Project name: 5637bae054257f0

Status: done

Started: 2026-04-21 09:27:31
Chain sequence(s) A: MGSSHHHHHHSSGLVPRGSHMEFKRSMKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVLMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTINAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYITKAYGKHDKKMSAEAMNMNMNQDAVFIPPPEGEQYERKEKQEIQQTSYLQSQVKVPLVNLPAPFFSTSFSAQEILGEGFQASISRISAVSEELSSIEI
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                                          (00:08:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5637bae054257f0/tmp/folded.pdb                (00:08:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:40)
Show buried residues

Minimal score value
-5.2952
Maximal score value
2.814
Average score
-0.8431
Total score value
-402.9896

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 0.7820
2 G A -0.2135
3 S A -0.6560
4 S A -1.2417
5 H A -2.0357
6 H A -2.3788
7 H A -2.5934
8 H A -2.5988
9 H A -2.3915
10 H A -2.0699
11 S A -1.1057
12 S A -0.3032
13 G A 0.4545
14 L A 1.7640
15 V A 1.6964
16 P A -0.0977
17 R A -1.7128
18 G A -1.4110
19 S A -1.3797
20 H A -1.2440
21 M A -0.0826
22 E A -1.4026
23 F A -0.0905
24 K A -1.9344
25 R A -2.4052
26 S A -1.8226
27 M A -1.6982
28 K A -1.6619
29 I A 0.0000
30 V A 0.0000
31 L A 0.0000
32 V A 0.0000
33 L A 0.0000
34 Y A -1.0788
35 D A -2.5297
36 A A -2.2045
37 G A -2.4291
38 K A -3.0315
39 H A -3.2106
40 A A -2.7828
41 A A -2.3767
42 D A -3.2796
43 E A -2.8721
44 E A -2.9341
45 K A -2.1151
46 L A -1.5061
47 Y A -0.6499
48 G A 0.0000
49 C A 0.0000
50 T A -1.0925
51 E A -1.5211
52 N A -1.4769
53 K A -0.8909
54 L A 0.0000
55 G A -1.4935
56 I A 0.0000
57 A A -1.6634
58 N A -2.4860
59 W A -1.9028
60 L A 0.0000
61 K A -3.5497
62 D A -3.2014
63 Q A -2.7733
64 G A -2.5451
65 H A 0.0000
66 E A -2.0726
67 L A -1.0296
68 I A -0.0299
69 T A -0.2643
70 T A 0.0000
71 S A -1.1946
72 D A -1.9400
73 K A 0.0000
74 E A -2.5759
75 G A -2.0652
76 G A -1.8425
77 N A -2.2796
78 S A 0.0000
79 V A -0.9463
80 L A 0.0000
81 D A 0.0000
82 Q A -1.7533
83 H A -1.3420
84 I A 0.0000
85 P A -2.3877
86 D A -3.1057
87 A A 0.0000
88 D A -1.9188
89 I A 0.0000
90 I A 0.0000
91 I A 0.0000
92 T A 0.0000
93 T A 0.0000
94 P A 0.0000
95 F A 0.0000
96 H A -0.3839
97 P A 0.0000
98 A A 0.0000
99 Y A -0.3951
100 I A 0.0000
101 T A -1.4213
102 K A -2.5366
103 E A -2.8588
104 R A -2.0920
105 I A 0.0000
106 D A -2.2431
107 K A -2.4491
108 A A 0.0000
109 K A -3.2824
110 K A -3.1581
111 L A 0.0000
112 K A -1.9400
113 L A 0.0000
114 V A 0.0000
115 V A 0.0000
116 V A 0.0000
117 A A 0.0000
118 G A 0.0000
119 V A 0.1179
120 G A -0.0650
121 S A 0.0000
122 D A -0.6099
123 H A 0.0000
124 I A 0.0000
125 D A -1.6012
126 L A 0.0000
127 D A -2.1220
128 Y A -1.6028
129 I A 0.0000
130 N A -1.9159
131 Q A -1.8976
132 T A -1.3946
133 G A -1.8494
134 K A -2.0292
135 K A -2.4841
136 I A 0.0000
137 S A 0.0000
138 V A 0.0000
139 L A 0.0000
140 E A 0.0000
141 V A 0.0000
142 T A -0.4367
143 G A -0.3657
144 S A 0.0000
145 N A 0.0000
146 V A 0.0000
147 V A 0.0643
148 S A -0.2748
149 V A 0.0000
150 A A 0.0000
151 E A -1.0640
152 H A 0.0000
153 V A 0.0000
154 L A -0.0630
155 M A 0.3804
156 T A 0.0000
157 M A 0.0000
158 L A 0.1615
159 V A 0.6395
160 L A 0.0000
161 V A 0.0000
162 R A -1.2429
163 N A 0.0000
164 F A 1.1923
165 V A 0.5291
166 P A 0.5988
167 A A 0.6328
168 H A 0.2341
169 E A -0.5876
170 Q A -0.1989
171 I A 1.0646
172 I A 1.1342
173 N A -0.9734
174 H A -1.0559
175 D A -1.6165
176 W A -0.0369
177 E A -0.5296
178 V A 0.8722
179 A A 0.1230
180 A A -0.0218
181 I A 0.2088
182 A A -0.5176
183 K A -1.1304
184 D A 0.0000
185 A A -0.8235
186 Y A -1.2556
187 D A -2.3084
188 I A 0.0000
189 E A -2.8046
190 G A -2.4890
191 K A -1.9343
192 T A 0.0000
193 I A 0.0000
194 A A 0.0000
195 T A 0.0000
196 I A 0.0000
197 G A 0.0000
198 A A 0.0000
199 G A -0.5988
200 R A -0.7759
201 I A -0.5831
202 G A 0.0000
203 Y A 0.0000
204 R A -1.2047
205 V A 0.0000
206 L A 0.0000
207 E A -1.2043
208 R A -0.7227
209 L A 0.0000
210 V A -0.4045
211 P A -0.3323
212 F A -0.8658
213 N A -1.9629
214 P A -2.2297
215 K A -2.6433
216 E A -1.9167
217 L A 0.0000
218 L A 0.0000
219 Y A 0.0000
220 Y A -0.9181
221 D A -0.5137
222 Y A -0.2540
223 Q A -0.5347
224 A A -0.7139
225 L A 0.0000
226 P A -1.6378
227 K A -3.4165
228 D A -3.8510
229 A A 0.0000
230 E A -3.2673
231 E A -4.1158
232 K A -3.5080
233 V A 0.0000
234 G A -2.1210
235 A A -1.8493
236 R A -1.8117
237 R A -1.5421
238 V A 0.0000
239 E A -2.8488
240 N A -2.8707
241 I A -1.8023
242 E A -2.7845
243 E A -3.0766
244 L A 0.0000
245 V A 0.0000
246 A A -1.8916
247 Q A -1.4559
248 A A 0.0000
249 D A -1.0755
250 I A 0.0000
251 V A 0.0000
252 T A 0.0000
253 I A 0.0000
254 N A -0.2777
255 A A -0.2220
256 P A -0.4850
257 L A 0.0000
258 H A -1.0424
259 A A -0.9686
260 G A -1.1370
261 T A 0.0000
262 K A -1.7919
263 G A -0.9637
264 L A -0.7430
265 I A 0.0000
266 N A -1.9714
267 K A -3.0915
268 E A -3.1063
269 L A 0.0000
270 L A 0.0000
271 S A -2.3218
272 K A -2.6854
273 F A 0.0000
274 K A -2.1374
275 K A -2.5494
276 G A -1.4136
277 A A 0.0000
278 W A 0.0000
279 L A 0.0000
280 V A 0.0000
281 N A 0.0000
282 T A 0.0000
283 A A 0.0000
284 R A -0.4213
285 G A 0.0000
286 A A -0.2769
287 I A 0.0000
288 C A 0.0000
289 V A -0.5608
290 A A -0.8040
291 E A -2.0559
292 D A -2.0853
293 V A 0.0000
294 A A -1.6442
295 A A -1.6120
296 A A 0.0000
297 L A 0.0000
298 E A -2.6343
299 S A -1.7901
300 G A -1.6562
301 Q A -1.6191
302 L A 0.0000
303 R A -1.3097
304 G A 0.0000
305 Y A 0.0000
306 G A 0.0000
307 G A 0.0000
308 D A 0.0000
309 V A 0.0000
310 W A 0.0000
311 F A 0.5107
312 P A 0.0640
313 Q A 0.0000
314 P A -0.5041
315 A A -0.9648
316 P A -1.6922
317 K A -3.0385
318 D A -3.1505
319 H A 0.0000
320 P A -2.1401
321 W A 0.0000
322 R A -2.6276
323 D A -2.9652
324 M A 0.0000
325 R A -2.2462
326 N A 0.0000
327 K A -2.1114
328 Y A -0.5665
329 G A -1.1756
330 A A 0.0000
331 G A -0.4819
332 N A -0.7433
333 A A 0.2309
334 M A -0.3568
335 T A -0.0869
336 P A -0.0868
337 H A 0.1021
338 Y A 0.6708
339 S A 0.0000
340 G A 0.0000
341 T A 0.0602
342 T A -0.2624
343 L A -0.8825
344 D A -1.8026
345 A A 0.0000
346 Q A 0.0000
347 T A -1.3053
348 R A -1.5377
349 Y A 0.0000
350 A A 0.0000
351 E A -2.6568
352 G A -2.0045
353 T A 0.0000
354 K A -2.2043
355 N A -2.7393
356 I A 0.0000
357 L A 0.0000
358 E A -1.9302
359 S A -1.9541
360 F A 0.0000
361 F A 0.0000
362 T A -1.3424
363 G A -1.4869
364 K A -2.3357
365 F A -1.4323
366 D A -2.6426
367 Y A 0.0000
368 R A -1.9934
369 P A -1.4379
370 Q A -1.1450
371 D A 0.0000
372 I A 0.0000
373 I A 0.0000
374 L A 0.0000
375 L A 0.0000
376 N A -1.5743
377 G A 0.0000
378 E A -1.9535
379 Y A -1.1806
380 I A 0.0000
381 T A 0.0000
382 K A -2.3289
383 A A -1.1625
384 Y A 0.0000
385 G A -1.4622
386 K A -2.9405
387 H A -3.1984
388 D A -3.6041
389 K A -3.7210
390 K A -2.9107
391 M A -1.8198
392 S A -1.2837
393 A A -1.1833
394 E A -2.1125
395 A A 0.0000
396 M A -0.8669
397 N A -1.5939
398 M A -1.4012
399 N A -1.2776
400 M A -0.4646
401 N A -1.5741
402 Q A -1.3835
403 D A -1.0915
404 A A 0.4396
405 V A 1.9025
406 F A 2.4372
407 I A 2.7390
408 P A 0.7125
409 P A -0.4848
410 P A -1.4304
411 E A -2.7518
412 G A -2.5246
413 E A -3.6531
414 Q A -3.5201
415 Y A -2.9461
416 E A -5.0758
417 R A -5.2952
418 K A -5.2305
419 E A -5.2761
420 K A -4.9882
421 Q A -4.6999
422 E A -4.0477
423 I A -1.3019
424 Q A -2.1117
425 Q A -1.4822
426 T A -0.4389
427 S A -0.1951
428 Y A 0.9027
429 L A 1.1718
430 Q A -0.5701
431 S A -0.1505
432 Q A -0.2133
433 V A 0.8820
434 K A -0.4444
435 V A 1.6818
436 P A 1.4344
437 L A 2.3721
438 V A 2.4315
439 N A 0.6500
440 L A 1.4005
441 P A 0.1650
442 A A 0.6838
443 P A 1.2063
444 F A 2.8140
445 F A 2.7776
446 S A 1.2522
447 T A 0.6456
448 S A 0.8369
449 F A 1.4298
450 S A 0.3269
451 A A 0.1601
452 Q A -1.0908
453 E A -1.3140
454 I A 0.8904
455 L A 0.8509
456 G A -0.6545
457 E A -1.6188
458 G A -0.0543
459 F A 1.3211
460 Q A -0.6252
461 A A -0.5779
462 S A 0.1500
463 I A 0.9985
464 S A 0.0541
465 R A -0.6686
466 I A 1.2070
467 S A 0.0863
468 A A -0.4722
469 V A 0.0338
470 S A -0.5719
471 E A -1.6751
472 E A -1.4630
473 L A 0.4232
474 S A -0.4415
475 S A -0.1667
476 I A 1.3637
477 E A 0.2211
478 I A 1.6391
Download PDB file
View in 3Dmol

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 -0.5637 7.1921 View CSV PDB
4.5 -0.6478 7.1921 View CSV PDB
5.0 -0.7536 7.1921 View CSV PDB
5.5 -0.8601 7.1921 View CSV PDB
6.0 -0.9436 7.1921 View CSV PDB
6.5 -0.9873 7.1921 View CSV PDB
7.0 -0.9908 7.1921 View CSV PDB
7.5 -0.9666 7.1921 View CSV PDB
8.0 -0.927 7.1921 View CSV PDB
8.5 -0.877 7.1921 View CSV PDB
9.0 -0.817 7.1921 View CSV PDB