Project name: c0fbbc91da0ba8

Status: done

Started: 2026-10-21 12:26:38
Settings
Chain sequence(s) MPSKTKYNLVDDGHDLRIPLHNEDAFQHGISFEAKYVGSLDVPRPNSRVEIVAAMRRIRYEFKAKNIKKKKVSIMVSVDGVKVILKKKKKKKEWTWDESKMLVMQDPIYRIFYVSHDSQDLKIFSYIARDGASNIFRCNVFKSKKKSQAMRIVRTVGQAFEVCHKLSLQHTQQNADGQEDGESERNSDGSGDPGRQLTGAERVSTATAEETDIDAVEVPLPGNDILEFSRGVTDLDAIGKDGGSHIDTTVSPHPQEPMLAASPRMLLPSSSSSKPPGLGTGTPLSTHHQMQLLQQLLQQQQQQTQVAVAQVHLLKDQLAAEAAARLEAQARVHQLLLQNKDMLQHISLLVKQVQELELKLSGQSTMGSQDSLLEITFRSGALPVLCESTTPKPEDLHSPLLGAGLADFAHPVGSPLGRRDCLVKLECFRFLPAEDNQPMAQGEPLLGGLELIKFRESGIASEYESNTDESEERDSWSQEELPRLLNVLQRQELGDSLDDEIAV 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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0fbbc91da0ba8/tmp/folded.pdb                 (00:08:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:58)
Show buried residues

Minimal score value
-4.7013
Maximal score value
2.7892
Average score
-0.8332
Total score value
-419.1003

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 0.6788
2 P A -0.2353
3 S A -1.0990
4 K A -2.0376
5 T A -1.6047
6 K A -1.6500
7 Y A 0.3176
8 N A -0.1129
9 L A 1.1729
10 V A 0.7925
11 D A -1.9742
12 D A -2.2647
13 G A -1.9283
14 H A -2.0185
15 D A -1.2462
16 L A 0.3164
17 R A -0.8591
18 I A 0.3679
19 P A -0.1733
20 L A -0.6767
21 H A -1.2013
22 N A -2.4492
23 E A -2.9307
24 D A -3.0057
25 A A -2.1153
26 F A 0.0000
27 Q A -2.6632
28 H A -1.9175
29 G A -1.2002
30 I A -0.1572
31 S A -0.2539
32 F A -0.4585
33 E A -1.5231
34 A A 0.0000
35 K A -2.6015
36 Y A -1.4731
37 V A 0.0000
38 G A 0.0000
39 S A 0.0101
40 L A -0.3955
41 D A -1.6204
42 V A 0.0000
43 P A -1.5407
44 R A -2.6890
45 P A 0.0000
46 N A -2.1902
47 S A -1.5813
48 R A -1.5821
49 V A 0.1767
50 E A -1.4616
51 I A 0.0000
52 V A -0.6021
53 A A -0.7751
54 A A -0.8391
55 M A 0.0000
56 R A -1.6856
57 R A -2.3112
58 I A 0.0000
59 R A -1.5637
60 Y A -1.6914
61 E A -2.7951
62 F A -2.3593
63 K A -3.0696
64 A A -2.1069
65 K A -2.9133
66 N A -2.7204
67 I A -1.7899
68 K A -2.7670
69 K A -2.6407
70 K A -2.8967
71 K A -3.2097
72 V A 0.0000
73 S A -0.7194
74 I A 0.0000
75 M A -0.2030
76 V A 0.0000
77 S A 0.0000
78 V A -1.3186
79 D A -1.8230
80 G A 0.0000
81 V A 0.0000
82 K A -0.7226
83 V A 0.0000
84 I A -0.6284
85 L A -1.4851
86 K A -2.9327
87 K A -3.9785
88 K A -4.3959
89 K A -4.7013
90 K A -4.6913
91 K A -4.2642
92 K A -3.7745
93 E A -2.7865
94 W A -0.4290
95 T A -0.1210
96 W A 0.4593
97 D A -0.7329
98 E A -1.1625
99 S A -1.1210
100 K A -1.7066
101 M A -0.8449
102 L A -0.2180
103 V A 0.3315
104 M A -0.0695
105 Q A -1.2220
106 D A 0.0000
107 P A -0.8245
108 I A 0.0000
109 Y A 0.8727
110 R A -0.0979
111 I A 0.0000
112 F A 0.7543
113 Y A 0.3737
114 V A 0.4118
115 S A -0.2150
116 H A -0.8382
117 D A 0.0000
118 S A -0.9623
119 Q A -1.5715
120 D A -1.5490
121 L A -1.6333
122 K A -2.6922
123 I A 0.0000
124 F A 0.0000
125 S A 0.0000
126 Y A 0.0000
127 I A 0.0000
128 A A 0.0000
129 R A -1.9966
130 D A -1.8477
131 G A -1.3619
132 A A -0.8002
133 S A -0.9183
134 N A -1.8015
135 I A -1.1211
136 F A -1.4114
137 R A -1.2060
138 C A 0.0000
139 N A 0.0000
140 V A 0.0000
141 F A 0.0000
142 K A -2.3858
143 S A 0.0000
144 K A -3.4644
145 K A -3.8372
146 K A -3.5631
147 S A -2.5386
148 Q A -2.5994
149 A A 0.0000
150 M A -1.8382
151 R A -2.4509
152 I A 0.0000
153 V A -0.5605
154 R A -0.6476
155 T A 0.0000
156 V A 0.0000
157 G A -0.6163
158 Q A -1.0443
159 A A 0.0000
160 F A -0.4005
161 E A -2.2494
162 V A 0.0000
163 C A -0.9879
164 H A -1.3733
165 K A -1.5603
166 L A -0.7322
167 S A -0.9244
168 L A -0.3732
169 Q A -2.0239
170 H A -2.2369
171 T A -1.9143
172 Q A -3.0135
173 Q A -3.4181
174 N A -3.4071
175 A A -2.8917
176 D A -3.6727
177 G A -3.2925
178 Q A -3.5218
179 E A -4.0450
180 D A -3.8298
181 G A -3.0436
182 E A -3.5070
183 S A -2.7396
184 E A -3.6315
185 R A -3.6716
186 N A -3.1320
187 S A -2.4583
188 D A -2.4703
189 G A -1.6200
190 S A -1.4273
191 G A -1.5964
192 D A -2.2710
193 P A -1.7645
194 G A -2.0875
195 R A -2.4475
196 Q A -1.6230
197 L A 0.4247
198 T A 0.1881
199 G A -0.4960
200 A A -1.5687
201 E A -2.3968
202 R A -1.9051
203 V A 0.3700
204 S A 0.1668
205 T A 0.2239
206 A A -0.2249
207 T A -0.4747
208 A A -1.2818
209 E A -2.7038
210 E A -3.1439
211 T A -1.9450
212 D A -1.7000
213 I A 0.4933
214 D A -0.9720
215 A A 0.1803
216 V A 1.1465
217 E A -0.1574
218 V A 1.5284
219 P A 1.0337
220 L A 1.3780
221 P A -0.2521
222 G A -1.1516
223 N A -1.9697
224 D A -1.4580
225 I A 1.3603
226 L A 1.7008
227 E A -0.2129
228 F A 0.9210
229 S A -0.4265
230 R A -1.4902
231 G A -0.6962
232 V A 0.6169
233 T A -0.3116
234 D A -0.9924
235 L A 0.2734
236 D A -1.0421
237 A A -0.0844
238 I A 0.8676
239 G A -0.9712
240 K A -2.3875
241 D A -2.8728
242 G A -2.0212
243 G A -1.6273
244 S A -0.8510
245 H A -0.5904
246 I A 0.5854
247 D A -1.1047
248 T A -0.2130
249 T A 0.2951
250 V A 1.5677
251 S A 0.2668
252 P A -0.5167
253 H A -1.7520
254 P A -1.8973
255 Q A -2.3816
256 E A -2.2401
257 P A -0.5194
258 M A 1.1130
259 L A 1.7512
260 A A 1.0096
261 A A 0.1803
262 S A -0.5936
263 P A -0.7876
264 R A -0.8520
265 M A 1.1795
266 L A 2.1558
267 L A 2.1187
268 P A 0.8497
269 S A 0.1052
270 S A -0.3610
271 S A -0.5498
272 S A -0.8591
273 S A -1.2354
274 K A -2.0230
275 P A -1.3549
276 P A -0.7151
277 G A 0.0045
278 L A 0.9725
279 G A 0.0101
280 T A -0.2543
281 G A -0.2914
282 T A -0.3413
283 P A -0.1002
284 L A 0.5369
285 S A -0.3852
286 T A -0.5436
287 H A -0.9541
288 H A -1.1303
289 Q A -0.6158
290 M A 0.0741
291 Q A -0.8278
292 L A 0.7074
293 L A 1.1047
294 Q A -0.5401
295 Q A -1.0563
296 L A 0.1440
297 L A -0.4848
298 Q A -2.1831
299 Q A -2.8550
300 Q A -2.7307
301 Q A -2.5349
302 Q A -2.4399
303 Q A -2.2479
304 T A -1.5261
305 Q A -1.0599
306 V A 0.4956
307 A A 0.5666
308 V A 1.2066
309 A A 0.8055
310 Q A 0.6209
311 V A 1.1637
312 H A -0.0524
313 L A 0.7610
314 L A 0.6250
315 K A -1.5098
316 D A -1.9883
317 Q A -1.0626
318 L A -0.1467
319 A A -0.9023
320 A A -1.2121
321 E A -2.1778
322 A A -1.0773
323 A A -0.8267
324 A A -1.3833
325 R A -2.3606
326 L A -0.8233
327 E A -2.1864
328 A A -1.7394
329 Q A -1.2365
330 A A -1.4825
331 R A -1.8950
332 V A 0.0651
333 H A -0.8358
334 Q A -1.2322
335 L A 0.2123
336 L A 0.0798
337 L A -0.5244
338 Q A -1.5100
339 N A -1.5389
340 K A -2.2464
341 D A -2.4635
342 M A -0.6941
343 L A 0.2852
344 Q A -0.9240
345 H A -0.0848
346 I A 1.7269
347 S A 1.4276
348 L A 1.9982
349 L A 2.3406
350 V A 1.8713
351 K A -0.6900
352 Q A -0.2933
353 V A 0.0810
354 Q A -1.2621
355 E A -1.8134
356 L A -0.6473
357 E A -1.5759
358 L A -0.3742
359 K A -1.3153
360 L A 0.0819
361 S A -0.3761
362 G A -0.9225
363 Q A -1.2383
364 S A -0.7322
365 T A -0.1960
366 M A 0.5175
367 G A -0.5464
368 S A -1.3289
369 Q A -2.1255
370 D A -1.9953
371 S A -0.3803
372 L A 1.4500
373 L A 1.5854
374 E A 0.5625
375 I A 1.8107
376 T A 0.9596
377 F A 1.1811
378 R A -0.8447
379 S A -0.6729
380 G A -0.3917
381 A A 0.4507
382 L A 1.9776
383 P A 1.8522
384 V A 2.7892
385 L A 2.4856
386 C A 0.8462
387 E A -1.0430
388 S A -0.7845
389 T A -0.7824
390 T A -0.8153
391 P A -1.4276
392 K A -2.6413
393 P A -2.2331
394 E A -2.9341
395 D A -2.4684
396 L A -0.4296
397 H A -0.8864
398 S A -0.1659
399 P A 0.6125
400 L A 1.9055
401 L A 1.9586
402 G A 0.5618
403 A A 0.4477
404 G A 0.3815
405 L A 0.9818
406 A A 0.3066
407 D A -0.4779
408 F A 0.9113
409 A A 0.1909
410 H A -0.3405
411 P A 0.0233
412 V A 1.1870
413 G A 0.2088
414 S A 0.0741
415 P A 0.1509
416 L A 0.7332
417 G A -1.1154
418 R A -2.9729
419 R A -3.3231
420 D A -2.1684
421 C A 0.2486
422 L A 1.7454
423 V A 1.8834
424 K A 0.0053
425 L A 0.9028
426 E A -0.7616
427 C A 0.5650
428 F A 1.7155
429 R A 0.3606
430 F A 2.3098
431 L A 1.8930
432 P A 0.1461
433 A A -0.8117
434 E A -2.8113
435 D A -3.6366
436 N A -3.2163
437 Q A -2.1634
438 P A -0.7520
439 M A 0.4841
440 A A -0.1731
441 Q A -1.5887
442 G A -1.9780
443 E A -2.1419
444 P A -0.2441
445 L A 1.6884
446 L A 1.9404
447 G A 0.4762
448 G A 0.1143
449 L A 0.9162
450 E A -0.1174
451 L A 1.6063
452 I A 1.8281
453 K A -0.0050
454 F A 0.1770
455 R A -1.9462
456 E A -2.4757
457 S A -1.2982
458 G A -0.0014
459 I A 1.5190
460 A A 0.4821
461 S A -0.4214
462 E A -1.5061
463 Y A -0.6965
464 E A -2.0803
465 S A -1.7940
466 N A -2.3921
467 T A -2.3075
468 D A -3.3002
469 E A -3.5971
470 S A -3.0540
471 E A -4.1644
472 E A -4.3006
473 R A -4.1892
474 D A -3.1824
475 S A -1.3343
476 W A 0.3068
477 S A -0.9345
478 Q A -2.3745
479 E A -3.0095
480 E A -2.2934
481 L A -0.1100
482 P A -0.6298
483 R A -0.5832
484 L A 1.2681
485 L A 1.6409
486 N A 1.0619
487 V A 1.9679
488 L A 1.1923
489 Q A -1.2251
490 R A -3.0619
491 Q A -2.9035
492 E A -2.0914
493 L A -0.3163
494 G A -1.0133
495 D A -1.4822
496 S A -0.7476
497 L A -0.3572
498 D A -2.2297
499 D A -2.7565
500 E A -2.0250
501 I A 0.9050
502 A A 1.4769
503 V A 2.2217
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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 -0.5003 4.8701 View CSV PDB
4.5 -0.6012 4.8701 View CSV PDB
5.0 -0.7227 4.8701 View CSV PDB
5.5 -0.8387 4.8701 View CSV PDB
6.0 -0.9272 4.8701 View CSV PDB
6.5 -0.9777 4.8701 View CSV PDB
7.0 -0.992 4.8701 View CSV PDB
7.5 -0.9816 4.8701 View CSV PDB
8.0 -0.9572 4.8701 View CSV PDB
8.5 -0.9218 4.8701 View CSV PDB
9.0 -0.8727 4.8701 View CSV PDB