Project name: 3b670425a471544

Status: done

Started: 2026-03-13 10:57:15
Chain sequence(s) A: MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3b670425a471544/tmp/folded.pdb                (00:10:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:39)
Show buried residues

Minimal score value
-3.6907
Maximal score value
2.3374
Average score
-0.7628
Total score value
-381.402

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 0.6347
2 S A -0.2204
3 R A -0.8519
4 L A 0.4951
5 E A -0.7780
6 R A -0.4862
7 L A 0.7530
8 T A -0.1117
9 S A -0.0288
10 L A 0.5910
11 N A 0.3616
12 V A 2.3032
13 V A 2.3374
14 A A 0.5398
15 G A -0.4250
16 S A -0.8908
17 D A -1.6781
18 L A -0.4050
19 R A -0.5049
20 R A 0.0000
21 T A 0.0000
22 S A 0.0000
23 I A 0.0000
24 I A 0.0000
25 G A 0.0000
26 T A 0.0000
27 I A 0.0000
28 G A 0.0000
29 P A -1.4874
30 K A -2.3628
31 T A 0.0000
32 N A -1.2700
33 N A -1.6776
34 P A 0.0000
35 E A -1.8496
36 T A -1.3363
37 L A 0.0000
38 V A -1.0454
39 A A -0.7640
40 L A 0.0000
41 R A -0.9973
42 K A -1.5406
43 A A -0.9634
44 G A -0.7687
45 L A 0.0000
46 N A 0.0000
47 I A 0.0000
48 V A 0.0000
49 R A 0.0000
50 M A 0.0000
51 N A -0.8218
52 F A 0.0000
53 S A -0.9752
54 H A -1.3508
55 G A -1.2413
56 S A -1.0053
57 Y A -0.8645
58 E A -1.8743
59 Y A -1.0631
60 H A 0.0000
61 K A -1.5070
62 S A -1.3270
63 V A 0.0000
64 I A 0.0000
65 D A -2.0511
66 N A -2.2308
67 A A 0.0000
68 R A -2.4873
69 K A -2.7857
70 S A 0.0000
71 E A -1.5562
72 E A -2.0151
73 L A -0.3134
74 Y A -0.1815
75 P A -0.4702
76 G A -0.8515
77 R A -0.5679
78 P A -0.8399
79 L A 0.0000
80 A A 0.0000
81 I A 0.0000
82 A A 0.0000
83 L A 0.0000
84 D A 0.0000
85 T A 0.0000
86 K A -0.7018
87 G A 0.0000
88 P A 0.0000
89 E A -0.7417
90 I A 0.0000
91 R A -1.5627
92 T A 0.0000
93 G A 0.0000
94 T A -1.7083
95 T A 0.0000
96 T A -1.7375
97 N A -2.2306
98 D A -2.3872
99 V A -0.9079
100 D A -1.8986
101 Y A -1.6153
102 P A -1.2652
103 I A 0.0000
104 P A -1.3061
105 P A -1.2102
106 N A -1.9954
107 H A -2.2267
108 E A -2.7239
109 M A 0.0000
110 I A -0.6945
111 F A 0.0000
112 T A 0.0000
113 T A 0.0000
114 D A -2.6490
115 D A -3.4313
116 K A -2.9041
117 Y A -1.8197
118 A A -2.1722
119 K A -2.7082
120 A A -1.7372
121 C A 0.0000
122 D A -1.9773
123 D A -2.6847
124 K A -2.4354
125 I A -0.9722
126 M A 0.0000
127 Y A 0.0000
128 V A 0.0000
129 D A -2.0962
130 Y A 0.0000
131 K A -2.6954
132 N A -2.1182
133 I A 0.0000
134 T A 0.0000
135 K A -2.2529
136 V A -1.0517
137 I A 0.0000
138 S A -0.7683
139 A A -0.8741
140 G A -1.1176
141 R A -1.3401
142 I A -0.2362
143 I A 0.0000
144 Y A 0.0988
145 V A 0.0000
146 D A -1.2213
147 D A -1.6806
148 G A -0.2749
149 V A 0.8361
150 L A 0.0000
151 S A 0.2490
152 F A 0.0000
153 Q A -1.0976
154 V A 0.0000
155 L A -0.8269
156 E A -1.2376
157 V A -0.3560
158 V A 0.3919
159 D A -1.9823
160 D A -3.1116
161 K A -2.8427
162 T A -1.1689
163 L A 0.0000
164 K A -0.7667
165 V A 0.0000
166 K A -1.7396
167 A A 0.0000
168 L A -0.2777
169 N A -0.2911
170 A A -0.4959
171 G A -0.6260
172 K A -1.5797
173 I A 0.0000
174 C A -1.2656
175 S A -1.5648
176 H A -1.5706
177 K A -1.6351
178 G A -1.4556
179 V A 0.0000
180 N A -0.7447
181 L A 0.0000
182 P A -0.8088
183 G A -1.2415
184 T A 0.0000
185 D A -2.2041
186 V A -1.6523
187 D A -1.9774
188 L A -1.0436
189 P A -0.7348
190 A A -0.4552
191 L A 0.0000
192 S A -1.7953
193 E A -3.0722
194 K A -2.8813
195 D A 0.0000
196 K A -3.2884
197 E A -3.6431
198 D A 0.0000
199 L A 0.0000
200 R A -3.2539
201 F A 0.0000
202 G A 0.0000
203 V A -2.3580
204 K A -2.3784
205 N A -1.4850
206 G A -1.2999
207 V A 0.0000
208 H A 0.0000
209 M A 0.0000
210 V A 0.0000
211 F A 0.0000
212 A A 0.0000
213 S A 0.0000
214 F A 0.0539
215 I A 0.0000
216 R A 0.0000
217 T A -0.8310
218 A A -1.0192
219 N A -0.9363
220 D A 0.0000
221 V A 0.0000
222 L A 0.1276
223 T A -0.7744
224 I A 0.0000
225 R A -1.7299
226 E A -2.3015
227 V A 0.0000
228 L A 0.0000
229 G A -2.9461
230 E A -3.5747
231 Q A -3.2828
232 G A 0.0000
233 K A -3.6907
234 D A -2.9200
235 V A 0.0000
236 K A -0.9893
237 I A 0.0000
238 I A 0.0000
239 V A 0.0000
240 K A 0.0000
241 I A 0.0000
242 E A 0.0000
243 N A -1.0660
244 Q A -1.5913
245 Q A -1.4916
246 G A 0.0000
247 V A 0.0000
248 N A -2.0422
249 N A -1.7914
250 F A 0.0000
251 D A -2.8084
252 E A -2.4732
253 I A 0.0000
254 L A 0.0000
255 K A -2.0790
256 V A -0.4959
257 T A 0.0000
258 D A -0.4884
259 G A 0.0000
260 V A 0.0000
261 M A 0.0000
262 V A 0.0000
263 A A 0.0000
264 R A -0.4854
265 G A -1.0303
266 D A -1.0535
267 L A 0.0000
268 G A -0.8486
269 I A -0.5764
270 E A -0.8930
271 I A 0.0000
272 P A -0.6161
273 A A -0.3902
274 P A -0.4975
275 E A -1.0267
276 V A 0.0000
277 L A 0.5113
278 A A -0.4536
279 V A 0.0000
280 Q A 0.0000
281 K A -1.7238
282 K A -1.8744
283 L A 0.0000
284 I A 0.0000
285 A A -1.0603
286 K A -1.3558
287 S A 0.0000
288 N A 0.0000
289 L A 0.0119
290 A A -0.4691
291 G A 0.0000
292 K A -0.5399
293 P A 0.0000
294 V A 0.0000
295 I A 0.0000
296 C A 0.0000
297 A A 0.0000
298 T A -1.0705
299 Q A -1.9701
300 M A 0.0000
301 L A 0.0000
302 E A -2.0467
303 S A -1.2987
304 M A 0.0000
305 T A 0.0000
306 Y A -0.1334
307 N A -1.3267
308 P A -1.2956
309 R A -2.2648
310 P A -1.7991
311 T A -1.7163
312 R A -2.1250
313 A A -1.0444
314 E A -1.4697
315 V A -1.1440
316 S A -1.0662
317 D A -1.2338
318 V A 0.0000
319 G A -0.5230
320 N A -1.1802
321 A A 0.0000
322 I A 0.0000
323 L A 0.0162
324 D A -0.8526
325 G A -0.3607
326 A A 0.0000
327 D A 0.0000
328 C A 0.0000
329 V A 0.0000
330 M A 0.0000
331 L A 0.0000
332 S A -0.8451
333 G A -1.1253
334 E A 0.0000
335 T A 0.0000
336 A A -1.4081
337 K A -2.1450
338 G A 0.0000
339 N A -1.4295
340 Y A -0.7137
341 P A -0.3575
342 I A 0.1446
343 N A -0.7154
344 A A 0.0000
345 V A 0.0000
346 T A -0.6762
347 T A -0.8816
348 M A 0.0000
349 A A -0.6607
350 E A -1.4768
351 T A 0.0000
352 A A 0.0000
353 V A -0.2209
354 I A 0.7413
355 A A 0.0000
356 E A 0.0000
357 Q A 0.2848
358 A A 0.3997
359 I A 0.0000
360 A A 0.0000
361 Y A 0.0000
362 L A 0.0245
363 P A -0.9524
364 N A -1.5714
365 Y A 0.0000
366 D A -2.4393
367 D A -2.2194
368 M A 0.0000
369 R A -2.6029
370 N A -2.4701
371 C A -0.8700
372 T A 0.0000
373 P A -1.2763
374 K A -2.2019
375 P A -1.4325
376 T A -0.9958
377 S A -0.7413
378 T A -0.5765
379 T A -0.5661
380 E A -0.3935
381 T A -0.6001
382 V A -0.0417
383 A A 0.0000
384 A A 0.0000
385 S A -0.0772
386 A A 0.0000
387 V A 0.0000
388 A A -0.8967
389 A A -1.1285
390 V A 0.0000
391 F A -1.6581
392 E A -2.7353
393 Q A -2.7054
394 K A -3.0405
395 A A 0.0000
396 K A -1.8337
397 A A 0.0000
398 I A 0.0000
399 I A 0.0000
400 V A 0.0000
401 L A 0.0000
402 S A -0.3383
403 T A -0.5151
404 S A -0.6475
405 G A 0.0000
406 T A -0.2342
407 T A 0.0000
408 P A 0.0000
409 R A -0.2287
410 L A -0.0211
411 V A 0.0000
412 S A 0.0000
413 K A 0.0000
414 Y A 0.0000
415 R A 0.0000
416 P A 0.0000
417 N A -0.9998
418 C A 0.0000
419 P A 0.0000
420 I A 0.0000
421 I A 0.0000
422 L A 0.0000
423 V A 0.0000
424 T A 0.0000
425 R A -1.4532
426 C A -0.7929
427 P A -0.9836
428 R A -1.5600
429 A A 0.0000
430 A A 0.0000
431 R A -0.6938
432 F A 0.0000
433 S A 0.0000
434 H A 0.0000
435 L A 0.0000
436 Y A 0.0000
437 R A 0.0000
438 G A 0.0000
439 V A 0.0000
440 F A 0.0000
441 P A 0.0000
442 F A 0.0000
443 V A -0.6740
444 F A 0.0000
445 E A -2.8363
446 K A -2.8391
447 E A -2.8414
448 P A -1.8530
449 V A -1.1329
450 S A -1.2382
451 D A -2.0556
452 W A -1.4561
453 T A -1.7495
454 D A -2.8436
455 D A 0.0000
456 V A 0.0000
457 E A -2.7899
458 A A -1.8430
459 R A -1.8613
460 I A 0.0000
461 N A -2.1341
462 F A -1.4393
463 G A 0.0000
464 I A -1.8352
465 E A -3.1728
466 K A -2.3392
467 A A 0.0000
468 K A -3.2793
469 E A -3.0318
470 F A -1.1603
471 G A -1.7749
472 I A -1.4684
473 L A 0.0000
474 K A -3.5019
475 K A -2.8676
476 G A -1.7589
477 D A -1.9428
478 T A -1.3067
479 Y A 0.0000
480 V A 0.0000
481 S A 0.0000
482 I A 0.0000
483 Q A 0.0000
484 G A -0.3384
485 F A 0.4961
486 K A -1.2386
487 A A -0.9337
488 G A -0.8948
489 A A -0.8135
490 G A -1.1485
491 H A -1.1262
492 S A -0.6783
493 N A -0.7039
494 T A -0.2140
495 L A 0.1448
496 Q A -0.5122
497 V A 0.2393
498 S A -0.0544
499 T A -0.6126
500 V A -1.4363
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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 -0.5611 3.0622 View CSV PDB
4.5 -0.6306 2.9752 View CSV PDB
5.0 -0.7152 2.8427 View CSV PDB
5.5 -0.7995 2.6862 View CSV PDB
6.0 -0.8663 2.5304 View CSV PDB
6.5 -0.9032 2.4001 View CSV PDB
7.0 -0.9094 2.3331 View CSV PDB
7.5 -0.8946 2.3331 View CSV PDB
8.0 -0.8679 2.5209 View CSV PDB
8.5 -0.8319 2.761 View CSV PDB
9.0 -0.785 3.0011 View CSV PDB