Project name: 8dfbd70c565d1f4

Status: done

Started: 2026-06-23 23:16:35
Chain sequence(s) A: MFPREKTWNISFAGCGFLGVYYVGVASCLREHAPFLVANATHIYGASAGALTATALVTGVCLGEAGAKFIEVSKEARKRFLGPLHPSFNLVKIIRSFLLKVLPADSHEHASGRLGISLTRVSDGENVIISHFNSKDELIQANVCSGFIPVYCGLIPPSLQGVRYVDGGISDNLPLYELKNTITVSPFSGESDICPQDSSTNIHELRVTNTSIQFNLRNLYRLSKALFPPEPLVLREMCKQGYRDGLRFLQRNGLLNRPNPLLALPPARPHGPEDKDQAVESAQAEDYSQLPGEDHILEHLPARLNEALLEACVEPTDLLTTLSNMLPVRLATAMMVPYTLPLESALSFTIRLLEWLPDVPEDIRWMKEQTGSICQYLVMRAKRKLGRHLPSRLPEQVELRRVQSLPSVPLSCAAYREALPGWMRNNLSLGDALAKWEECQRQLLLGLFCTNVAFPPEALRMRAPADPAPAPADPASPQHQLAGPAPLLSTPAPEARPVIGALGL
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
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                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8dfbd70c565d1f4/tmp/folded.pdb                (00:10:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:34)
Show buried residues

Minimal score value
-4.1661
Maximal score value
3.5324
Average score
-0.3993
Total score value
-201.2721

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 1.3748
2 F A 0.7660
3 P A -1.1093
4 R A -2.6880
5 E A -3.2700
6 K A -2.7368
7 T A -1.6661
8 W A -0.9997
9 N A 0.0000
10 I A 0.0000
11 S A 0.0000
12 F A 0.0000
13 A A 0.0000
14 G A 0.0428
15 C A 0.0000
16 G A 0.1529
17 F A 0.0000
18 L A 0.0000
19 G A 0.0000
20 V A 0.0000
21 Y A 0.0000
22 Y A 0.0000
23 V A 0.0000
24 G A 0.0000
25 V A 0.0000
26 A A 0.0000
27 S A 0.0000
28 C A 0.0000
29 L A 0.0000
30 R A -1.4483
31 E A -1.8321
32 H A -1.5060
33 A A 0.0000
34 P A -1.2060
35 F A -0.6907
36 L A 0.0000
37 V A 0.0000
38 A A -0.6699
39 N A -1.2558
40 A A 0.0000
41 T A -0.8220
42 H A -0.7713
43 I A 0.0000
44 Y A 0.0000
45 G A 0.0000
46 A A 0.0000
47 S A 0.0000
48 A A 0.0000
49 G A 0.0000
50 A A 0.0000
51 L A 0.1908
52 T A 0.0000
53 A A 0.0000
54 T A 0.0000
55 A A 0.0000
56 L A 0.0000
57 V A 0.0000
58 T A -0.7770
59 G A -0.2816
60 V A 0.1089
61 C A 0.0326
62 L A -0.3722
63 G A 0.0000
64 E A -1.3730
65 A A 0.0000
66 G A 0.0000
67 A A -1.4385
68 K A -1.1398
69 F A -0.7072
70 I A 0.0000
71 E A -1.8993
72 V A 0.0000
73 S A 0.0000
74 K A -2.2647
75 E A -1.8394
76 A A 0.0000
77 R A -1.8585
78 K A -2.1137
79 R A -0.5269
80 F A 1.2793
81 L A 1.2071
82 G A 0.3117
83 P A 0.0000
84 L A 1.5921
85 H A 0.0000
86 P A 0.4680
87 S A 0.2553
88 F A 0.0000
89 N A -0.5710
90 L A -0.2366
91 V A -0.6123
92 K A -1.8682
93 I A -0.8285
94 I A -0.6144
95 R A -1.5238
96 S A -0.8772
97 F A 0.0000
98 L A 0.0000
99 L A -0.4921
100 K A -1.3078
101 V A -0.4544
102 L A 0.0000
103 P A -0.8573
104 A A -0.9414
105 D A -2.0990
106 S A 0.0000
107 H A -2.6210
108 E A -3.1436
109 H A -2.1240
110 A A 0.0000
111 S A -1.8214
112 G A -1.2060
113 R A -1.4933
114 L A 0.0000
115 G A 0.0000
116 I A 0.0000
117 S A 0.0000
118 L A 0.0000
119 T A 0.0000
120 R A -0.7842
121 V A -0.1684
122 S A -0.9192
123 D A -1.7007
124 G A -0.9181
125 E A -2.1473
126 N A -0.7835
127 V A -0.0054
128 I A 0.8466
129 I A 0.3763
130 S A -0.4130
131 H A -1.6092
132 F A 0.0000
133 N A -2.4136
134 S A -2.2052
135 K A -2.0078
136 D A -2.3064
137 E A -1.8936
138 L A 0.0000
139 I A 0.0000
140 Q A -1.0806
141 A A 0.0000
142 N A 0.0000
143 V A 0.0000
144 C A 0.0000
145 S A 0.0000
146 G A 0.0000
147 F A 0.0000
148 I A 1.3368
149 P A 1.4767
150 V A 2.5613
151 Y A 1.6188
152 C A 0.0000
153 G A 1.5870
154 L A 2.3367
155 I A 1.3874
156 P A 0.0000
157 P A 0.0610
158 S A -0.7352
159 L A 0.0000
160 Q A -1.2989
161 G A -0.9978
162 V A -0.0260
163 R A -0.1068
164 Y A 0.0000
165 V A 0.0000
166 D A 0.0000
167 G A 0.0000
168 G A 0.5880
169 I A 1.3762
170 S A 0.0127
171 D A -0.0494
172 N A 0.0740
173 L A 0.0000
174 P A 0.0000
175 L A -0.3330
176 Y A -0.8766
177 E A -1.9617
178 L A -1.0898
179 K A -1.9117
180 N A -1.2789
181 T A 0.0000
182 I A -0.2980
183 T A 0.0000
184 V A 0.0000
185 S A 0.0000
186 P A 0.0000
187 F A 0.0000
188 S A 0.0000
189 G A -1.2194
190 E A -1.9508
191 S A 0.0000
192 D A -1.5194
193 I A 0.0000
194 C A 0.0000
195 P A 0.0000
196 Q A -1.3458
197 D A 0.0000
198 S A -0.6886
199 S A -0.3412
200 T A -0.2047
201 N A -0.3668
202 I A 1.0055
203 H A -0.5505
204 E A -0.9944
205 L A -0.2949
206 R A -1.7512
207 V A -0.1214
208 T A -0.0609
209 N A -1.2238
210 T A 0.0000
211 S A 0.0000
212 I A 0.0000
213 Q A -0.3381
214 F A 0.8448
215 N A 0.0000
216 L A 1.5347
217 R A -0.2233
218 N A 0.0000
219 L A 1.7265
220 Y A 1.0710
221 R A 0.5344
222 L A 1.0245
223 S A 0.7388
224 K A 0.4738
225 A A 0.5791
226 L A 0.9575
227 F A 1.0896
228 P A 0.0000
229 P A 0.0000
230 E A -0.6968
231 P A 0.0000
232 L A 1.1284
233 V A 0.0146
234 L A 0.0000
235 R A -0.7738
236 E A -1.7516
237 M A -1.0784
238 C A 0.0000
239 K A -2.2870
240 Q A -2.0367
241 G A 0.0000
242 Y A 0.0000
243 R A -1.7829
244 D A 0.0000
245 G A 0.0000
246 L A 0.0000
247 R A -2.0001
248 F A -1.7439
249 L A 0.0000
250 Q A -2.6171
251 R A -2.8546
252 N A -1.6179
253 G A -1.5859
254 L A -0.9065
255 L A -1.5373
256 N A -2.0522
257 R A -1.7837
258 P A -0.7286
259 N A -0.0208
260 P A 0.8841
261 L A 2.4342
262 L A 2.5143
263 A A 1.7338
264 L A 2.1768
265 P A 0.3461
266 P A -0.4788
267 A A -0.9583
268 R A -2.3289
269 P A -1.7412
270 H A -2.0142
271 G A -1.9061
272 P A -1.9895
273 E A -3.6370
274 D A -4.0295
275 K A -4.1661
276 D A -3.8245
277 Q A -2.0050
278 A A -0.6378
279 V A 0.6108
280 E A -1.1662
281 S A -0.9900
282 A A -1.2911
283 Q A -2.2006
284 A A -1.7384
285 E A -2.6866
286 D A -2.5016
287 Y A -0.2803
288 S A -0.7448
289 Q A -1.0241
290 L A 0.2497
291 P A -0.9126
292 G A -1.7988
293 E A -2.9193
294 D A -3.3868
295 H A -2.7729
296 I A -1.6660
297 L A -2.3498
298 E A -2.9304
299 H A -2.1417
300 L A 0.0000
301 P A -1.4054
302 A A -1.6232
303 R A -2.5356
304 L A 0.0000
305 N A -2.1021
306 E A -2.8362
307 A A -2.1567
308 L A 0.0000
309 L A -0.5294
310 E A -1.7105
311 A A -1.2404
312 C A 0.0000
313 V A 0.3904
314 E A -1.7503
315 P A -0.9285
316 T A -0.4431
317 D A -0.2959
318 L A 1.7634
319 L A 1.8300
320 T A 0.1610
321 T A 0.6323
322 L A 1.1574
323 S A 0.3328
324 N A -0.5600
325 M A 0.6286
326 L A 1.2374
327 P A 0.5728
328 V A 0.4818
329 R A -0.2883
330 L A 0.9167
331 A A 0.8796
332 T A 0.8047
333 A A 1.2061
334 M A 1.7721
335 M A 1.8832
336 V A 1.6587
337 P A 1.2131
338 Y A 1.9671
339 T A 1.3479
340 L A 1.2968
341 P A 0.9382
342 L A 2.0048
343 E A 0.9582
344 S A 1.2158
345 A A 1.8099
346 L A 2.5416
347 S A 0.0000
348 F A 2.7631
349 T A 2.1115
350 I A 2.2800
351 R A 1.1571
352 L A 1.6921
353 L A 1.8845
354 E A -0.5560
355 W A 0.1145
356 L A 0.9014
357 P A -0.6892
358 D A -1.8757
359 V A -0.6437
360 P A -1.2568
361 E A -2.7801
362 D A 0.0000
363 I A -1.0894
364 R A -2.8405
365 W A -1.9586
366 M A -1.6175
367 K A -3.0310
368 E A -3.0304
369 Q A -1.6738
370 T A -1.3057
371 G A -1.3129
372 S A -0.6897
373 I A 1.1017
374 C A 1.1600
375 Q A 0.3168
376 Y A 0.6660
377 L A 1.3558
378 V A 0.7173
379 M A -0.5991
380 R A -2.2197
381 A A -1.5553
382 K A -2.8810
383 R A -3.8829
384 K A -3.4351
385 L A -1.4504
386 G A -2.3335
387 R A -2.8906
388 H A -1.6212
389 L A 0.0981
390 P A -0.5662
391 S A -0.8027
392 R A -1.0829
393 L A 0.0447
394 P A -1.0886
395 E A -2.0417
396 Q A -1.5653
397 V A 0.0736
398 E A -1.3794
399 L A -0.2118
400 R A -1.8113
401 R A -1.9537
402 V A -0.0202
403 Q A -0.5745
404 S A 0.2766
405 L A 1.0306
406 P A 0.8432
407 S A 0.9402
408 V A 1.8065
409 P A 1.3126
410 L A 1.8860
411 S A 1.0636
412 C A 1.0832
413 A A 0.3353
414 A A 0.1513
415 Y A 0.2796
416 R A -1.6611
417 E A -1.9553
418 A A -0.4509
419 L A 0.4504
420 P A 0.2933
421 G A -0.3584
422 W A 0.4587
423 M A 0.3938
424 R A -1.6023
425 N A -1.7846
426 N A -1.0073
427 L A 0.6291
428 S A 0.4484
429 L A 1.2301
430 G A 0.0658
431 D A -0.8648
432 A A -0.0417
433 L A 0.1727
434 A A -0.9943
435 K A -1.6079
436 W A -0.9092
437 E A -2.8132
438 E A -3.1026
439 C A -1.2219
440 Q A -1.7674
441 R A -2.5471
442 Q A -1.1422
443 L A 0.8237
444 L A 1.3605
445 L A 2.0347
446 G A 1.9244
447 L A 3.1578
448 F A 3.5324
449 C A 2.4643
450 T A 1.2346
451 N A 0.6279
452 V A 2.3649
453 A A 1.3796
454 F A 1.9601
455 P A 0.2008
456 P A -1.2552
457 E A -2.1475
458 A A -0.7176
459 L A -1.1647
460 R A -3.0574
461 M A -1.7489
462 R A -2.2504
463 A A -1.4063
464 P A -1.3321
465 A A -1.2706
466 D A -1.9590
467 P A -1.1664
468 A A -0.6861
469 P A -0.5545
470 A A -0.3892
471 P A -0.7323
472 A A -0.9991
473 D A -1.9479
474 P A -1.1860
475 A A -0.6432
476 S A -0.7761
477 P A -1.1560
478 Q A -2.1465
479 H A -1.8986
480 Q A -1.1619
481 L A 0.6588
482 A A 0.2528
483 G A -0.2262
484 P A -0.4939
485 A A 0.0179
486 P A 0.7622
487 L A 2.1323
488 L A 2.1074
489 S A 0.8957
490 T A 0.0403
491 P A -0.3573
492 A A -0.6183
493 P A -1.1510
494 E A -2.3393
495 A A -1.9363
496 R A -2.0059
497 P A 0.1588
498 V A 2.2209
499 I A 2.6577
500 G A 1.2425
501 A A 0.8663
502 L A 1.5361
503 G A 1.1611
504 L A 1.6496
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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 0.0621 6.6974 View CSV PDB
4.5 -0.0051 6.6974 View CSV PDB
5.0 -0.0924 6.6974 View CSV PDB
5.5 -0.1842 6.6974 View CSV PDB
6.0 -0.263 6.6974 View CSV PDB
6.5 -0.3169 6.6974 View CSV PDB
7.0 -0.3441 6.6974 View CSV PDB
7.5 -0.3515 6.6974 View CSV PDB
8.0 -0.3468 6.6974 View CSV PDB
8.5 -0.3341 6.6974 View CSV PDB
9.0 -0.3141 6.6974 View CSV PDB