Project name: 2494c183d1305f5

Status: done

Started: 2026-03-17 10:04:35
Chain sequence(s) A: MTIPISLAKLNSSADTHSALEVFNLQKVASSARRGKFGIAERIAALNLLKETIQRREPEIIAALAADFRKPASEVKLTEIFPVLQEINHAKRNLKDWMKPRRVRAALSVAGTRAGLRYEPKGVCLIIAPWNYPFNLSFGPLVSALAAGNSVVIKPSELTPHTATLIGSIVREAFSVDLVAVVEGDAAVSQELLALPFDHIFFTGSPRVGKLVMEAASKTLASVTLELGGKSPTIIGPTANLPKAARNIVWGKFSNNGQTCIAPDHVFVHRCIAQKFNEILVKEIVRVYGKDFAAQRRSADYCRIVNDQHFNRINKLLTDAKAKGAKILQGGQVDATERLVVPTVLSNVTAAMDINHEEIFGPLLPIIEYDDIDSVIKRVNDGDKPLALYVFSEDKQFVNNIVARTSSGSVGVNLSVVHFLHPNLPFGGVNNSGIGSAHGVYGFRAFSHEKPVLIDKFSITHWLFPPYTKKVKQLIGITVKYLS
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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2494c183d1305f5/tmp/folded.pdb                (00:06:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:23)
Show buried residues

Minimal score value
-3.8345
Maximal score value
2.6796
Average score
-0.6506
Total score value
-314.2394

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 1.4832
2 T A 1.6032
3 I A 2.5808
4 P A 1.9295
5 I A 2.6796
6 S A 1.4843
7 L A 1.6222
8 A A 0.0687
9 K A -1.1088
10 L A -0.3774
11 N A -1.3132
12 S A -1.0929
13 S A -0.8526
14 A A -1.1445
15 D A -2.1019
16 T A -1.3203
17 H A -0.9881
18 S A -0.2929
19 A A -0.3028
20 L A 0.3772
21 E A -1.1606
22 V A 0.0000
23 F A 0.0000
24 N A -0.3841
25 L A 0.3408
26 Q A 0.0000
27 K A -0.6672
28 V A 1.1651
29 A A 0.2293
30 S A -0.7090
31 S A -0.7124
32 A A -0.7427
33 R A -1.6260
34 R A -2.5636
35 G A -2.1927
36 K A -2.4951
37 F A -1.4440
38 G A -1.0715
39 I A -0.2961
40 A A -0.4615
41 E A -0.9965
42 R A 0.0000
43 I A -0.3132
44 A A -0.0665
45 A A 0.0000
46 L A 0.0000
47 N A -0.6211
48 L A -0.1238
49 L A 0.0000
50 K A -1.5150
51 E A -2.1449
52 T A -1.9059
53 I A 0.0000
54 Q A -2.2726
55 R A -3.0249
56 R A -2.0870
57 E A -1.6628
58 P A -1.3149
59 E A -1.5112
60 I A 0.0000
61 I A -0.5046
62 A A -0.5951
63 A A 0.0000
64 L A 0.0000
65 A A -0.9605
66 A A -0.6266
67 D A 0.0000
68 F A 0.0000
69 R A -2.0453
70 K A 0.0000
71 P A 0.0000
72 A A -0.6248
73 S A -0.5273
74 E A 0.0000
75 V A 0.0000
76 K A -0.2676
77 L A 0.5852
78 T A 0.3772
79 E A 0.0000
80 I A 0.0000
81 F A 0.8726
82 P A 0.0000
83 V A 0.0000
84 L A -0.1517
85 Q A -0.1841
86 E A 0.0000
87 I A 0.0000
88 N A -1.2057
89 H A -1.2971
90 A A 0.0000
91 K A -1.7874
92 R A -2.8802
93 N A -2.4930
94 L A 0.0000
95 K A -3.3370
96 D A -3.5853
97 W A 0.0000
98 M A -2.2649
99 K A -3.3547
100 P A -2.5278
101 R A -2.4469
102 R A -2.6372
103 V A -0.9079
104 R A -1.8511
105 A A -0.5434
106 A A 0.4884
107 L A 1.6623
108 S A 1.4609
109 V A 0.9027
110 A A 0.5972
111 G A 0.0421
112 T A -0.7565
113 R A -1.6959
114 A A -0.6758
115 G A -1.3361
116 L A -1.8350
117 R A -3.0712
118 Y A -2.5751
119 E A -2.5239
120 P A 0.0000
121 K A -1.4811
122 G A 0.0000
123 V A 0.0000
124 C A 0.0000
125 L A 0.0000
126 I A 0.0000
127 I A 0.0000
128 A A 0.0000
129 P A -0.0210
130 W A 0.1270
131 N A 0.0000
132 Y A 0.1703
133 P A 0.0000
134 F A 0.0000
135 N A 0.0000
136 L A 0.0000
137 S A 0.0000
138 F A 0.0000
139 G A -0.0921
140 P A 0.0000
141 L A 0.0000
142 V A 0.0000
143 S A 0.0000
144 A A 0.0000
145 L A 0.0000
146 A A 0.0000
147 A A 0.0000
148 G A 0.0000
149 N A 0.0000
150 S A 0.0000
151 V A 0.0000
152 V A 0.0000
153 I A 0.0000
154 K A 0.0000
155 P A 0.0000
156 S A -0.7534
157 E A -1.4765
158 L A -0.2032
159 T A 0.0000
160 P A -0.8492
161 H A -1.0205
162 T A 0.0000
163 A A 0.0000
164 T A -0.6200
165 L A 0.0000
166 I A 0.0000
167 G A 0.0000
168 S A -1.1491
169 I A 0.0000
170 V A 0.0000
171 R A -2.7773
172 E A -2.6086
173 A A 0.0000
174 F A -0.7787
175 S A -0.6931
176 V A -0.3197
177 D A -0.1216
178 L A 0.0000
179 V A 0.0000
180 A A 0.0000
181 V A -0.1421
182 V A -0.2594
183 E A -1.1473
184 G A -1.4142
185 D A -1.9787
186 A A -1.2513
187 A A -1.2075
188 V A -1.4401
189 S A -1.5239
190 Q A -2.0351
191 E A -2.0269
192 L A 0.0000
193 L A 0.0000
194 A A -0.9367
195 L A -0.5328
196 P A -0.5473
197 F A 0.0000
198 D A -0.9811
199 H A 0.0000
200 I A 0.0000
201 F A 0.0000
202 F A 0.0000
203 T A 0.0000
204 G A -0.3007
205 S A -0.9532
206 P A -1.4630
207 R A -2.0284
208 V A -0.6922
209 G A 0.0000
210 K A -2.0178
211 L A -0.7181
212 V A 0.0000
213 M A -0.5919
214 E A -1.8853
215 A A 0.0000
216 A A 0.0000
217 S A -0.8027
218 K A -1.6847
219 T A -0.5658
220 L A 0.6211
221 A A 0.0639
222 S A 0.1273
223 V A 0.4628
224 T A 0.0000
225 L A 0.0000
226 E A 0.0000
227 L A 0.0000
228 G A 0.0000
229 G A -1.2945
230 K A -1.2863
231 S A 0.0000
232 P A 0.0000
233 T A 0.0000
234 I A 0.0000
235 I A 0.0000
236 G A 0.0000
237 P A -0.9593
238 T A -1.2972
239 A A -1.4613
240 N A -1.7545
241 L A 0.0000
242 P A -1.9074
243 K A -2.2535
244 A A 0.0000
245 A A 0.0000
246 R A -2.5821
247 N A -1.2196
248 I A 0.0000
249 V A 0.0000
250 W A -0.1188
251 G A 0.0000
252 K A 0.0000
253 F A 0.0000
254 S A -0.1569
255 N A 0.0000
256 N A 0.0000
257 G A 0.0000
258 Q A 0.0000
259 T A 0.0000
260 C A 0.0162
261 I A 0.0000
262 A A 0.0000
263 P A 0.0000
264 D A 0.0000
265 H A 0.0000
266 V A 0.0000
267 F A 0.0000
268 V A 0.0000
269 H A -1.8836
270 R A -2.8587
271 C A -0.9725
272 I A -1.1011
273 A A 0.0000
274 Q A -2.6072
275 K A -2.7638
276 F A 0.0000
277 N A -1.7271
278 E A -2.5135
279 I A -1.9287
280 L A 0.0000
281 V A -1.2184
282 K A -2.6098
283 E A -2.0165
284 I A 0.0000
285 V A -1.5338
286 R A -2.2664
287 V A -1.0316
288 Y A 0.0000
289 G A -1.7107
290 K A -2.2786
291 D A -1.4875
292 F A -0.7745
293 A A -0.9313
294 A A -1.2930
295 Q A 0.0000
296 R A -2.0492
297 R A -2.4128
298 S A -1.6144
299 A A -1.6832
300 D A -2.2771
301 Y A 0.0000
302 C A 0.0000
303 R A 0.0000
304 I A 0.0000
305 V A 0.0000
306 N A -1.6301
307 D A -3.0718
308 Q A -2.7728
309 H A -2.0424
310 F A 0.0000
311 N A -2.9054
312 R A -2.1587
313 I A 0.0000
314 N A -1.8242
315 K A -2.3478
316 L A 0.0000
317 L A 0.0000
318 T A -1.4320
319 D A -1.6621
320 A A 0.0000
321 K A -2.2854
322 A A -1.4343
323 K A -2.1157
324 G A -1.9402
325 A A 0.0000
326 K A -2.2221
327 I A -0.7112
328 L A 0.0111
329 Q A -0.6546
330 G A -0.3226
331 G A -0.5518
332 Q A -0.8707
333 V A -0.5299
334 D A -0.8388
335 A A -1.0951
336 T A -0.7756
337 E A -1.3827
338 R A -1.6374
339 L A 0.0000
340 V A 0.0000
341 V A 0.0000
342 P A 0.0000
343 T A 0.0000
344 V A 0.0000
345 L A 0.0000
346 S A -1.2295
347 N A -2.0302
348 V A -1.2598
349 T A -0.5831
350 A A -0.2833
351 A A -0.5592
352 M A 0.0000
353 D A -1.9596
354 I A 0.0000
355 N A -1.3219
356 H A -2.1044
357 E A -2.1606
358 E A -1.3178
359 I A 0.0000
360 F A -0.0915
361 G A 0.0000
362 P A 0.0000
363 L A 0.0000
364 L A 0.0000
365 P A 0.0000
366 I A 0.0000
367 I A -0.6617
368 E A -2.0261
369 Y A 0.0000
370 D A -3.3424
371 D A -3.1331
372 I A -1.8912
373 D A -2.5681
374 S A -2.3672
375 V A 0.0000
376 I A 0.0000
377 K A -3.5462
378 R A -3.1341
379 V A 0.0000
380 N A -3.8055
381 D A -3.8345
382 G A -3.4250
383 D A -3.4430
384 K A -2.6745
385 P A 0.0000
386 L A 0.0000
387 A A 0.0000
388 L A 0.0000
389 Y A 0.0000
390 V A 0.0000
391 F A 0.0000
392 S A 0.0000
393 E A -3.0058
394 D A -3.1036
395 K A -3.3330
396 Q A -2.6906
397 F A -1.6777
398 V A 0.0000
399 N A -1.5748
400 N A -1.1812
401 I A 0.0000
402 V A 0.4367
403 A A -0.2365
404 R A -1.3289
405 T A -0.9233
406 S A -0.7922
407 S A -0.6496
408 G A -0.2586
409 S A 0.4044
410 V A 0.9880
411 G A 0.0000
412 V A 0.5415
413 N A -0.3472
414 L A 0.2695
415 S A 0.0000
416 V A 0.7500
417 V A 0.7999
418 H A 0.0000
419 F A 0.3105
420 L A 0.2848
421 H A -0.6367
422 P A -0.6803
423 N A -1.0814
424 L A -0.1536
425 P A -0.1700
426 F A 0.0000
427 G A 0.1460
428 G A -0.2617
429 V A -0.4991
430 N A -1.5607
431 N A -2.0589
432 S A 0.0000
433 G A 0.0000
434 I A 0.5804
435 G A -0.0607
436 S A -0.0023
437 A A 0.0000
438 H A -0.2824
439 G A 0.0000
440 V A -0.1829
441 Y A -0.0702
442 G A 0.0000
443 F A 0.0000
444 R A -1.4316
445 A A -0.7787
446 F A 0.0000
447 S A 0.0000
448 H A -2.7175
449 E A -3.0506
450 K A -2.8276
451 P A -1.1474
452 V A -0.1762
453 L A 0.9983
454 I A 0.0064
455 D A -1.4780
456 K A -1.4792
457 F A 0.6804
458 S A 0.0000
459 I A 1.0206
460 T A 0.8705
461 H A 0.6956
462 W A 1.4738
463 L A 1.2035
464 F A 2.0306
465 P A 0.9543
466 P A 0.3269
467 Y A 0.5113
468 T A -1.1255
469 K A -2.9172
470 K A -2.8418
471 V A -0.9560
472 K A -2.1021
473 Q A -2.0499
474 L A -0.4733
475 I A 0.3039
476 G A 0.0304
477 I A 0.9578
478 T A 1.3366
479 V A 1.7151
480 K A 0.2574
481 Y A 1.6261
482 L A 1.6932
483 S A 0.7180
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6799 5.6127 View CSV PDB
4.5 -0.7292 5.6313 View CSV PDB
5.0 -0.7846 5.6769 View CSV PDB
5.5 -0.8329 5.7607 View CSV PDB
6.0 -0.8611 5.8666 View CSV PDB
6.5 -0.863 5.9615 View CSV PDB
7.0 -0.8419 6.0329 View CSV PDB
7.5 -0.8063 6.0889 View CSV PDB
8.0 -0.7625 6.1384 View CSV PDB
8.5 -0.7114 6.1854 View CSV PDB
9.0 -0.6519 6.2308 View CSV PDB