Project name: 2a6d71e80342da5 [mutate: MA162A, TA459A, YA31A, VA386A]

Status: done

Started: 2026-03-30 13:01:05
Chain sequence(s) A: MADMQNLVERLERAVGRLEAVSHTSDMHRGYADSPSKAGAAPYVQAFDSLLAGPVAEYLKISKEIGGDVQKHAEMVHTGLKLERALLVTASQCQQPAENKLSDLLAPISEQIKEVITFREKNRGSKLFNHLSAVSESIQALGWVAMAPKPGPYVKEMNDAAMFYTNRVLKEYKDVDKKHVDWVKAYLSIWTELQAYIKEFHTTGLAWSKTGPVAKELSGLPSGPSAGSCPPPPPPCPPPPPVSTISCSYESASRSSLFAQINQGESITHALKHVSDDMKTHKNPALKAQSGPVRSGPKPFSAPKPQTSPSPKRATKKEPAVLELEGKKWRVENQENVSNLVIEDTELKQVAYIYKCVNTTLQIKGKINSITVDNCKKLGLVFDDVVGIVEIINSKDVKVQVMGKVPTISINKTDGCHAYLSKNSLDCEIVSAKSSEMNVLIPTEGGDFNEFPVPEQFKTLWNGQKLVTTVTEIAG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues YA31A,VA386A,TA459A,MA162A
Energy difference between WT (input) and mutated protein (by FoldX) 2.3464 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]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:06:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fbaf223f33dac59/tmp/folded.pdb                (00:07:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:47)
Show buried residues

Minimal score value
-4.1532
Maximal score value
1.9705
Average score
-1.0005
Total score value
-475.2434

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 0.4664
2 A A -0.4534
3 D A -1.3245
4 M A -0.2946
5 Q A -1.2991
6 N A -1.7565
7 L A -0.6342
8 V A -1.1578
9 E A -2.7536
10 R A -2.6561
11 L A -1.0519
12 E A -2.4970
13 R A -3.1812
14 A A -1.3187
15 V A -0.2511
16 G A -1.1441
17 R A -0.9653
18 L A 0.5610
19 E A -0.8572
20 A A -0.1136
21 V A 1.0031
22 S A -0.5375
23 H A -1.1322
24 T A -0.7458
25 S A -1.0000
26 D A -2.1723
27 M A -1.0133
28 H A -1.9991
29 R A -2.4813
30 G A -1.3873
31 A A -0.9013 mutated: YA31A
32 A A -0.9530
33 D A -1.9411
34 S A -1.5302
35 P A -1.2601
36 S A -1.5367
37 K A -2.1428
38 A A -1.0833
39 G A -1.0817
40 A A -1.0370
41 A A -0.5228
42 P A -0.6187
43 Y A -0.5226
44 V A 0.0000
45 Q A -1.3769
46 A A -0.7323
47 F A 0.0000
48 D A -0.9758
49 S A -0.5581
50 L A 0.0000
51 L A -0.6717
52 A A -0.3783
53 G A -0.8069
54 P A -1.2228
55 V A 0.0000
56 A A -1.2584
57 E A -2.6504
58 Y A 0.0000
59 L A -2.4375
60 K A -3.1903
61 I A -2.4574
62 S A 0.0000
63 K A -3.8107
64 E A -3.0914
65 I A -1.8084
66 G A -2.0179
67 G A -1.7468
68 D A -1.7673
69 V A 0.0000
70 Q A -2.7682
71 K A -2.5623
72 H A 0.0000
73 A A 0.0000
74 E A -2.4434
75 M A -1.5766
76 V A 0.0000
77 H A -1.2375
78 T A -1.0161
79 G A 0.0000
80 L A 0.0000
81 K A -1.5091
82 L A -0.4223
83 E A 0.0000
84 R A -0.8619
85 A A -0.2230
86 L A 0.0000
87 L A 0.0000
88 V A 0.1797
89 T A -0.3082
90 A A 0.0000
91 S A -0.8095
92 Q A -1.5672
93 C A 0.0000
94 Q A -1.7797
95 Q A -1.7281
96 P A 0.0000
97 A A -1.7808
98 E A -2.9939
99 N A -2.9541
100 K A -2.8217
101 L A -2.0440
102 S A -1.9824
103 D A -2.5636
104 L A -1.1650
105 L A -0.6750
106 A A -1.0882
107 P A -1.1163
108 I A 0.0000
109 S A -1.9761
110 E A -2.9366
111 Q A -2.1373
112 I A -1.8871
113 K A -3.0527
114 E A -2.9519
115 V A 0.0000
116 I A -1.2708
117 T A -1.4950
118 F A -1.7167
119 R A -1.6066
120 E A -2.1412
121 K A -2.6226
122 N A -2.5269
123 R A -3.0410
124 G A -2.1318
125 S A -1.9835
126 K A -2.1182
127 L A 0.0000
128 F A -0.9792
129 N A -0.6495
130 H A 0.0000
131 L A 0.0000
132 S A 0.0000
133 A A 0.0000
134 V A 0.0000
135 S A 0.0000
136 E A -0.5623
137 S A 0.0000
138 I A 0.0000
139 Q A -1.0248
140 A A 0.0000
141 L A 0.0000
142 G A -0.1377
143 W A 0.0000
144 V A 0.0000
145 A A 0.0418
146 M A -0.0989
147 A A -0.5265
148 P A -0.9723
149 K A -1.8823
150 P A 0.0000
151 G A 0.0000
152 P A -1.5277
153 Y A -1.4156
154 V A 0.0000
155 K A -2.4078
156 E A -2.8186
157 M A -1.8208
158 N A -1.8902
159 D A -2.0502
160 A A -0.9470
161 A A 0.0000
162 A A 0.0990 mutated: MA162A
163 F A 1.2006
164 Y A 0.2217
165 T A 0.0000
166 N A -1.1593
167 R A -2.1184
168 V A 0.0000
169 L A -2.6949
170 K A -3.3670
171 E A -3.0506
172 Y A -2.7300
173 K A -3.6617
174 D A -2.7763
175 V A -0.9239
176 D A -2.1991
177 K A -2.9450
178 K A -2.3397
179 H A 0.0000
180 V A 0.0000
181 D A -2.0935
182 W A 0.0000
183 V A 0.0000
184 K A -1.9903
185 A A 0.0000
186 Y A 0.0000
187 L A -0.7154
188 S A -1.0191
189 I A 0.0000
190 W A 0.0000
191 T A -0.8938
192 E A -1.3242
193 L A 0.0000
194 Q A -1.5085
195 A A -1.3067
196 Y A 0.0000
197 I A 0.0000
198 K A -2.3258
199 E A -2.0117
200 F A -0.6916
201 H A 0.0000
202 T A -1.3243
203 T A -0.8012
204 G A -0.4436
205 L A 0.1687
206 A A -0.1759
207 W A -0.8138
208 S A -1.5039
209 K A -2.2287
210 T A -1.5220
211 G A -1.3494
212 P A -0.9769
213 V A -0.9235
214 A A 0.0000
215 K A -1.6487
216 E A -1.2653
217 L A 0.5545
218 S A -0.1457
219 G A -0.0903
220 L A 1.0355
221 P A 0.2000
222 S A -0.3758
223 G A -0.6273
224 P A -0.6663
225 S A -0.5322
226 A A -0.3024
227 G A -0.4626
228 S A -0.1626
229 C A 0.3104
230 P A -0.2230
231 P A -0.4271
232 P A -0.5609
233 P A -0.5524
234 P A -0.4358
235 P A -0.2079
236 C A 0.2954
237 P A -0.2051
238 P A -0.4574
239 P A -0.3281
240 P A -0.1889
241 P A 0.3481
242 V A 1.4397
243 S A 0.9930
244 T A 1.1679
245 I A 1.9705
246 S A 1.2633
247 C A 1.0277
248 S A 0.2030
249 Y A 0.2848
250 E A -1.5996
251 S A -1.3134
252 A A -0.5327
253 S A -0.8789
254 R A -1.5693
255 S A -0.4127
256 S A 0.0306
257 L A 1.1203
258 F A 1.7162
259 A A 0.3463
260 Q A -0.0291
261 I A 1.5198
262 N A -0.7142
263 Q A -1.5022
264 G A -1.8249
265 E A -2.4335
266 S A -1.1958
267 I A -0.3552
268 T A -0.7460
269 H A -1.0651
270 A A -0.0557
271 L A 0.5203
272 K A -1.1875
273 H A -0.7930
274 V A 0.5531
275 S A -0.7661
276 D A -2.2303
277 D A -2.3690
278 M A -0.6073
279 K A -1.8579
280 T A -2.0576
281 H A -2.5976
282 K A -3.0348
283 N A -2.3628
284 P A -1.9242
285 A A -1.4152
286 L A -1.7450
287 K A -2.3554
288 A A -1.4663
289 Q A -1.8832
290 S A -1.1243
291 G A -1.0096
292 P A -0.3292
293 V A 0.4914
294 R A -1.3610
295 S A -1.1908
296 G A -1.2999
297 P A -1.4167
298 K A -1.6114
299 P A -0.2466
300 F A 1.2347
301 S A 0.0825
302 A A -0.1010
303 P A -1.0924
304 K A -2.3588
305 P A -1.8594
306 Q A -1.9901
307 T A -1.1708
308 S A -0.7755
309 P A -0.8652
310 S A -1.1948
311 P A -1.7176
312 K A -2.7828
313 R A -2.9789
314 A A -2.2234
315 T A -2.2786
316 K A -3.2913
317 K A -3.6105
318 E A -3.3122
319 P A -1.6367
320 A A -1.0998
321 V A -0.2424
322 L A -0.2146
323 E A -1.9093
324 L A -1.7489
325 E A -2.8903
326 G A -2.3265
327 K A -2.8303
328 K A -2.3719
329 W A -1.2934
330 R A -1.1348
331 V A 0.0000
332 E A 0.0000
333 N A 0.0000
334 Q A 0.0000
335 E A -2.3790
336 N A -2.1397
337 V A -0.9655
338 S A -1.0880
339 N A -1.1068
340 L A -0.1103
341 V A -0.1208
342 I A 0.0000
343 E A -2.8276
344 D A -3.1299
345 T A -2.4480
346 E A -2.1101
347 L A -0.5534
348 K A -1.8733
349 Q A 0.0000
350 V A -0.9157
351 A A 0.0000
352 Y A 0.1369
353 I A 0.0000
354 Y A -0.5447
355 K A -1.8818
356 C A 0.0000
357 V A -2.0560
358 N A -2.2696
359 T A 0.0000
360 T A -1.0052
361 L A 0.0000
362 Q A -0.8836
363 I A 0.0000
364 K A -2.1616
365 G A -2.0753
366 K A -2.1718
367 I A 0.0000
368 N A -1.1364
369 S A -0.4904
370 I A 0.0000
371 T A 0.0792
372 V A 0.0000
373 D A -1.3532
374 N A -1.9089
375 C A 0.0000
376 K A -3.5425
377 K A -3.5297
378 L A 0.0000
379 G A -1.3813
380 L A 0.0000
381 V A -0.2339
382 F A 0.0000
383 D A -1.4470
384 D A -1.8164
385 V A 0.0000
386 A A -0.8145 mutated: VA386A
387 G A -0.4904
388 I A -0.1665
389 V A 0.0000
390 E A -0.2920
391 I A 0.0000
392 I A -1.4459
393 N A -2.5989
394 S A 0.0000
395 K A -4.1532
396 D A -4.1088
397 V A 0.0000
398 K A -2.1435
399 V A 0.0000
400 Q A -0.4343
401 V A 0.0000
402 M A -0.3956
403 G A -1.6898
404 K A -2.6560
405 V A 0.0000
406 P A -1.3027
407 T A -0.8113
408 I A 0.0000
409 S A 0.1489
410 I A 0.0000
411 N A -1.6231
412 K A -2.9651
413 T A 0.0000
414 D A -3.2647
415 G A 0.0000
416 C A 0.0000
417 H A -1.2947
418 A A 0.0000
419 Y A -0.2443
420 L A 0.0000
421 S A -1.3369
422 K A -2.5766
423 N A -2.6229
424 S A 0.0000
425 L A -1.2832
426 D A -2.4465
427 C A -1.6102
428 E A -1.6061
429 I A -0.0730
430 V A 0.9673
431 S A -0.4584
432 A A -1.2213
433 K A -2.8118
434 S A -2.7475
435 S A -2.7180
436 E A -2.8847
437 M A 0.0000
438 N A -0.6858
439 V A 0.0000
440 L A 0.0000
441 I A -0.2344
442 P A -1.4386
443 T A -1.9840
444 E A -2.6648
445 G A -2.0307
446 G A -1.9057
447 D A -2.5618
448 F A -1.2381
449 N A -1.5379
450 E A -1.3494
451 F A 0.7442
452 P A -0.3225
453 V A -0.3949
454 P A -0.7373
455 E A -2.3447
456 Q A -1.1210
457 F A 0.3421
458 K A -0.5769
459 A A 0.4695 mutated: TA459A
460 L A 0.9053
461 W A 0.6859
462 N A -1.1187
463 G A -1.3683
464 Q A -1.9931
465 K A -1.4298
466 L A 0.8281
467 V A 0.8218
468 T A 0.8542
469 T A 0.1952
470 V A 0.2426
471 T A -0.3733
472 E A -0.8767
473 I A 0.9563
474 A A -0.0114
475 G A 0.1012
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6994 4.8649 View CSV PDB
4.5 -0.7754 4.8649 View CSV PDB
5.0 -0.8721 4.8649 View CSV PDB
5.5 -0.9664 4.8649 View CSV PDB
6.0 -1.0316 4.8649 View CSV PDB
6.5 -1.0486 4.8649 View CSV PDB
7.0 -1.0162 4.8649 View CSV PDB
7.5 -0.9493 4.8649 View CSV PDB
8.0 -0.8641 4.8649 View CSV PDB
8.5 -0.7684 4.9617 View CSV PDB
9.0 -0.6641 5.0861 View CSV PDB