Project name: p31751

Status: done

Started: 2025-12-31 02:29:08
Chain sequence(s) A: MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A: MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQR

APGEDPMDYKCGSPSDSSTTEEMEVAVSKA

RAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE
(Red indicates removed residues)
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:37)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:37)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc1e3b3cc5d1537/tmp/folded.pdb                (00:11:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:56)
Show buried residues

Minimal score value
-3.7495
Maximal score value
2.0648
Average score
-0.8957
Total score value
-403.98

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 0.0676
2 N A -1.5983
3 E A -1.8467
4 V A -0.4443
5 S A -0.2192
6 V A 0.3937
7 I A 0.5517
8 K A -0.7609
9 E A -1.4359
10 G A -0.9442
11 W A -0.9173
12 L A 0.0000
13 H A -0.6951
14 K A -0.9940
15 R A -1.3221
16 G A 0.0000
17 E A -2.0062
18 Y A -0.5516
19 I A 0.0000
20 K A -2.2052
21 T A -1.3103
22 W A -0.8048
23 R A -0.8676
24 P A -0.9491
25 R A -1.4971
26 Y A 0.0000
27 F A 0.0000
28 L A -0.6541
29 L A 0.0000
30 K A -0.3125
31 S A -0.5169
32 D A -1.3240
33 G A 0.0000
34 S A -0.6672
35 F A 0.0000
36 I A 0.0000
37 G A 0.0000
38 Y A 0.0000
39 K A -2.8061
40 E A -3.6177
41 R A -3.5152
42 P A -2.9298
43 E A -3.0196
44 A A -2.1335
45 P A -1.7042
46 D A -2.7093
47 Q A -2.4864
48 T A -1.0786
49 L A -1.3089
50 P A -0.7863
51 P A -1.0580
52 L A -1.0400
53 N A -1.2501
54 N A -1.5329
55 F A 0.0000
56 S A -0.9289
57 V A 0.0000
58 A A -1.5831
59 E A -2.3582
60 C A -1.3823
61 Q A -1.5709
62 L A -1.3434
63 M A -0.9515
64 K A -2.3397
65 T A -2.6131
66 E A -3.7449
67 R A -3.7495
68 P A -2.7776
69 R A -3.2317
70 P A -2.8658
71 N A -2.8042
72 T A 0.0000
73 F A 0.0000
74 V A 0.0000
75 I A 0.0000
76 R A -0.8488
77 C A 0.0000
78 L A 1.2705
79 Q A 0.8325
80 W A 1.5213
81 T A 1.0598
82 T A 1.3114
83 V A 2.0648
84 I A 0.7675
85 E A -0.8170
86 R A -1.1509
87 T A 0.0000
88 F A 0.0000
89 H A -1.5962
90 V A 0.0000
91 D A -2.4434
92 S A -2.0384
93 P A -2.4003
94 D A -3.1285
95 E A -2.7982
96 R A 0.0000
97 E A -3.2840
98 E A -3.0632
99 W A 0.0000
100 M A -1.9792
101 R A -2.5187
102 A A -1.3651
103 I A 0.0000
104 Q A -1.6073
105 M A -0.3016
106 V A 0.0000
107 A A 0.0000
108 N A -2.4803
109 S A -1.9347
110 L A -2.3754
111 K A -3.4855
112 Q A -3.1466
113 R A -3.0406
144 R A -2.2797
145 A A -1.6635
146 K A -2.2640
147 V A 0.0000
148 T A -1.1238
149 M A -0.8272
150 N A -1.8923
151 D A -2.2797
152 F A 0.0000
153 D A -1.2152
154 Y A 0.1186
155 L A 0.4133
156 K A -0.0920
157 L A 0.0000
158 L A 0.0000
159 G A -1.1662
160 K A -1.2909
161 G A -0.9725
162 T A -0.5060
163 F A -0.4642
164 G A -0.4871
165 K A -0.6501
166 V A -0.2587
167 I A 0.0000
168 L A 0.0000
169 V A 0.0000
170 R A -1.6877
171 E A 0.0000
172 K A -2.7520
173 A A -1.3875
174 T A -1.3352
175 G A -1.7570
176 R A -2.3304
177 Y A -1.2632
178 Y A 0.0000
179 A A 0.0000
180 M A 0.0000
181 K A -0.4198
182 I A 0.0000
183 L A 0.0000
184 R A -0.8960
185 K A 0.0000
186 E A -1.8959
187 V A -1.0644
188 I A 0.0000
189 I A -1.1779
190 A A -1.3065
191 K A -2.2480
192 D A -2.5295
193 E A -1.3697
194 V A -0.5509
195 A A -0.2554
196 H A -0.6217
197 T A 0.0000
198 V A -0.1179
199 T A -0.4662
200 E A 0.0000
201 S A 0.0000
202 R A -1.4559
203 V A 0.0000
204 L A 0.0000
205 Q A -1.4280
206 N A -2.1114
207 T A 0.0000
208 R A -1.5585
209 H A -0.6250
210 P A -0.5163
211 F A 0.0000
212 L A 0.0000
213 T A 0.0000
214 A A -0.7677
215 L A 0.0000
216 K A -0.2624
217 Y A 0.0000
218 A A 0.0000
219 F A 0.0000
220 Q A -1.0263
221 T A -0.9590
222 H A -1.6412
223 D A 0.0000
224 R A -0.9928
225 L A 0.0000
226 C A 0.0000
227 F A 0.0000
228 V A 0.0000
229 M A -0.2447
230 E A -0.8551
231 Y A -0.6220
232 A A 0.0000
233 N A 0.0000
234 G A 0.0000
235 G A 0.0000
236 E A -0.0209
237 L A 0.0000
238 F A 0.7619
239 F A 0.0186
240 H A 0.0000
241 L A 0.0000
242 S A -1.3869
243 R A -2.5407
244 E A -2.6061
245 R A -2.5532
246 V A -0.7143
247 F A 0.0000
248 T A -0.7401
249 E A -1.2725
250 E A -2.1488
251 R A 0.0000
252 A A 0.0000
253 R A -1.0766
254 F A 0.0000
255 Y A 0.0000
256 G A 0.0000
257 A A 0.0000
258 E A 0.0000
259 I A 0.0000
260 V A 0.0000
261 S A 0.0000
262 A A 0.0000
263 L A 0.0000
264 E A -1.3711
265 Y A -0.8910
266 L A 0.0000
267 H A 0.0000
268 S A -1.4467
269 R A -2.1113
270 D A -2.1923
271 V A 0.0000
272 V A 0.0000
273 Y A 0.0000
274 R A 0.0000
275 D A -0.5466
276 I A 0.0000
277 K A -0.3681
278 L A 0.0000
279 E A -0.5786
280 N A 0.0000
281 L A 0.0000
282 M A -0.0802
283 L A 0.0000
284 D A -1.6540
285 K A -2.8993
286 D A -2.7988
287 G A 0.0000
288 H A 0.0000
289 I A 0.0000
290 K A -0.5264
291 I A 0.0000
292 T A -1.0624
293 D A -1.7687
294 F A 0.0000
295 G A -0.7160
296 L A -0.3704
297 C A 0.0000
298 K A -1.1788
299 E A -1.6327
300 G A -1.5367
301 I A 0.0000
302 S A -1.8170
303 D A -2.3920
304 G A -1.4251
305 A A -1.1850
306 T A -1.3165
307 M A 0.0000
308 K A -2.1659
309 T A -0.9409
310 F A -0.1737
311 C A 0.0228
312 G A -0.0712
313 T A -0.2012
314 P A -0.3768
315 E A -0.1352
316 Y A 0.0089
317 L A 0.0000
318 A A 0.0000
319 P A 0.0000
320 E A 0.0000
321 V A 0.0000
322 L A 0.0000
323 E A -0.9924
324 D A -1.4525
325 N A -1.6479
326 D A -2.2497
327 Y A 0.0000
328 G A -1.1173
329 R A 0.0000
330 A A 0.0000
331 V A 0.0000
332 D A 0.0000
333 W A 0.0000
334 W A 0.0000
335 G A 0.0000
336 L A 0.0000
337 G A 0.0000
338 V A 0.0000
339 V A 0.0000
340 M A 0.0000
341 Y A 0.0000
342 E A 0.0000
343 M A 0.0000
344 M A 0.0000
345 C A -0.4841
346 G A -1.2946
347 R A -1.7882
348 L A 0.0000
349 P A 0.0000
350 F A 0.0000
351 Y A 0.0079
352 N A -1.7675
353 Q A -2.5102
354 D A -3.4642
355 H A -2.9625
356 E A -3.5961
357 R A -3.5386
358 L A 0.0000
359 F A 0.0000
360 E A -1.8159
361 L A -1.0551
362 I A 0.0000
363 L A 0.0000
364 M A -0.1250
365 E A -1.8589
366 E A -2.5779
367 I A -1.6544
368 R A -2.4343
369 F A -1.2959
370 P A -1.3052
371 R A -2.1740
372 T A -1.0462
373 L A 0.0000
374 S A -1.0645
375 P A -1.4174
376 E A -1.6515
377 A A 0.0000
378 K A -1.5878
379 S A -1.1405
380 L A 0.0000
381 L A 0.0000
382 A A -0.6971
383 G A -0.7277
384 L A 0.0000
385 L A 0.0000
386 K A -2.0934
387 K A -1.8538
388 D A -2.3257
389 P A -2.0011
390 K A -2.8019
391 Q A -2.6023
392 R A 0.0000
393 L A -0.9520
394 G A 0.0000
395 G A -1.5572
396 G A -1.5696
397 P A -1.3906
398 S A -1.2547
399 D A -1.4443
400 A A 0.0000
401 K A -2.6869
402 E A -2.0426
403 V A 0.0000
404 M A -1.7336
405 E A -2.5449
406 H A -1.9610
407 R A -2.0143
408 F A 0.0000
409 F A 0.0000
410 L A 0.2086
411 S A 0.1603
412 I A -0.3427
413 N A -0.9054
414 W A -0.9799
415 Q A -1.8197
416 D A -1.8879
417 V A 0.0000
418 V A -0.5749
419 Q A -2.0771
420 K A -2.1285
421 K A -2.2166
422 L A -0.4269
423 L A 0.6641
424 P A 0.0000
425 P A -0.2252
426 F A -0.5592
427 K A -2.0083
428 P A 0.0000
429 Q A -2.0354
430 V A -1.7570
431 T A -0.9654
432 S A -1.0819
433 E A -1.8734
434 V A -0.5102
435 D A -1.1566
436 T A 0.0000
437 R A -2.1267
438 Y A 0.0000
439 F A -1.7785
440 D A -3.2386
441 D A -3.6552
442 E A -3.1664
443 F A -2.0231
444 T A -1.8091
445 A A -1.4717
446 Q A -1.0838
447 S A -0.1078
448 I A 0.4604
449 T A 0.3547
450 I A 0.5627
451 T A -0.1587
452 P A -0.9278
453 P A -1.6597
454 D A -2.5996
455 R A -2.2345
456 Y A -0.2167
457 D A -0.7660
458 S A 0.0257
459 L A 1.5505
460 G A 0.8098
461 L A 1.6237
462 L A -0.0458
463 E A -1.0249
464 L A -0.2275
465 D A -1.7790
466 Q A -2.1665
467 R A -2.8650
468 T A -1.8271
469 H A -1.4894
470 F A 0.0000
471 P A -1.4334
472 Q A -1.5846
473 F A 0.0000
474 S A -0.7949
475 Y A -0.5204
476 S A -0.5082
477 A A -0.2364
478 S A -0.6104
479 I A -0.8772
480 R A -2.4167
481 E A -2.5120
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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 -0.8027 4.0439 View CSV PDB
4.5 -0.8839 4.0439 View CSV PDB
5.0 -0.9832 4.0439 View CSV PDB
5.5 -1.0836 4.0439 View CSV PDB
6.0 -1.1687 4.0439 View CSV PDB
6.5 -1.2261 4.0439 View CSV PDB
7.0 -1.2532 4.0439 View CSV PDB
7.5 -1.2577 4.0439 View CSV PDB
8.0 -1.2483 4.0439 View CSV PDB
8.5 -1.2282 4.0439 View CSV PDB
9.0 -1.1973 4.0439 View CSV PDB