Project name: 8a0535a9d996ce0

Status: done

Started: 2026-04-26 12:05:04
Chain sequence(s) A: ASMTGGQQMGREFVPVESMETTMRSPVFTDNSSPPAVPQAFQVAHLHAPTASGASTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGAPITYSTYGKFLADGGCSGGAYDIIMCDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIETIKGGRHLIFCHSKKKCDELAAKLSALGIHAVAYYRGLDVSVIPASGNVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTMPQDAVSRSQRRGRTSRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLTRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTHHHHHH
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8a0535a9d996ce0/tmp/folded.pdb                (00:05:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:23)
Show buried residues

Minimal score value
-3.9807
Maximal score value
2.2497
Average score
-0.5825
Total score value
-280.2058

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 A A -1.1603
2 S A -1.6285
3 M A -1.4622
4 T A -1.5245
5 G A -1.2273
6 G A -1.3584
7 Q A -2.0306
8 Q A -1.9922
9 M A -0.6330
10 G A -1.5438
11 R A -2.1745
12 E A -1.5336
13 F A 1.6063
14 V A 2.2497
15 P A 1.1249
16 V A 1.3105
17 E A -1.0839
18 S A -0.1998
19 M A -0.0106
20 E A -1.6721
21 T A -1.2492
22 T A -0.5733
23 M A -0.2645
24 R A -1.5612
25 S A -0.3637
26 P A 0.6721
27 V A 2.2360
28 F A 2.1465
29 T A 0.2448
30 D A -1.4243
31 N A -1.2236
32 S A -1.2099
33 S A -0.9018
34 P A -0.5588
35 P A -0.1917
36 A A -0.0337
37 V A -0.4033
38 P A -0.6947
39 Q A -1.3339
40 A A -1.0226
41 F A -1.0814
42 Q A -0.9169
43 V A -0.1230
44 A A 0.0000
45 H A -0.5904
46 L A 0.0000
47 H A -0.8779
48 A A -0.4901
49 P A -0.3877
50 T A -0.3213
51 A A -0.3405
52 S A -0.5077
53 G A -0.7174
54 A A -0.7046
55 S A -0.4819
56 T A 0.0000
57 K A -1.8281
58 V A 0.0000
59 P A 0.0000
60 A A -0.8030
61 A A -0.7369
62 Y A 0.0000
63 A A -0.7658
64 A A -0.6774
65 Q A -1.3519
66 G A -1.0864
67 Y A -0.7484
68 K A -0.7914
69 V A 0.0000
70 L A 0.0000
71 V A 0.0000
72 L A 0.0000
73 N A 0.0000
74 P A -0.2495
75 S A 0.2271
76 V A 0.7080
77 A A 0.4326
78 A A 0.2978
79 T A 0.0000
80 L A 0.3518
81 G A 0.3525
82 F A 0.3795
83 G A 0.0000
84 A A -0.3476
85 Y A -0.1532
86 M A 0.0000
87 S A -1.4578
88 K A -1.9181
89 A A -1.1088
90 H A -1.4824
91 G A -1.3744
92 V A -1.0710
93 D A -1.9377
94 P A 0.0000
95 N A 0.0000
96 I A 0.0000
97 R A -0.4206
98 T A 0.0000
99 G A -0.1011
100 V A 0.8293
101 R A -0.5936
102 T A -0.2796
103 I A 0.1230
104 T A -0.0662
105 T A -0.4564
106 G A -0.6610
107 A A -0.6993
108 P A -0.5985
109 I A 0.0000
110 T A 0.0000
111 Y A 0.0000
112 S A 0.0000
113 T A 0.0000
114 Y A 0.0000
115 G A -0.3451
116 K A -0.6464
117 F A 0.0000
118 L A 0.0000
119 A A -0.9586
120 D A -1.5547
121 G A -1.2892
122 G A 0.0000
123 C A -0.8209
124 S A -0.8050
125 G A -1.0933
126 G A -0.9522
127 A A -0.5704
128 Y A -0.6130
129 D A -1.0672
130 I A 0.0000
131 I A 0.0000
132 M A 0.0000
133 C A 0.0000
134 D A 0.0000
135 E A -0.7340
136 C A 0.0000
137 H A -0.4398
138 S A -0.5650
139 T A -0.3074
140 D A -0.9486
141 S A -0.4988
142 T A -0.4034
143 T A 0.0000
144 I A 0.0000
145 L A 0.0000
146 G A 0.0000
147 I A 0.0000
148 G A 0.0000
149 T A 0.0000
150 V A 0.0000
151 L A -0.7526
152 D A -0.8341
153 Q A -1.1600
154 A A 0.0000
155 E A -2.3943
156 T A -1.4545
157 A A -1.4711
158 G A -1.6035
159 A A 0.0000
160 R A -1.6535
161 L A 0.0000
162 V A 0.0000
163 V A 0.0000
164 L A 0.0000
165 A A 0.0000
166 T A 0.0000
167 A A -0.3267
168 T A -0.0615
169 P A -0.2422
170 P A 0.1120
171 G A -0.2591
172 S A 0.7437
173 V A 1.8643
174 T A 1.4080
175 V A 1.9927
176 P A 0.0013
177 H A -0.9094
178 P A -1.2789
179 N A -2.9691
180 I A 0.0000
181 E A -2.5525
182 E A -1.4233
183 V A -0.0400
184 A A 0.1159
185 L A 0.0000
186 S A -0.9354
187 N A -1.9842
188 T A -1.3342
189 G A -1.8080
190 E A -2.2242
191 I A 0.0000
192 P A -1.1944
193 F A 0.0000
194 Y A -0.1198
195 G A -0.8376
196 K A -1.2235
197 A A 0.0000
198 I A 0.0000
199 P A -1.5962
200 I A -1.6214
201 E A -2.6235
202 T A -1.3684
203 I A 0.0000
204 K A -2.8687
205 G A -2.4485
206 G A -1.8997
207 R A -1.9058
208 H A 0.0000
209 L A 0.0000
210 I A 0.0000
211 F A 0.0000
212 C A 0.0000
213 H A -0.5401
214 S A -1.2320
215 K A -2.6111
216 K A -3.1427
217 K A -2.5631
218 C A 0.0000
219 D A -2.5962
220 E A -3.1199
221 L A 0.0000
222 A A -1.1525
223 A A -1.2153
224 K A -1.3086
225 L A 0.0000
226 S A -0.5688
227 A A -0.2006
228 L A -0.1585
229 G A -0.7255
230 I A 0.0000
231 H A -1.6394
232 A A -0.7653
233 V A 0.0431
234 A A -0.4317
235 Y A 0.0000
236 Y A -1.3886
237 R A -2.2039
238 G A -1.3207
239 L A -0.6462
240 D A -1.3549
241 V A -0.0577
242 S A 0.0948
243 V A 0.6969
244 I A 0.0000
245 P A -0.1338
246 A A -0.2274
247 S A -0.7755
248 G A -1.4388
249 N A -2.3036
250 V A 0.0000
251 V A 0.0000
252 V A 0.0000
253 V A 0.0000
254 A A 0.0000
255 T A -0.6196
256 D A -0.5454
257 A A -0.6546
258 L A 0.0000
259 M A -0.0914
260 T A -0.1730
261 G A -0.3271
262 F A 0.1464
263 T A -0.1737
264 G A -0.6171
265 D A -1.5993
266 F A 0.0000
267 D A -2.6078
268 S A 0.0000
269 V A 0.0000
270 I A 0.0000
271 D A 0.0000
272 C A 0.0000
273 N A 0.0000
274 T A 0.0346
275 C A 0.3187
276 V A 0.7574
277 T A 0.0295
278 Q A -0.7723
279 T A -0.8169
280 V A -0.9721
281 D A -1.6240
282 F A -0.3449
283 S A -0.4997
284 L A 0.1831
285 D A -1.0402
286 P A 0.0000
287 T A 0.0000
288 F A 0.0000
289 T A -1.0500
290 I A 0.0000
291 E A -1.8019
292 T A -0.6321
293 T A -0.1630
294 T A 0.2557
295 M A 0.0927
296 P A -0.4877
297 Q A 0.0000
298 D A -0.6286
299 A A 0.0000
300 V A -0.0173
301 S A -0.3876
302 R A 0.0000
303 S A 0.1425
304 Q A -0.4987
305 R A 0.0000
306 R A 0.0000
307 G A -0.7618
308 R A -1.0125
309 T A 0.0000
310 S A 0.0000
311 R A -3.3745
312 G A -2.8041
313 R A -3.9729
314 R A -3.9807
315 G A 0.0000
316 I A -1.1757
317 Y A 0.0000
318 R A 0.0000
319 F A 0.1173
320 V A 0.0000
321 T A -0.3609
322 P A -0.5579
323 G A -1.0419
324 E A -0.9939
325 R A -1.0361
326 P A -0.5289
327 S A 0.0000
328 G A 0.2686
329 M A 0.7895
330 F A 0.0000
331 D A -0.0810
332 S A 0.0000
333 S A 0.0000
334 V A -0.2362
335 L A 0.0000
336 C A 0.0000
337 E A -0.4672
338 C A 0.0000
339 Y A 0.0000
340 D A 0.0000
341 A A 0.0000
342 G A 0.0000
343 C A -0.2588
344 A A 0.0000
345 W A 0.2162
346 Y A -0.6256
347 E A -1.7022
348 L A 0.0000
349 T A -0.8873
350 P A -0.7396
351 A A -0.4667
352 E A -0.8807
353 T A 0.0000
354 S A -0.1822
355 V A 0.9629
356 R A 0.0000
357 L A 0.0000
358 R A -0.5703
359 A A -0.4003
360 Y A 0.0000
361 L A -0.3792
362 N A -1.1900
363 T A -0.5305
364 P A -0.4428
365 G A -0.4940
366 L A 0.0000
367 P A 0.0000
368 V A 1.5805
369 C A 0.0000
370 Q A 0.0447
371 D A -1.2686
372 H A 0.0000
373 L A 0.0000
374 E A -2.3559
375 F A 0.0000
376 W A 0.0000
377 E A -1.3068
378 S A -0.7366
379 V A 0.0000
380 F A 0.0000
381 T A -0.2633
382 G A -0.1579
383 L A 0.0000
384 T A -0.5118
385 H A -0.9975
386 I A -0.4922
387 D A -1.0541
388 A A -0.7332
389 H A -1.1713
390 F A -0.8535
391 L A -0.5732
392 S A -1.0763
393 Q A -1.5125
394 T A 0.0000
395 K A -1.5729
396 Q A -1.7702
397 A A -1.5208
398 G A -1.2927
399 D A -1.6073
400 N A -1.4069
401 F A 0.0000
402 P A 0.0000
403 Y A 0.0000
404 L A 0.0000
405 V A 0.0000
406 A A 0.0000
407 Y A 0.0000
408 Q A 0.0000
409 A A 0.0000
410 T A 0.0000
411 V A 0.0000
412 C A 0.0000
413 A A -1.3659
414 R A -2.1541
415 A A -1.4870
416 Q A -1.9653
417 A A 0.0000
418 P A -1.0492
419 P A 0.0000
420 P A 0.0000
421 S A -1.0290
422 W A -0.8334
423 D A -2.1698
424 Q A -2.2472
425 M A -1.4744
426 W A 0.0000
427 K A -2.3820
428 C A -1.4418
429 L A 0.0000
430 T A -2.0800
431 R A -2.5007
432 L A -1.7686
433 K A -2.5406
434 P A -1.5678
435 T A -1.2743
436 L A -1.7740
437 H A -1.6980
438 G A -1.3838
439 P A -1.1630
440 T A 0.0000
441 P A 0.0000
442 L A 0.0000
443 L A 0.0000
444 Y A 0.0000
445 R A -0.9348
446 L A -0.5400
447 G A -1.0162
448 A A -0.6749
449 V A -0.7614
450 Q A -1.6427
451 N A -1.6160
452 E A -2.1432
453 V A -0.5880
454 T A 0.0273
455 L A 0.3254
456 T A -0.1107
457 H A -0.3675
458 P A -0.5533
459 I A -0.1799
460 T A 0.0000
461 K A -1.2393
462 Y A -0.2052
463 I A 0.0000
464 M A -0.0626
465 A A -0.1042
466 C A -0.4954
467 M A 0.0000
468 S A -0.7224
469 A A -1.3498
470 D A -2.4723
471 L A 0.0000
472 E A -1.2867
473 V A 0.4666
474 V A 1.3619
475 T A -0.0623
476 H A -1.3843
477 H A -2.2119
478 H A -2.7052
479 H A -2.7054
480 H A -2.4076
481 H A -1.9138
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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 -0.3166 5.378 View CSV PDB
4.5 -0.368 5.2709 View CSV PDB
5.0 -0.4282 5.1566 View CSV PDB
5.5 -0.4853 5.0398 View CSV PDB
6.0 -0.5279 4.9222 View CSV PDB
6.5 -0.5518 4.8049 View CSV PDB
7.0 -0.5612 4.6886 View CSV PDB
7.5 -0.563 4.5758 View CSV PDB
8.0 -0.5602 4.4729 View CSV PDB
8.5 -0.552 4.3918 View CSV PDB
9.0 -0.5365 4.3426 View CSV PDB