Project name: 34d70aa25f4905

Status: done

Started: 2026-10-21 12:26:23
Settings
Chain sequence(s) MDKVWWHTAWGLLCLLQLSLAQQQIDLNITCRYAGVFHVEKNGRYSISRTEAADLCEAFNTTLPTMAQMELALRKGFETCRYGFIEGHVVIPRIHPNAICAANNTGVYILLASNTSHYDTYCFNASAPLEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDIDASNIIDEDVSSGSTIEKSTPEGYILHTDLPTSQPTGDRDDAFFIGSTLATIATTPWVSAHTKQNQERTQWNPIHSNPEVLLQTTTRMTDIDRNSTSAHGENWTQEPQPPFNNHEYQDEEETPHATSTTWADPNSTTEEAATQKEKWFENEWQGKNPPTPSEDSHVTEGTTASAHNNHPSQRMTTQSQEDVSWTDFFDPISHPMGQGHQTESKGHSSGNQDSGVTTTSGPARRPQIPEWLIILASLLALALILAVCIAVNSRRRCGQKKKLVINSGNGTVEDRKPSELNGEASKSQEMVHLVNKEPTETPDQFMTADETRNLQSVDMKIGV 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34d70aa25f4905/tmp/folded.pdb                 (00:03:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:39)
Show buried residues

Minimal score value
-4.3696
Maximal score value
4.4354
Average score
-0.6687
Total score value
-336.3457

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 0.0970
2 D A -1.3718
3 K A -1.4454
4 V A 0.1942
5 W A 1.0598
6 W A 0.9883
7 H A 0.2852
8 T A 1.1410
9 A A 2.0988
10 W A 2.5986
11 G A 2.2447
12 L A 3.1962
13 L A 3.1668
14 C A 2.5325
15 L A 3.3831
16 L A 2.8565
17 Q A 1.0658
18 L A 1.6050
19 S A 1.2271
20 L A 1.2939
21 A A -0.0641
22 Q A -1.3828
23 Q A -1.6583
24 Q A -2.1411
25 I A 0.0000
26 D A -1.0037
27 L A 0.0000
28 N A -0.7233
29 I A 0.0000
30 T A -0.3037
31 C A 0.0000
32 R A 0.0000
33 Y A 0.0000
34 A A 0.0000
35 G A 0.0000
36 V A 0.0000
37 F A 0.0000
38 H A 0.0000
39 V A 0.0000
40 E A 0.0000
41 K A 0.0000
42 N A -1.1006
43 G A -1.1065
44 R A -1.1860
45 Y A -0.3830
46 S A 0.0000
47 I A 0.0000
48 S A -1.2700
49 R A -2.2626
50 T A -1.2690
51 E A 0.0000
52 A A 0.0000
53 A A -1.1594
54 D A -1.3485
55 L A 0.0000
56 C A 0.0000
57 E A -2.5871
58 A A 0.0000
59 F A 0.0000
60 N A -2.3862
61 T A -1.4163
62 T A -0.9539
63 L A -0.7573
64 P A 0.0000
65 T A -0.7311
66 M A -0.4965
67 A A -0.2752
68 Q A -0.5268
69 M A 0.0000
70 E A -1.8664
71 L A -1.0266
72 A A 0.0000
73 L A -1.5695
74 R A -2.6221
75 K A -2.7959
76 G A -1.9765
77 F A 0.0000
78 E A -1.1652
79 T A -0.3783
80 C A 0.4144
81 R A 0.0000
82 Y A 0.4449
83 G A 0.0000
84 F A 0.0000
85 I A 0.0000
86 E A -2.2384
87 G A -1.7391
88 H A -1.0685
89 V A -0.1221
90 V A 0.0000
91 I A 0.0000
92 P A 0.0000
93 R A 0.0000
94 I A -0.5812
95 H A -1.3227
96 P A -1.2883
97 N A -0.6696
98 A A 0.2088
99 I A 1.5630
100 C A 0.0000
101 A A 0.0000
102 A A -0.2351
103 N A -1.5619
104 N A -1.2522
105 T A -0.8101
106 G A -0.5729
107 V A 0.1996
108 Y A 0.9036
109 I A 1.2798
110 L A 1.3829
111 L A 1.8164
112 A A 0.6182
113 S A -0.4722
114 N A -1.4606
115 T A -0.7984
116 S A -0.9931
117 H A -0.8244
118 Y A 0.0000
119 D A 0.0000
120 T A 0.0000
121 Y A 0.0000
122 C A 0.0000
123 F A -0.2943
124 N A -0.5175
125 A A -0.1469
126 S A -0.2429
127 A A -0.3715
128 P A -0.4482
129 L A 0.0766
130 E A -2.2773
131 E A -2.6112
132 D A -1.0457
133 C A -0.4170
134 T A -0.2730
135 S A -0.6642
136 V A -0.2897
137 T A -0.9208
138 D A -1.8404
139 L A 0.0000
140 P A -1.5678
141 N A -1.8364
142 S A -1.2899
143 F A -0.1382
144 D A -1.6704
145 G A -1.2409
146 P A -1.5651
147 V A 0.0000
148 T A -1.8209
149 I A 0.0000
150 T A 0.0000
151 I A 0.0000
152 V A -1.0822
153 N A 0.0000
154 R A -1.9428
155 D A -2.4678
156 G A -1.9858
157 T A -1.6499
158 R A -2.2077
159 Y A -0.9335
160 S A -1.4155
161 K A -1.7787
162 K A -2.4066
163 G A 0.0000
164 E A 0.0000
165 Y A 0.0000
166 R A 0.0000
167 T A -0.5827
168 H A -1.6657
169 Q A -2.4868
170 E A -2.9089
171 D A 0.0000
172 I A -1.2953
173 D A -2.2677
174 A A -1.0564
175 S A -0.7224
176 N A -0.8221
177 I A 0.7547
178 I A -0.4009
179 D A -2.3852
180 E A -3.0832
181 D A -2.8999
182 V A -1.3244
183 S A -0.9050
184 S A -0.7790
185 G A 0.0934
186 S A 0.2259
187 T A 0.0957
188 I A 0.6449
189 E A -1.8763
190 K A -2.3554
191 S A -1.6058
192 T A -1.5552
193 P A -1.3950
194 E A -1.7411
195 G A -0.1069
196 Y A 1.9357
197 I A 2.8139
198 L A 2.0762
199 H A 0.1161
200 T A -0.3766
201 D A -1.2449
202 L A 0.3611
203 P A -0.2578
204 T A -0.5285
205 S A -0.7815
206 Q A -1.5398
207 P A -1.0283
208 T A -1.1494
209 G A -1.9066
210 D A -3.3077
211 R A -4.2186
212 D A -4.0998
213 D A -2.6155
214 A A 0.1227
215 F A 2.9626
216 F A 3.7894
217 I A 3.0736
218 G A 1.1791
219 S A 0.5566
220 T A 0.5902
221 L A 1.4764
222 A A 1.2197
223 T A 1.2998
224 I A 2.0047
225 A A 0.9414
226 T A 0.4142
227 T A 0.2998
228 P A 0.6764
229 W A 1.8582
230 V A 2.0902
231 S A 0.6814
232 A A -0.1539
233 H A -1.3286
234 T A -1.7664
235 K A -3.0049
236 Q A -3.3526
237 N A -3.6157
238 Q A -3.6873
239 E A -4.0077
240 R A -3.3631
241 T A -2.0631
242 Q A -1.7398
243 W A -0.0770
244 N A -0.7091
245 P A -0.0159
246 I A 1.0358
247 H A -0.6446
248 S A -1.0548
249 N A -1.7637
250 P A -1.1787
251 E A -0.9222
252 V A 1.7614
253 L A 2.4676
254 L A 1.8330
255 Q A -0.0979
256 T A -0.3408
257 T A -0.8242
258 T A -0.7787
259 R A -1.3996
260 M A -0.3077
261 T A -0.3788
262 D A -1.0348
263 I A -0.1783
264 D A -2.3470
265 R A -2.9867
266 N A -2.6754
267 S A -1.2674
268 T A -0.5530
269 S A -0.4539
270 A A -0.6263
271 H A -1.7131
272 G A -2.2565
273 E A -2.6733
274 N A -1.5778
275 W A -0.1692
276 T A -0.7550
277 Q A -1.9962
278 E A -2.7945
279 P A -1.9972
280 Q A -1.8501
281 P A -0.6853
282 P A -0.0027
283 F A 0.8679
284 N A -1.1542
285 N A -2.3178
286 H A -2.5731
287 E A -2.2757
288 Y A -0.8113
289 Q A -2.4763
290 D A -3.3943
291 E A -4.3696
292 E A -4.3135
293 E A -3.3122
294 T A -1.6517
295 P A -1.1306
296 H A -1.1166
297 A A -0.5506
298 T A -0.3992
299 S A -0.2914
300 T A 0.0164
301 T A 0.4501
302 W A 0.7940
303 A A -0.3125
304 D A -1.8759
305 P A -1.7657
306 N A -1.8566
307 S A -0.9727
308 T A -0.8669
309 T A -1.3970
310 E A -2.8734
311 E A -2.8262
312 A A -1.3579
313 A A -0.9897
314 T A -1.4808
315 Q A -2.7710
316 K A -3.4343
317 E A -3.1342
318 K A -2.2770
319 W A 0.0268
320 F A 0.0959
321 E A -1.6449
322 N A -2.1470
323 E A -2.4665
324 W A -1.1564
325 Q A -2.0466
326 G A -2.1301
327 K A -2.7455
328 N A -2.5436
329 P A -1.3917
330 P A -1.0315
331 T A -0.7623
332 P A -1.0762
333 S A -1.7514
334 E A -3.0188
335 D A -3.0687
336 S A -1.6139
337 H A -0.8338
338 V A 0.8203
339 T A -0.3939
340 E A -1.7119
341 G A -1.4021
342 T A -0.7387
343 T A -0.2098
344 A A -0.0846
345 S A -0.3652
346 A A -0.7667
347 H A -1.8899
348 N A -2.5930
349 N A -2.6999
350 H A -2.1367
351 P A -1.5482
352 S A -1.4857
353 Q A -2.0406
354 R A -2.0102
355 M A -0.2503
356 T A -0.1835
357 T A -0.4819
358 Q A -1.5141
359 S A -2.0980
360 Q A -2.6985
361 E A -2.8354
362 D A -2.0601
363 V A 0.4643
364 S A 0.2696
365 W A 1.1903
366 T A 0.5549
367 D A -0.4335
368 F A 1.7194
369 F A 1.7279
370 D A -0.2893
371 P A 0.4052
372 I A 1.2662
373 S A 0.0125
374 H A -0.5089
375 P A -0.2966
376 M A 0.0884
377 G A -0.9497
378 Q A -1.7632
379 G A -1.7572
380 H A -2.1334
381 Q A -2.3661
382 T A -1.7852
383 E A -2.6135
384 S A -2.0681
385 K A -2.6385
386 G A -1.8743
387 H A -1.7116
388 S A -1.0026
389 S A -1.0159
390 G A -1.4570
391 N A -2.5274
392 Q A -3.0240
393 D A -2.9615
394 S A -1.2066
395 G A -0.2452
396 V A 1.4428
397 T A 0.5965
398 T A 0.1325
399 T A -0.2048
400 S A -0.5508
401 G A -0.9463
402 P A -1.2433
403 A A -1.6063
404 R A -3.1092
405 R A -3.0477
406 P A -1.8709
407 Q A -1.8196
408 I A 0.4430
409 P A 0.3632
410 E A 0.2689
411 W A 2.4052
412 L A 3.0217
413 I A 3.5515
414 I A 4.1100
415 L A 4.3026
416 A A 3.3944
417 S A 3.3405
418 L A 4.3336
419 L A 4.1652
420 A A 3.2525
421 L A 3.7879
422 A A 3.2859
423 L A 4.1736
424 I A 4.4354
425 L A 3.5956
426 A A 3.1430
427 V A 3.7083
428 C A 0.0000
429 I A 2.5724
430 A A 1.1053
431 V A -0.0153
432 N A -1.1942
433 S A -1.5237
434 R A -3.1450
435 R A -3.6983
436 R A -3.9006
437 C A -2.7141
438 G A -3.0437
439 Q A -3.7228
440 K A -3.7133
441 K A -2.9052
442 K A -1.7267
443 L A 1.2627
444 V A 2.3642
445 I A 2.3707
446 N A 0.0562
447 S A -0.5644
448 G A -1.4213
449 N A -1.9444
450 G A -1.0254
451 T A -0.1400
452 V A 0.3386
453 E A -2.2256
454 D A -3.5369
455 R A -3.9824
456 K A -3.1411
457 P A -1.9318
458 S A -1.2428
459 E A -1.5543
460 L A -0.1419
461 N A -1.6453
462 G A -1.7787
463 E A -2.3812
464 A A -1.5585
465 S A -1.6338
466 K A -2.4452
467 S A -2.0046
468 Q A -2.1345
469 E A -1.9646
470 M A 0.6269
471 V A 1.9100
472 H A 1.0344
473 L A 1.9436
474 V A 1.2706
475 N A -1.3517
476 K A -2.5931
477 E A -3.0885
478 P A -2.1281
479 T A -1.7243
480 E A -2.3773
481 T A -1.6692
482 P A -1.8733
483 D A -2.2971
484 Q A -0.8678
485 F A 1.4668
486 M A 1.7782
487 T A 0.3091
488 A A -1.1690
489 D A -2.6519
490 E A -3.0831
491 T A -2.5218
492 R A -2.7166
493 N A -1.8421
494 L A -0.1322
495 Q A -0.8364
496 S A 0.1935
497 V A 0.6089
498 D A -0.9984
499 M A 0.0726
500 K A -0.4753
501 I A 1.5630
502 G A 1.0423
503 V A 1.9596
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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 0.0221 7.8225 View CSV PDB
4.5 -0.0671 7.8225 View CSV PDB
5.0 -0.1799 7.8225 View CSV PDB
5.5 -0.2951 7.8225 View CSV PDB
6.0 -0.3917 7.8225 View CSV PDB
6.5 -0.4576 7.8225 View CSV PDB
7.0 -0.4943 7.8225 View CSV PDB
7.5 -0.5133 7.8225 View CSV PDB
8.0 -0.5233 7.8225 View CSV PDB
8.5 -0.526 7.8225 View CSV PDB
9.0 -0.5192 7.8225 View CSV PDB