Project name: jrk_TaBGL

Status: done

Started: 2026-02-08 17:27:55
Chain sequence(s) A: MANFPKGFLFGTATSSYQIEGAVNEDGRTPSIWDTFSKTSGMTYNGDTGDIACDHYHRYKEDVVILKEIGVKAYRFSIAWPRIFPEKGNFNPKGIDFYKRLVEELLKNDIIPVATIYHWDLPQWAGDLGGWLNRDLIYWYSEYSQKLFKEIGNVVPMWITHNEPWCASILSYGIGEHAPGHKDYREALIAAHHILLSHGEAVKIFRDMNIKESQIGITLNLTPAYPASERDVDRLAAQYADGFSNRWFLDPIFKGNYPEDMIELYKEEIGKFDFIKSEDLGIISQPIDFLGINFYSRSIVKYSEKSMLKWIGVEGPGAKTDMGWEIRPESLYDLLKRLDKEYTRIPIYITENGAAFKDIITEDGKVHDQERIEYIKEHLKYANKFIKEGGNLKGYFLWSFLDNFEWAFGYSKRFGIVYVDYKTQKRILKDSALWYKEVINRASIVF
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                                                (00:12:59)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (02:01:51)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (02:01:55)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (02:01:59)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (02:02:02)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (02:02:06)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (02:02:10)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (02:02:14)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (02:02:18)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (02:02:22)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (02:02:26)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (02:02:29)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (02:02:33)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (02:02:37)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (02:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (02:02:51)
Show buried residues

Minimal score value
-3.8979
Maximal score value
1.8819
Average score
-0.699
Total score value
-311.7676

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 -0.8411
2 A A -0.8469
3 N A -1.3897
4 F A 0.0000
5 P A -1.6093
6 K A -1.8879
7 G A -1.3037
8 F A 0.0000
9 L A -0.0600
10 F A 0.0000
11 G A 0.0000
12 T A 0.0000
13 A A 0.0000
14 T A 0.0000
15 S A -0.0860
16 S A 0.0000
17 Y A 0.0000
18 Q A 0.0000
19 I A 0.0000
20 E A 0.0000
21 G A 0.0000
22 A A 0.0000
23 V A 0.8256
24 N A -0.8494
25 E A -2.2943
26 D A -2.0397
27 G A -1.8472
28 R A -1.7722
29 T A 0.0000
30 P A -0.4251
31 S A 0.0000
32 I A -0.4549
33 W A 0.0000
34 D A -0.8118
35 T A -0.7568
36 F A 0.0000
37 S A 0.0000
38 K A -2.6063
39 T A -1.4919
40 S A -0.8126
41 G A -0.7337
42 M A 0.0000
43 T A 0.0533
44 Y A 0.2165
45 N A -0.9777
46 G A -1.9353
47 D A -2.6605
48 T A -1.6135
49 G A -1.0729
50 D A 0.0000
51 I A 0.0000
52 A A -0.6722
53 C A -1.2319
54 D A -1.8568
55 H A 0.0000
56 Y A 0.0000
57 H A -2.6005
58 R A -3.2445
59 Y A 0.0000
60 K A -2.8163
61 E A -1.9514
62 D A 0.0000
63 V A 0.0000
64 V A -0.3943
65 I A -0.8305
66 L A 0.0000
67 K A -1.7735
68 E A -1.4867
69 I A 0.0000
70 G A 0.0000
71 V A 0.0000
72 K A 0.0204
73 A A 0.0000
74 Y A 0.0000
75 R A 0.0000
76 F A 0.0000
77 S A 0.0000
78 I A 0.0000
79 A A 0.0000
80 W A 0.0000
81 P A 0.0000
82 R A 0.0000
83 I A 0.0000
84 F A 0.0000
85 P A 0.0000
86 E A -2.2660
87 K A -2.6189
88 G A -1.6311
89 N A -1.4885
90 F A -0.0120
91 N A -0.7828
92 P A -1.0588
93 K A -2.0039
94 G A 0.0000
95 I A -1.8228
96 D A -3.1445
97 F A -2.0046
98 Y A 0.0000
99 K A -3.4770
100 R A -3.3742
101 L A 0.0000
102 V A 0.0000
103 E A -2.8492
104 E A -2.4779
105 L A 0.0000
106 L A -1.0493
107 K A -2.0425
108 N A 0.0000
109 D A -1.4767
110 I A 0.0000
111 I A 0.2355
112 P A 0.0000
113 V A 0.0000
114 A A 0.0000
115 T A 0.0000
116 I A 0.0000
117 Y A 0.0000
118 H A 0.0000
119 W A 0.1808
120 D A 0.0000
121 L A 0.0000
122 P A 0.0000
123 Q A -1.3373
124 W A 0.0000
125 A A 0.0000
126 G A -1.3453
127 D A -2.3144
128 L A -1.0645
129 G A -0.8670
130 G A 0.0000
131 W A 0.0000
132 L A 0.3394
133 N A -0.5141
134 R A -1.0637
135 D A -0.7271
136 L A 0.0000
137 I A 0.0000
138 Y A 0.9470
139 W A 0.4835
140 Y A 0.0000
141 S A 0.0000
142 E A -0.4544
143 Y A 0.0000
144 S A 0.0000
145 Q A -1.7209
146 K A -1.7572
147 L A 0.0000
148 F A 0.0000
149 K A -2.9023
150 E A -3.0962
151 I A 0.0000
152 G A -1.7386
153 N A -1.6097
154 V A 0.0000
155 V A -0.8729
156 P A -0.4259
157 M A 0.0000
158 W A 0.0000
159 I A 0.0000
160 T A 0.0000
161 H A 0.0000
162 N A -0.2142
163 E A -0.1899
164 P A 0.0000
165 W A 0.2643
166 C A 0.0000
167 A A 0.0000
168 S A 0.0000
169 I A 0.6723
170 L A 0.6758
171 S A 0.0000
172 Y A 0.0501
173 G A 0.1386
174 I A 0.9245
175 G A -0.0692
176 E A 0.0000
177 H A 0.3261
178 A A 0.0000
179 P A 0.0000
180 G A -1.0269
181 H A -1.3117
182 K A -2.2450
183 D A -1.6023
184 Y A -0.7973
185 R A -1.1306
186 E A -1.0502
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 H A 0.0000
193 H A 0.0000
194 I A 0.0000
195 L A 0.0000
196 L A 0.0000
197 S A 0.0000
198 H A 0.0000
199 G A 0.0000
200 E A 0.0000
201 A A 0.0000
202 V A 0.0000
203 K A -2.7501
204 I A -2.0221
205 F A 0.0000
206 R A -3.8977
207 D A -3.4524
208 M A -2.5496
209 N A -3.1810
210 I A -2.1933
211 K A -2.9967
212 E A 0.0000
213 S A -0.7700
214 Q A -0.6650
215 I A 0.0000
216 G A -0.2546
217 I A 0.0000
218 T A 0.0000
219 L A 0.0000
220 N A 0.0000
221 L A 0.0000
222 T A 0.0000
223 P A -0.2000
224 A A -0.3737
225 Y A -0.1020
226 P A -0.8492
227 A A -1.0380
228 S A -1.9842
229 E A -3.5100
230 R A -3.8979
231 D A -3.4756
232 V A -2.3752
233 D A 0.0000
234 R A -3.1647
235 L A -0.9845
236 A A 0.0000
237 A A -0.7875
238 Q A -0.8844
239 Y A 0.0000
240 A A 0.1810
241 D A -0.3213
242 G A 0.0000
243 F A 0.2313
244 S A 0.0000
245 N A 0.0000
246 R A -0.7177
247 W A -0.1997
248 F A 0.0000
249 L A 0.0000
250 D A -1.3654
251 P A 0.0000
252 I A 0.0000
253 F A -0.8616
254 K A -1.9322
255 G A -1.8245
256 N A -2.1729
257 Y A -1.3007
258 P A 0.0000
259 E A -2.4125
260 D A -2.7341
261 M A 0.0000
262 I A 0.0000
263 E A -3.4596
264 L A -2.2017
265 Y A 0.0000
266 K A -3.2960
267 E A -2.9594
268 E A -1.6053
269 I A 0.3531
270 G A -1.0231
271 K A -1.1234
272 F A 0.0000
273 D A -1.3986
274 F A 0.0000
275 I A 0.7932
276 K A -0.5492
277 S A -0.4660
278 E A -1.1084
279 D A 0.0000
280 L A -0.1239
281 G A -0.8174
282 I A -0.3120
283 I A 0.0000
284 S A -0.5215
285 Q A 0.0000
286 P A -0.7867
287 I A 0.0000
288 D A -0.8395
289 F A -0.3511
290 L A 0.0000
291 G A 0.0000
292 I A 0.0000
293 N A 0.0000
294 F A 0.0000
295 Y A 0.0000
296 S A 0.0000
297 R A -0.6796
298 S A -0.3803
299 I A 0.2559
300 V A 0.0000
301 K A -1.0699
302 Y A 0.0000
303 S A -1.7936
304 E A -2.6380
305 K A -2.3692
306 S A -0.9813
307 M A 0.5131
308 L A 0.6495
309 K A -0.8509
310 W A 0.6878
311 I A 0.8116
312 G A 0.3799
313 V A 0.6822
314 E A -0.7274
315 G A -0.6108
316 P A -0.7848
317 G A -0.8393
318 A A -0.9544
319 K A -1.0220
320 T A -1.5010
321 D A -1.9798
322 M A 0.0000
323 G A -0.4346
324 W A -0.2536
325 E A 0.0000
326 I A -0.3889
327 R A -1.3910
328 P A 0.0000
329 E A -2.3811
330 S A -1.4204
331 L A 0.0000
332 Y A -1.7345
333 D A -1.8511
334 L A -1.8535
335 L A 0.0000
336 K A -3.5114
337 R A -3.7150
338 L A 0.0000
339 D A -3.4315
340 K A -3.8512
341 E A -3.1083
342 Y A 0.0000
343 T A -1.1437
344 R A -1.1147
345 I A -0.5298
346 P A -0.6070
347 I A 0.0000
348 Y A 0.0000
349 I A 0.0000
350 T A 0.0000
351 E A -0.2418
352 N A 0.0000
353 G A 0.0000
354 A A 0.0000
355 A A 0.0000
356 F A -0.9418
357 K A -1.3827
358 D A -0.5516
359 I A 1.1043
360 I A 1.5326
361 T A -0.5223
362 E A -2.7619
363 D A -2.9288
364 G A -1.4700
365 K A 0.0000
366 V A 0.7878
367 H A 0.0000
368 D A -1.8519
369 Q A -2.5737
370 E A -2.4387
371 R A 0.0000
372 I A -1.7785
373 E A -2.5223
374 Y A 0.0000
375 I A 0.0000
376 K A -1.7811
377 E A -2.0359
378 H A 0.0000
379 L A 0.0000
380 K A -1.9054
381 Y A -1.6487
382 A A 0.0000
383 N A 0.0000
384 K A -2.5048
385 F A 0.0000
386 I A -1.8102
387 K A -3.0705
388 E A -3.1000
389 G A -2.2628
390 G A -2.0291
391 N A -1.3583
392 L A -0.6292
393 K A -0.6201
394 G A 0.0000
395 Y A 0.0000
396 F A 0.0000
397 L A 0.0000
398 W A 0.0000
399 S A 0.0000
400 F A 0.0000
401 L A 0.0000
402 D A 0.0000
403 N A 0.0000
404 F A 0.0000
405 E A 0.0000
406 W A 0.0000
407 A A 1.0946
408 F A 1.8819
409 G A 0.5284
410 Y A 0.1030
411 S A 0.0000
412 K A 0.0000
413 R A 0.0000
414 F A 0.0000
415 G A 0.0000
416 I A 0.0000
417 V A 0.0000
418 Y A 0.0000
419 V A 0.0000
420 D A 0.0000
421 Y A 0.0000
422 K A -2.7188
423 T A -2.6102
424 Q A -2.7773
425 K A -2.5842
426 R A -2.0700
427 I A -0.6467
428 L A -0.1329
429 K A -0.6081
430 D A -0.9080
431 S A 0.0000
432 A A 0.0000
433 L A 0.2244
434 W A -0.4907
435 Y A 0.0000
436 K A -1.3173
437 E A -1.4422
438 V A 0.0000
439 I A 0.0000
440 N A -2.3732
441 R A -2.6858
442 A A -1.9593
443 S A -0.9679
444 I A 0.0000
445 V A 1.0533
446 F A 1.1614
Download PDB file
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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, -0.699 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 -0.699 View CSV PDB
input -0.7206 View CSV PDB
model_3 -0.7381 View CSV PDB
model_1 -0.7593 View CSV PDB
model_0 -0.7593 View CSV PDB
model_6 -0.7805 View CSV PDB
CABS_average -0.782 View CSV PDB
model_10 -0.7863 View CSV PDB
model_5 -0.7937 View CSV PDB
model_4 -0.795 View CSV PDB
model_9 -0.7955 View CSV PDB
model_11 -0.8035 View CSV PDB
model_7 -0.8353 View CSV PDB
model_8 -0.8392 View CSV PDB