Project name: d3194a9ab9cb02

Status: done

Started: 2026-10-21 09:19:34
Settings
Chain sequence(s) MDRMKKIKRQLSMTLRGGRGIDKTNGVPEQIGLDESGGGGGSDLGEAPTRVAPGELRSIRGPLSSAPEIVHEDMKMGSDGESDQASATSSDEVQSPVRVRMRNHPPRKISTEDINKRLSLPADIRLPEGYLEKLTLNSPIFDKPLSRRLRRVSLSEIGFGKLETYIKLDKLGEGTYATVYKGKSKLTDNLVALKEIRLEHEEGAPCTAIREVSLLKDLKHANIVTLHDIIHTEKSLTLVFEYLDKDLKQYLDDCGNVINMHNVKLFLFQLLRGLAYCHRQKVLHRDLKPQNLLINERGELKLADFGLARAKSIPTKTYSNEVVTLWYRPPDILLGSTDYSTQIDMWGVGCIFYEMATGRPLFPGSTVEEQLHFIFRILGTPTEDTWPGILSNEEFRTYNYPKYRAEALLSHAPRLDSDGADLLTKLLQFEGRNRISAEDAMKHPFFLSLGERIHKLPDTTSIFALKEVQLQKEANIRSTSMPDSGRPAFRVVDTEF input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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 partially or entirely disordered. Average 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                                          (00:22:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d3194a9ab9cb02/tmp/folded.pdb                 (00:22:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:03)
Show buried residues

Minimal score value
-4.4523
Maximal score value
1.4558
Average score
-0.9872
Total score value
-489.651

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A -0.7698
2 D A -3.1231
3 R A -3.5158
4 M A -2.5488
5 K A -4.2934
6 K A -4.4523
7 I A -2.9134
8 K A -3.7985
9 R A -3.8173
10 Q A -2.2396
11 L A -0.8202
12 S A -0.8824
13 M A -0.1770
14 T A -0.0022
15 L A 0.7295
16 R A -1.2518
17 G A -1.4851
18 G A -1.4918
19 R A -2.2099
20 G A -0.9768
21 I A 0.0993
22 D A -1.7742
23 K A -2.4317
24 T A -2.0347
25 N A -1.5003
26 G A -0.3091
27 V A 0.7315
28 P A -0.5977
29 E A -1.7389
30 Q A -1.1816
31 I A 1.0598
32 G A 0.5052
33 L A 0.4929
34 D A -2.1069
35 E A -2.5934
36 S A -1.8300
37 G A -1.2781
38 G A -1.0970
39 G A -1.1507
40 G A -1.0987
41 G A -1.3063
42 S A -1.0774
43 D A -1.3578
44 L A -0.0192
45 G A -0.9862
46 E A -1.7014
47 A A -1.0871
48 P A -1.0449
49 T A -0.7942
50 R A -1.0697
51 V A 0.8458
52 A A 0.4281
53 P A -0.4860
54 G A -1.1805
55 E A -1.7014
56 L A -0.4819
57 R A -1.1488
58 S A -0.2238
59 I A 0.5578
60 R A -1.2475
61 G A -0.8775
62 P A -0.2552
63 L A 1.1808
64 S A 0.4351
65 S A -0.2579
66 A A -0.2521
67 P A -0.4347
68 E A -0.6039
69 I A 1.4558
70 V A 1.0793
71 H A -1.0407
72 E A -2.4559
73 D A -2.5125
74 M A -0.9598
75 K A -1.4141
76 M A -0.2002
77 G A -0.8538
78 S A -1.2745
79 D A -2.5420
80 G A -2.4489
81 E A -2.9818
82 S A -2.3542
83 D A -2.8586
84 Q A -2.1428
85 A A -1.0602
86 S A -0.4558
87 A A -0.1143
88 T A -0.2291
89 S A -0.6895
90 S A -1.5902
91 D A -2.4539
92 E A -2.1685
93 V A -0.1346
94 Q A -0.7660
95 S A -0.4652
96 P A -0.0517
97 V A 0.8404
98 R A -0.5857
99 V A 0.4698
100 R A -1.4587
101 M A -0.9793
102 R A -2.5322
103 N A -2.6944
104 H A -2.4511
105 P A -2.0770
106 P A -1.8438
107 R A -2.8828
108 K A -2.4738
109 I A -1.4334
110 S A -1.3875
111 T A -2.1111
112 E A -2.9526
113 D A -2.2303
114 I A 0.0000
115 N A -2.6050
116 K A -2.7877
117 R A -1.7731
118 L A 0.0000
119 S A -1.1507
120 L A 0.0000
121 P A -1.4273
122 A A -1.8432
123 D A -2.3215
124 I A 0.0000
125 R A -3.1031
126 L A 0.0000
127 P A -1.7635
128 E A -2.7568
129 G A -1.9776
130 Y A -1.2277
131 L A -1.6504
132 E A -2.6492
133 K A -2.3805
134 L A -1.0730
135 T A -0.4781
136 L A -0.0314
137 N A -1.0102
138 S A 0.1150
139 P A 0.3801
140 I A 1.2893
141 F A 0.3047
142 D A -1.6712
143 K A -2.0782
144 P A -1.5252
145 L A -1.5310
146 S A -1.9855
147 R A -3.2197
148 R A -3.0878
149 L A -1.4445
150 R A -2.5812
151 R A -3.0574
152 V A -1.6644
153 S A -1.3621
154 L A -1.2616
155 S A -1.3579
156 E A -2.1003
157 I A 0.0000
158 G A 0.0000
159 F A -0.7143
160 G A -1.0663
161 K A -1.6208
162 L A -1.0574
163 E A -2.1150
164 T A 0.0000
165 Y A 0.0000
166 I A -0.4473
167 K A -1.1341
168 L A -0.6858
169 D A -2.1484
170 K A -2.1143
171 L A -0.6579
172 G A -0.9754
173 E A -1.7047
174 G A -0.7641
175 T A -0.2544
176 Y A 0.0372
177 A A 0.0000
178 T A 0.0000
179 V A -0.8724
180 Y A -1.1039
181 K A -0.8805
182 G A 0.0000
183 K A -1.3320
184 S A 0.0000
185 K A -2.4815
186 L A -1.5653
187 T A -2.3173
188 D A -2.9551
189 N A -2.4107
190 L A -1.0357
191 V A 0.0000
192 A A -0.2808
193 L A 0.0000
194 K A -0.3302
195 E A -0.6872
196 I A -0.6715
197 R A -1.8255
198 L A -2.9670
199 E A -4.0584
200 H A -4.0745
201 E A -3.7429
202 E A -3.4668
203 G A -3.1116
204 A A -1.5176
205 P A -0.2549
206 C A 0.2002
207 T A -0.5910
208 A A -0.4651
209 I A -0.0160
210 R A -1.3259
211 E A -0.9811
212 V A -0.7025
213 S A -1.0283
214 L A -1.0924
215 L A -1.0736
216 K A -1.9478
217 D A -2.4514
218 L A 0.0000
219 K A -1.7087
220 H A 0.0000
221 A A -0.4599
222 N A 0.0000
223 I A 0.0000
224 V A 0.0000
225 T A -0.8166
226 L A 0.0000
227 H A -0.4363
228 D A 0.0000
229 I A -0.0894
230 I A 0.0000
231 H A -1.6105
232 T A -2.0877
233 E A -3.3455
234 K A -3.5400
235 S A 0.0000
236 L A 0.0000
237 T A 0.0000
238 L A 0.0000
239 V A 0.0000
240 F A 0.1634
241 E A -0.3398
242 Y A -0.4438
243 L A 0.0000
244 D A -2.4631
245 K A -2.3495
246 D A -1.6973
247 L A 0.0000
248 K A -2.0942
249 Q A -1.9443
250 Y A 0.0000
251 L A 0.0000
252 D A -1.3383
253 D A -1.2617
254 C A 0.0000
255 G A -0.6493
256 N A -0.7224
257 V A 0.9229
258 I A 0.0000
259 N A -0.6275
260 M A -0.3047
261 H A -0.8743
262 N A 0.0000
263 V A 0.0000
264 K A -0.2934
265 L A 0.0000
266 F A 0.0000
267 L A 0.0000
268 F A 0.0000
269 Q A 0.0000
270 L A 0.0000
271 L A 0.0000
272 R A 0.0000
273 G A 0.0000
274 L A 0.0000
275 A A 0.0000
276 Y A 0.0000
277 C A 0.0000
278 H A -1.8889
279 R A -2.6353
280 Q A -2.2902
281 K A -2.4693
282 V A 0.0000
283 L A -0.6258
284 H A 0.0000
285 R A -0.5332
286 D A -0.6496
287 L A 0.0000
288 K A -0.8457
289 P A 0.0000
290 Q A -1.5201
291 N A 0.0000
292 L A 0.0000
293 L A -0.9495
294 I A 0.0000
295 N A -2.2570
296 E A -2.9377
297 R A -2.2302
298 G A 0.0000
299 E A -0.9237
300 L A 0.0000
301 K A -0.2011
302 L A 0.0000
303 A A 0.0000
304 D A -1.0019
305 F A -0.3259
306 G A -0.2124
307 L A 0.2128
308 A A -0.7689
309 R A -1.7648
310 A A -1.5420
311 K A -2.1168
312 S A -0.9681
313 I A -0.3266
314 P A -0.7981
315 T A -0.6730
316 K A -1.6470
317 T A -0.3578
318 Y A 0.4364
319 S A -0.5328
320 N A -1.1654
321 E A -1.0197
322 V A 1.2511
323 V A 0.8098
324 T A 0.2780
325 L A 0.2802
326 W A 0.4353
327 Y A 0.0000
328 R A -0.0460
329 P A 0.0000
330 P A 0.0000
331 D A -0.4447
332 I A -0.0458
333 L A -0.0985
334 L A 0.0000
335 G A -1.0412
336 S A -0.6144
337 T A -0.6679
338 D A -1.5394
339 Y A 0.3361
340 S A -0.5659
341 T A -0.8226
342 Q A -0.9353
343 I A 0.0000
344 D A 0.0000
345 M A 0.0000
346 W A 0.0000
347 G A 0.0000
348 V A 0.0000
349 G A 0.0000
350 C A 0.0000
351 I A 0.0000
352 F A 0.0000
353 Y A 0.0000
354 E A 0.0000
355 M A 0.0000
356 A A 0.0000
357 T A -0.4779
358 G A -0.7740
359 R A -1.5787
360 P A -0.7775
361 L A 0.0000
362 F A 0.0000
363 P A -0.2487
364 G A 0.0000
365 S A -0.4130
366 T A -0.9266
367 V A -0.6171
368 E A -1.7094
369 E A -1.2387
370 Q A 0.0000
371 L A 0.0000
372 H A -0.9679
373 F A -0.5174
374 I A 0.0000
375 F A 0.0000
376 R A -2.0087
377 I A -1.1262
378 L A -0.7378
379 G A 0.0000
380 T A 0.0000
381 P A 0.0000
382 T A -1.4497
383 E A -2.2727
384 D A -2.5572
385 T A -1.4188
386 W A -1.0968
387 P A -1.3706
388 G A -0.9322
389 I A 0.0000
390 L A -0.8113
391 S A -1.2563
392 N A -1.9823
393 E A -3.0658
394 E A -2.8764
395 F A 0.0000
396 R A -3.1362
397 T A -2.2886
398 Y A -1.8531
399 N A -2.3306
400 Y A 0.0000
401 P A -1.6112
402 K A -2.4102
403 Y A -2.0407
404 R A -2.6863
405 A A -1.8959
406 E A -2.1416
407 A A -0.7621
408 L A 0.0000
409 L A -0.4346
410 S A -0.4544
411 H A -0.4789
412 A A 0.0000
413 P A -0.8135
414 R A -0.9889
415 L A 0.0000
416 D A -1.9920
417 S A -1.4853
418 D A -1.5583
419 G A 0.0000
420 A A -1.1371
421 D A -1.4974
422 L A 0.0000
423 L A 0.0000
424 T A -0.6937
425 K A -1.1565
426 L A 0.0000
427 L A 0.0000
428 Q A -1.1232
429 F A -0.5985
430 E A -1.4462
431 G A -1.6551
432 R A -2.8141
433 N A -2.3915
434 R A 0.0000
435 I A -1.3111
436 S A -1.5429
437 A A 0.0000
438 E A -3.0992
439 D A -2.8822
440 A A 0.0000
441 M A -1.7094
442 K A -2.6662
443 H A 0.0000
444 P A -0.3762
445 F A 0.0000
446 F A 0.0000
447 L A 0.7265
448 S A 0.0040
449 L A 0.0000
450 G A -1.4276
451 E A -3.0377
452 R A -3.3420
453 I A 0.0000
454 H A -2.9494
455 K A -2.8955
456 L A -1.5839
457 P A -0.9178
458 D A -1.0021
459 T A -0.5970
460 T A -0.3224
461 S A -0.1605
462 I A 0.0000
463 F A 0.0000
464 A A -0.7484
465 L A 0.0000
466 K A -2.6998
467 E A -2.8801
468 V A 0.0000
469 Q A -2.4904
470 L A -1.9446
471 Q A -2.1231
472 K A -2.3371
473 E A 0.0000
474 A A -0.8158
475 N A -1.3147
476 I A -0.5674
477 R A -1.9074
478 S A -0.9140
479 T A -0.4122
480 S A -0.3206
481 M A 0.2448
482 P A -0.9876
483 D A -2.1600
484 S A -1.7249
485 G A -1.9516
486 R A -2.5866
487 P A -1.7276
488 A A -0.6594
489 F A 0.3036
490 R A -0.5604
491 V A 1.0925
492 V A 0.9757
493 D A -1.1046
494 T A -0.1722
495 E A -1.2205
496 F A 0.7929
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 -0.9635 4.0216 View CSV PDB
4.5 -1.0508 3.9279 View CSV PDB
5.0 -1.1582 3.8278 View CSV PDB
5.5 -1.2659 3.7412 View CSV PDB
6.0 -1.3533 3.6756 View CSV PDB
6.5 -1.4058 3.625 View CSV PDB
7.0 -1.4225 3.5815 View CSV PDB
7.5 -1.4146 3.5417 View CSV PDB
8.0 -1.3929 3.5067 View CSV PDB
8.5 -1.3607 3.4828 View CSV PDB
9.0 -1.3164 3.4811 View CSV PDB