830
341 K A -1.7674
342 K A -0.8377
343 G A -0.9038
344 R A -2.0224
345 G A -1.1093
346 R A -0.7724
347 G A -0.6125
348 A A 0.0000
349 G A 0.0000
350 K A 0.0000
351 K A -0.9272
352 A A -0.1604
353 D A -0.1554
354 A A -0.0381
355 G A -0.2762
356 D A 0.0000
357 T A -0.0748
358 S A -0.2466
359 A A 0.0103
360 E A 0.0000
361 P A -0.2224
362 P A -0.3207
363 R A -0.3497
364 R A -0.6233
365 S A -0.3312
366 S A -0.5738
367 R A -1.1959
368 L A 1.1638
369 T A 0.2363
370 S A -0.2239
371 S A -0.0945
372 G A -0.0547
373 T A -0.1046
374 G A -0.4678
375 A A 0.0000
376 G A -0.4663
377 S A 0.0000
378 A A 0.0000
379 P A -0.1412
380 A A -0.0036
381 A A 0.0000
382 A A -0.6003
383 K A -1.7865
384 G A -0.8403
385 G A -0.3645
386 A A -0.3743
387 K A -1.6963
388 R A 0.0000
389 A A 0.0217
390 A A 0.0564
391 S A -0.0122
392 S A 0.0000
393 S A -0.0355
394 S A 0.0000
395 T A -0.0190
396 P A 0.0000
397 S A -0.0858
398 N A -0.3733
399 A A -0.3024
400 K A -1.8934
401 K A -1.4086
402 Q A -0.8310
403 A A -0.1045
404 T A -0.1522
405 G A -0.5414
406 G A -0.4054
407 A A -0.1383
408 G A -0.5715
409 K A -0.6389
410 A A -0.0591
411 A A 0.0000
412 A A 0.0445
413 T A -0.3310
414 K A -1.3900
415 A A -0.2124
416 T A 0.0015
417 A A 0.0631
418 A A -0.2298
419 K A -1.4987
420 S A -0.3253
421 A A 0.0000
422 A A 0.0000
423 S A -0.1259
424 K A -0.4580
425 A A 0.0000
426 P A 0.0000
427 Q A 0.0000
428 N A 0.0000
429 G A 0.0000
430 A A 0.0000
431 G A -0.1417
432 A A -0.1331
433 K A -0.8224
434 K A -0.7722
435 K A -1.7847
436 G A -0.6081
437 G A 0.0000
438 K A -0.2861
439 A A -0.0325
440 G A -0.1659
441 G A -0.5764
442 R A -0.6724
443 K A -1.8097
444 R A -0.8635
445 K A -1.7428
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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, -0.4133 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_6 -0.4133 View CSV PDB
model_5 -0.4278 View CSV PDB
model_9 -0.4317 View CSV PDB
model_10 -0.4402 View CSV PDB
model_4 -0.4427 View CSV PDB
model_8 -0.4491 View CSV PDB
model_1 -0.4559 View CSV PDB
model_0 -0.4676 View CSV PDB
CABS_average -0.4705 View CSV PDB
model_2 -0.4845 View CSV PDB
model_3 -0.4908 View CSV PDB
model_7 -0.5446 View CSV PDB
model_11 -0.5975 View CSV PDB
input -0.7639 View CSV PDB