Project name: 2fbe49ffa411c5b

Status: done

Started: 2026-04-28 20:04:24
Chain sequence(s) A: MEAGPPGSARPAEPGPCLSGQRGADHTASASLQSVAGTEPGRHPQAVAAVLPAGGCGERMGVPTPKQFCPILERPLISYTLQALERVCWIKDIVVAVTGENMEVMKSIIQKYQHKRISLVEAGVTRHRSIFNGLKALAEDQINSKLSKPEVVIIHDAVRPFVEEGVLLKVVTAAKEHGAAGAIRPLVSTVVSPSADGCLDYSLERARHRASEMPQAFLFDVIYEAYQQCSDYDLEFGTECLQLALKYCCTKAKLVEGSPDLWKVTYKRDLYAAESIIKERISQEICVVMDTEEDNKHVGHLLEEVLKSELNHVKVTSEALGHAGRHLQQIILDQCYNFVCVNVTTSDFQETQKLLSMLEESSLCILYPVVVVSVHFLDFKLVPPSQKMENLMQIREFAKEVKERNILLYGLLISYPQDDQKLQESLRQGAIIIASLIKERNSGLIGQLLIARRTQKITYFLKHLFAYLNCALCPRCCVW
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2fbe49ffa411c5b/tmp/folded.pdb                (00:08:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:17)
Show buried residues

Minimal score value
-4.4454
Maximal score value
2.8615
Average score
-0.8289
Total score value
-397.0593

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 0.1951
2 E A -1.3938
3 A A -0.8976
4 G A -1.0693
5 P A -0.7176
6 P A -0.7256
7 G A -0.9960
8 S A -1.0358
9 A A -1.1294
10 R A -2.2616
11 P A -1.5796
12 A A -1.4888
13 E A -2.3486
14 P A -1.3367
15 G A -1.0042
16 P A -0.2114
17 C A 1.1142
18 L A 1.4216
19 S A 0.0197
20 G A -1.0369
21 Q A -2.3004
22 R A -2.7622
23 G A -1.9699
24 A A -1.7264
25 D A -2.3626
26 H A -1.8844
27 T A -0.9497
28 A A -0.3174
29 S A -0.2111
30 A A 0.0373
31 S A 0.2184
32 L A 0.8331
33 Q A -0.2544
34 S A 0.3508
35 V A 1.3532
36 A A 0.3185
37 G A -0.6696
38 T A -1.1624
39 E A -2.5192
40 P A -1.9714
41 G A -2.2620
42 R A -3.1038
43 H A -2.2400
44 P A -2.0054
45 Q A -2.3695
46 A A -2.0235
47 V A 0.0000
48 A A 0.0000
49 A A 0.0000
50 V A 0.0000
51 L A 0.0000
52 P A -0.6198
53 A A 0.0000
54 G A -0.5807
55 G A -0.2802
56 C A -0.3955
57 G A 0.0000
58 E A -2.6765
59 R A -2.8170
60 M A 0.0000
61 G A -1.6222
62 V A -0.7979
63 P A -0.4467
64 T A -0.3475
65 P A -0.4092
66 K A -0.9674
67 Q A 0.0000
68 F A 0.0000
69 C A 0.0000
70 P A -1.0234
71 I A 0.0000
72 L A 0.0000
73 E A -1.8393
74 R A 0.0000
75 P A -0.5878
76 L A 0.0000
77 I A 0.0000
78 S A 0.0000
79 Y A 0.0000
80 T A 0.0000
81 L A 0.0000
82 Q A -1.0766
83 A A 0.0000
84 L A 0.0000
85 E A -1.7837
86 R A -2.0659
87 V A 0.0000
88 C A -0.4141
89 W A 0.0000
90 I A 0.0000
91 K A -2.1955
92 D A -1.9594
93 I A 0.0000
94 V A 0.0000
95 V A 0.0000
96 A A 0.0000
97 V A 0.0000
98 T A -1.1958
99 G A -1.8654
100 E A -2.3598
101 N A 0.0000
102 M A -1.7310
103 E A -2.2542
104 V A -0.8232
105 M A 0.0000
106 K A -2.4304
107 S A -1.9363
108 I A 0.0000
109 I A -2.1563
110 Q A -2.8831
111 K A -2.6411
112 Y A -1.5889
113 Q A -2.4651
114 H A 0.0000
115 K A -2.6793
116 R A -2.2121
117 I A -1.0408
118 S A -0.5396
119 L A -0.2167
120 V A -0.8206
121 E A -1.9628
122 A A -0.9309
123 G A -0.2352
124 V A 0.9093
125 T A 0.0006
126 R A -0.7923
127 H A 0.0000
128 R A -1.1790
129 S A 0.0000
130 I A 0.0000
131 F A -0.7318
132 N A -1.2550
133 G A 0.0000
134 L A 0.0000
135 K A -1.8221
136 A A -1.8359
137 L A 0.0000
138 A A -2.2436
139 E A -3.0072
140 D A -3.2077
141 Q A -2.1778
142 I A -0.0091
143 N A -1.6303
144 S A -2.0919
145 K A -2.4265
146 L A -2.3369
147 S A -2.3334
148 K A -2.9812
149 P A 0.0000
150 E A -2.7769
151 V A 0.0000
152 V A 0.0000
153 I A 0.0000
154 I A 0.0000
155 H A 0.0000
156 D A 0.0000
157 A A 0.0000
158 V A 0.0000
159 R A 0.0000
160 P A 0.0000
161 F A 0.0000
162 V A 0.0000
163 E A -1.5038
164 E A -1.7551
165 G A -1.1726
166 V A 0.0000
167 L A 0.0000
168 L A -0.9297
169 K A -1.8908
170 V A 0.0000
171 V A 0.0000
172 T A -1.5644
173 A A -1.6072
174 A A 0.0000
175 K A -2.4484
176 E A -2.6577
177 H A -2.3294
178 G A 0.0000
179 A A 0.0000
180 A A 0.0000
181 G A 0.0000
182 A A 0.0000
183 I A 0.0000
184 R A -0.9396
185 P A -0.9631
186 L A -0.2027
187 V A 1.3989
188 S A 0.6977
189 T A 0.2808
190 V A 1.0284
191 V A 1.3194
192 S A 0.6900
193 P A -0.0703
194 S A -0.6631
195 A A -0.9847
196 D A -1.8835
197 G A -1.0333
198 C A 0.1114
199 L A 1.0121
200 D A -0.5522
201 Y A 1.0744
202 S A 0.4783
203 L A -0.5689
204 E A -2.6883
205 R A -2.9630
206 A A -2.3979
207 R A -3.1858
208 H A -2.5318
209 R A -1.8906
210 A A -0.6195
211 S A -0.7067
212 E A -0.8273
213 M A 0.0000
214 P A 0.0000
215 Q A 0.0000
216 A A 0.0000
217 F A 0.0000
218 L A -1.1736
219 F A 0.0000
220 D A -2.3503
221 V A -0.7218
222 I A 0.0000
223 Y A -1.5989
224 E A -2.6239
225 A A 0.0000
226 Y A 0.0000
227 Q A -2.3529
228 Q A -2.4445
229 C A -1.4623
230 S A -1.1223
231 D A -1.4809
232 Y A 0.4485
233 D A 0.0000
234 L A -0.4492
235 E A -0.6553
236 F A 1.0852
237 G A 0.1157
238 T A -0.2777
239 E A -0.5992
240 C A 0.0000
241 L A 0.0000
242 Q A -1.2349
243 L A 0.0000
244 A A 0.0000
245 L A -0.5141
246 K A -1.5338
247 Y A -0.9139
248 C A -0.5150
249 C A 0.1630
250 T A -0.6755
251 K A -1.8967
252 A A 0.0000
253 K A -1.7277
254 L A -0.6597
255 V A -1.1018
256 E A -2.1705
257 G A 0.0000
258 S A -0.8469
259 P A -0.6716
260 D A -0.5845
261 L A 0.0000
262 W A -0.5756
263 K A -1.0094
264 V A 0.0000
265 T A -1.3208
266 Y A -1.4859
267 K A -1.8667
268 R A -1.8282
269 D A -1.0581
270 L A -0.4677
271 Y A 0.3935
272 A A -0.0788
273 A A 0.0000
274 E A -0.5782
275 S A -1.1574
276 I A -0.8210
277 I A 0.0000
278 K A -2.6116
279 E A -3.4808
280 R A -3.1038
281 I A 0.0000
282 S A 0.0000
283 Q A -2.3120
284 E A -2.0366
285 I A 0.0000
286 C A 0.0000
287 V A 0.0000
288 V A 0.0000
289 M A -0.8263
290 D A -1.8715
291 T A -2.4294
292 E A -3.7974
293 E A -4.3460
294 D A -4.1317
295 N A -3.5174
296 K A -3.7958
297 H A -2.4780
298 V A -1.0264
299 G A 0.0000
300 H A -1.7601
301 L A -1.3655
302 L A 0.0000
303 E A -1.5563
304 E A -2.5028
305 V A 0.0000
306 L A 0.0000
307 K A -2.9035
308 S A -2.2338
309 E A -2.0341
310 L A 0.0000
311 N A -2.6401
312 H A -2.3213
313 V A -2.0797
314 K A -2.4515
315 V A -1.6546
316 T A -0.6595
317 S A -0.2597
318 E A -0.4742
319 A A -0.7607
320 L A -0.8031
321 G A -1.0054
322 H A -1.4663
323 A A -1.5480
324 G A -2.0985
325 R A -3.1748
326 H A -2.5390
327 L A 0.0000
328 Q A -2.2572
329 Q A -2.2921
330 I A 0.0000
331 I A -0.9447
332 L A -0.3507
333 D A -1.9178
334 Q A -1.4434
335 C A 0.0000
336 Y A 0.0000
337 N A 0.0000
338 F A 0.0000
339 V A 0.0000
340 C A 0.0000
341 V A 0.0000
342 N A 0.0000
343 V A -0.6127
344 T A -0.6521
345 T A -0.4268
346 S A -0.6200
347 D A -0.8286
348 F A 0.0000
349 Q A -1.2626
350 E A 0.0000
351 T A 0.0000
352 Q A -1.1056
353 K A -1.4340
354 L A 0.0000
355 L A 0.0000
356 S A -1.1427
357 M A -1.1442
358 L A 0.0000
359 E A -1.9881
360 E A -2.1531
361 S A -1.0072
362 S A -0.5075
363 L A 0.0000
364 C A -0.4402
365 I A -0.2486
366 L A -0.1441
367 Y A -0.1057
368 P A 0.0000
369 V A 0.0000
370 V A 0.0000
371 V A 0.0000
372 V A 0.0000
373 S A 0.0000
374 V A 0.0000
375 H A 0.0000
376 F A 0.5225
377 L A 0.0000
378 D A 0.2105
379 F A 0.5192
380 K A -0.6069
381 L A 1.2207
382 V A 0.7413
383 P A -0.1165
384 P A -0.7316
385 S A -1.4340
386 Q A -2.1846
387 K A -1.6263
388 M A -1.6735
389 E A -2.8431
390 N A -2.5566
391 L A 0.0000
392 M A -1.7637
393 Q A -2.3587
394 I A 0.0000
395 R A -3.5673
396 E A -3.7241
397 F A -2.5812
398 A A 0.0000
399 K A -4.4454
400 E A -4.4027
401 V A 0.0000
402 K A -3.7842
403 E A -4.1388
404 R A -3.5620
405 N A -2.3837
406 I A 0.0000
407 L A 0.0000
408 L A 0.0000
409 Y A 0.0000
410 G A 0.0000
411 L A 0.0000
412 L A 0.0000
413 I A 0.0000
414 S A 0.0000
415 Y A -0.5832
416 P A -1.7234
417 Q A -2.5904
418 D A -3.1870
419 D A -3.8915
420 Q A -3.7462
421 K A -4.0311
422 L A 0.0000
423 Q A -3.5164
424 E A -4.0902
425 S A 0.0000
426 L A 0.0000
427 R A -1.9518
428 Q A -1.1848
429 G A 0.0000
430 A A 0.0000
431 I A 1.3335
432 I A 0.8961
433 I A 0.0000
434 A A -0.1588
435 S A -0.6537
436 L A 0.0000
437 I A 0.0000
438 K A -3.1790
439 E A -3.0007
440 R A 0.0000
441 N A -1.5313
442 S A -0.9320
443 G A -0.6202
444 L A -0.3198
445 I A -0.8957
446 G A -1.8322
447 Q A -0.7856
448 L A 0.1172
449 L A 0.6250
450 I A 0.5631
451 A A 0.0000
452 R A -2.3894
453 R A -3.6887
454 T A -2.4462
455 Q A -2.0974
456 K A -1.5184
457 I A 0.4320
458 T A 0.3355
459 Y A 1.7134
460 F A 2.6005
461 L A 2.2461
462 K A 0.7525
463 H A 1.0206
464 L A 2.2557
465 F A 2.6194
466 A A 1.4231
467 Y A 2.5231
468 L A 2.3999
469 N A 1.1991
470 C A 1.7970
471 A A 1.6364
472 L A 1.9077
473 C A 1.0484
474 P A -0.0687
475 R A -0.9600
476 C A 0.6894
477 C A 1.7599
478 V A 2.8615
479 W A 2.1972
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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 -0.7467 4.761 View CSV PDB
4.5 -0.8141 4.7803 View CSV PDB
5.0 -0.8984 4.8295 View CSV PDB
5.5 -0.9815 4.9283 View CSV PDB
6.0 -1.0446 5.0756 View CSV PDB
6.5 -1.0745 5.2462 View CSV PDB
7.0 -1.0695 5.4176 View CSV PDB
7.5 -1.0397 5.5845 View CSV PDB
8.0 -0.9967 5.7487 View CSV PDB
8.5 -0.946 5.911 View CSV PDB
9.0 -0.8892 6.0704 View CSV PDB