Project name: f66feafba8dc910

Status: done

Started: 2025-12-30 13:02:28
Chain sequence(s) A: MGSSHHHHHHGSSMKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTNGIEENLYFQSNFRMTDSKANAFNAATQPLGQMANSAIQVHQGYSQAEVKEKEVNASIAANEKQKAEEAMNYNDNFMKDVLRLIEQYVSSHTHAMKAAFGVV
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.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f66feafba8dc910/tmp/folded.pdb                (00:17:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:32)
Show buried residues

Minimal score value
-4.5159
Maximal score value
2.603
Average score
-1.0328
Total score value
-497.8119

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 0.7454
2 G A -0.2549
3 S A -0.7019
4 S A -1.2288
5 H A -2.1564
6 H A -2.5081
7 H A -2.7513
8 H A -2.8070
9 H A -2.5900
10 H A -2.2741
11 G A -1.4914
12 S A -1.1098
13 S A -0.8617
14 M A -0.7283
15 K A -2.1565
16 I A -1.9099
17 E A -3.1434
18 E A -3.1996
19 G A -2.0256
20 K A -2.0147
21 L A 0.0000
22 V A -0.2943
23 I A 0.0000
24 W A 0.0000
25 I A 0.0000
26 N A -2.0783
27 G A -2.3083
28 D A -2.3874
29 K A -2.0074
30 G A 0.0000
31 Y A -1.4984
32 N A -1.9861
33 G A 0.0000
34 L A 0.0000
35 A A -1.8329
36 E A -3.0855
37 V A 0.0000
38 G A 0.0000
39 K A -4.2230
40 K A -3.9623
41 F A 0.0000
42 E A -4.0231
43 K A -4.1505
44 D A -3.5229
45 T A -2.2929
46 G A -2.4152
47 I A -2.2133
48 K A -2.4688
49 V A 0.0000
50 T A -0.6353
51 V A -0.5331
52 E A -1.3480
53 H A -2.1876
54 P A -2.1396
55 D A -3.3178
56 K A -3.4776
57 L A 0.0000
58 E A -2.2740
59 E A -3.0504
60 K A -2.5935
61 F A 0.0000
62 P A -1.3166
63 Q A -1.6999
64 V A -0.9253
65 A A 0.0000
66 A A -0.4426
67 T A -0.5062
68 G A -0.5577
69 D A 0.0000
70 G A 0.0000
71 P A 0.0000
72 D A 0.0000
73 I A 0.0000
74 I A 0.0000
75 F A 0.0000
76 W A -0.2428
77 A A -0.4410
78 H A 0.0000
79 D A -0.8387
80 R A -1.3593
81 F A 0.0000
82 G A 0.0000
83 G A -1.1130
84 Y A 0.0000
85 A A -1.5267
86 Q A -1.6475
87 S A -1.0667
88 G A -1.1717
89 L A 0.0000
90 L A 0.0000
91 A A -1.1320
92 E A -2.1971
93 I A 0.0000
94 T A -1.3318
95 P A 0.0000
96 D A -2.9044
97 K A -3.2249
98 A A -2.1959
99 F A 0.0000
100 Q A -2.4842
101 D A -3.1225
102 K A -2.2976
103 L A 0.0000
104 Y A -0.9081
105 P A -0.8921
106 F A -0.3768
107 T A 0.0000
108 W A 0.0000
109 D A -1.3858
110 A A 0.0000
111 V A 0.0000
112 R A -2.1326
113 Y A -1.9052
114 N A -2.3500
115 G A -2.2110
116 K A -2.2470
117 L A -1.4732
118 I A 0.0000
119 A A 0.0000
120 Y A 0.0000
121 P A 0.0000
122 I A 0.0000
123 A A 0.0000
124 V A 0.0000
125 E A -0.8183
126 A A 0.0000
127 L A 0.0000
128 S A 0.0000
129 L A 0.0000
130 I A 0.0000
131 Y A -0.5047
132 N A 0.0000
133 K A -2.0030
134 D A -2.2775
135 L A -1.2213
136 L A 0.0000
137 P A -1.5667
138 N A -1.9117
139 P A -1.0827
140 P A 0.0000
141 K A -2.0541
142 T A -1.7480
143 W A 0.0000
144 E A -1.6489
145 E A -1.1879
146 I A 0.0000
147 P A -1.3469
148 A A -1.1737
149 L A -1.3103
150 D A 0.0000
151 K A -3.3228
152 E A -3.3182
153 L A 0.0000
154 K A -2.9996
155 A A -2.4457
156 K A -2.9673
157 G A -2.5710
158 K A -2.6176
159 S A -1.7787
160 A A 0.0000
161 L A 0.0000
162 M A -0.1207
163 F A 0.0000
164 N A 0.0000
165 L A 0.0000
166 Q A -1.1310
167 E A -0.7247
168 P A 0.0000
169 Y A -0.0708
170 F A 0.0000
171 T A 0.0000
172 W A 0.0000
173 P A 0.0000
174 L A 0.0000
175 I A 0.0000
176 A A 0.0000
177 A A 0.0000
178 D A -1.6751
179 G A -0.8103
180 G A 0.0000
181 Y A -0.0807
182 A A 0.0000
183 F A 0.0000
184 K A -1.7986
185 Y A -1.7002
186 E A -2.9153
187 N A -2.7262
188 G A -2.4573
189 K A -2.7718
190 Y A -1.8217
191 D A -2.0841
192 I A -1.1946
193 K A -2.1037
194 D A -1.5830
195 V A 0.0000
196 G A 0.0000
197 V A 0.0000
198 D A -1.5127
199 N A -1.0027
200 A A -0.6668
201 G A 0.0000
202 A A 0.0000
203 K A -1.0815
204 A A -0.6733
205 G A 0.0000
206 L A 0.0000
207 T A -0.3262
208 F A -0.2974
209 L A 0.0000
210 V A -0.8314
211 D A -1.6110
212 L A 0.0000
213 I A -2.1648
214 K A -2.8679
215 N A -2.4308
216 K A -2.9952
217 H A 0.0000
218 M A 0.0000
219 N A -2.4993
220 A A -1.9795
221 D A -2.2006
222 T A 0.0000
223 D A -0.8735
224 Y A 0.2200
225 S A 0.3260
226 I A 0.8174
227 A A 0.0000
228 E A -0.4161
229 A A -0.6027
230 A A 0.0000
231 F A 0.0000
232 N A -2.0840
233 K A -2.5925
234 G A -2.2535
235 E A -2.5757
236 T A 0.0000
237 A A 0.0000
238 M A 0.0000
239 T A 0.0000
240 I A 0.0000
241 N A 0.0000
242 G A 0.0000
243 P A -0.0494
244 W A 0.1576
245 A A 0.0000
246 W A 0.0000
247 S A -1.1469
248 N A -1.8987
249 I A 0.0000
250 D A -2.3919
251 T A -1.7045
252 S A -2.0576
253 K A -2.6284
254 V A -2.0838
255 N A -1.8237
256 Y A -1.1515
257 G A -0.5616
258 V A 0.0000
259 T A -0.2436
260 V A -0.2053
261 L A 0.0000
262 P A 0.0000
263 T A -1.4833
264 F A 0.0000
265 K A -2.4800
266 G A -2.0374
267 Q A -1.8693
268 P A -1.3076
269 S A 0.0000
270 K A -1.0998
271 P A 0.0000
272 F A 0.0000
273 V A 0.0000
274 G A -0.4089
275 V A 0.0000
276 L A 0.0000
277 S A 0.0000
278 A A 0.0000
279 G A 0.0000
280 I A 0.0000
281 N A 0.0000
282 A A -0.4917
283 A A -0.3339
284 S A 0.0000
285 P A -1.4162
286 N A 0.0000
287 K A -1.9996
288 E A -2.3686
289 L A -1.3310
290 A A 0.0000
291 K A -1.8762
292 E A -1.9976
293 F A 0.0000
294 L A 0.0000
295 E A -1.2180
296 N A -1.6701
297 Y A -1.4002
298 L A 0.0000
299 L A 0.0000
300 T A -1.6984
301 D A -2.4096
302 E A -2.5687
303 G A 0.0000
304 L A 0.0000
305 E A -2.3809
306 A A -2.3589
307 V A 0.0000
308 N A -2.0070
309 K A -2.6688
310 D A -2.4636
311 K A -2.1813
312 P A -1.2365
313 L A -0.6747
314 G A 0.0000
315 A A 0.0000
316 V A 0.0000
317 A A 0.0000
318 L A 0.0000
319 K A -1.9949
320 S A -1.8415
321 Y A 0.0000
322 E A 0.0000
323 E A -3.2233
324 E A -3.3704
325 L A -2.1273
326 A A -2.1262
327 K A -2.7994
328 D A -1.8243
329 P A -1.0463
330 R A -0.8986
331 I A -1.1416
332 A A -1.3027
333 A A 0.0000
334 T A 0.0000
335 M A 0.0000
336 E A -2.0338
337 N A 0.0000
338 A A 0.0000
339 Q A -2.1501
340 K A -1.9761
341 G A -1.2925
342 E A -0.4487
343 I A -0.2673
344 M A 0.1006
345 P A 0.0000
346 N A 0.0000
347 I A -0.4184
348 P A -0.6586
349 Q A -0.4662
350 M A 0.0000
351 S A 0.0916
352 A A -0.1801
353 F A 0.0000
354 W A 0.4834
355 Y A 1.0569
356 A A 0.0000
357 V A 0.0000
358 R A -0.3330
359 T A -0.1447
360 A A 0.0000
361 V A 0.0000
362 I A -0.7259
363 N A -1.2840
364 A A 0.0000
365 A A -1.2089
366 S A -1.5563
367 G A -1.6826
368 R A -2.4549
369 Q A -2.1971
370 T A -1.8913
371 V A -1.8165
372 D A -3.1985
373 E A -3.4906
374 A A 0.0000
375 L A 0.0000
376 K A -3.2537
377 D A -2.8353
378 A A 0.0000
379 Q A -1.7734
380 T A -1.8582
381 N A -2.3618
382 G A 0.0000
383 I A 0.0000
384 E A -1.5558
385 E A -1.3544
386 N A -1.1207
387 L A 0.0000
388 Y A -0.0745
389 F A 0.6474
390 Q A -0.6782
391 S A -0.7789
392 N A -0.6707
393 F A 0.1390
394 R A -1.9445
395 M A -1.4001
396 T A -1.6525
397 D A -2.3841
398 S A -2.2277
399 K A -2.2866
400 A A -1.8372
401 N A -2.0943
402 A A -1.1425
403 F A -0.1535
404 N A -1.3953
405 A A -0.8184
406 A A -0.0999
407 T A -0.4206
408 Q A -1.1997
409 P A -0.6128
410 L A 0.3470
411 G A -0.6561
412 Q A -1.0139
413 M A 0.3848
414 A A 0.1015
415 N A -0.8389
416 S A -0.3161
417 A A 0.1508
418 I A 0.7443
419 Q A -0.6301
420 V A 0.2356
421 H A -0.7309
422 Q A -1.3147
423 G A -0.9110
424 Y A -0.0983
425 S A -1.0199
426 Q A -1.6547
427 A A -1.5090
428 E A -2.5466
429 V A -0.9329
430 K A -2.6072
431 E A -2.6465
432 K A -3.1829
433 E A -2.5290
434 V A -0.1665
435 N A -1.0937
436 A A -0.6088
437 S A -0.3194
438 I A 0.0458
439 A A -1.2702
440 A A -1.9483
441 N A -3.1500
442 E A -4.2063
443 K A -4.3487
444 Q A -4.3966
445 K A -4.5159
446 A A -3.1110
447 E A -3.2168
448 E A -3.3109
449 A A -1.9311
450 M A -1.2215
451 N A -2.1140
452 Y A -0.6001
453 N A -1.7554
454 D A -2.6548
455 N A -1.9441
456 F A -0.1998
457 M A -0.8598
458 K A -1.9139
459 D A -2.1798
460 V A -0.4954
461 L A -0.4738
462 R A -1.7861
463 L A 0.1811
464 I A 0.2457
465 E A -1.6129
466 Q A -1.0938
467 Y A 0.3550
468 V A 0.2463
469 S A -0.5692
470 S A -0.9712
471 H A -1.1717
472 T A -0.8653
473 H A -0.9873
474 A A -0.6145
475 M A 0.0361
476 K A 0.0306
477 A A 0.3866
478 A A 0.8165
479 F A 2.1750
480 G A 1.5755
481 V A 2.6030
482 V A 2.5358
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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 -0.8912 4.5289 View CSV PDB
4.5 -0.9722 4.5396 View CSV PDB
5.0 -1.0686 4.5663 View CSV PDB
5.5 -1.1592 4.6193 View CSV PDB
6.0 -1.2207 4.7021 View CSV PDB
6.5 -1.2386 4.8064 View CSV PDB
7.0 -1.216 4.9203 View CSV PDB
7.5 -1.1675 5.0372 View CSV PDB
8.0 -1.1054 5.1549 View CSV PDB
8.5 -1.0334 5.2724 View CSV PDB
9.0 -0.9506 5.3881 View CSV PDB