Project name: b8965367ad7a13

Status: done

Started: 2026-10-21 12:38:26
Settings
Chain sequence(s) MAGHSNSMALFSFSLLWLCSGVLGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEDFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSDVASLDDFTPSGEWDIIALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPTLLFLQQPRHRCARQRLRLRRRQREREGAGALFFREGPAADPCTCFVNPASVQGLAGAFRAEPTAAGPGRSVGPCSCGLREAVDGVRFIADHMRSEDDDQSVREDWKYVAMVIDRLFLWIFVFVCVFGTVGMFLQPLFQNYTATTFLHPDHSAPSSK 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]                                                (00:00:01)
[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-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b8965367ad7a13/tmp/folded.pdb                 (00:18:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:05)
Show buried residues

Minimal score value
-5.0515
Maximal score value
4.4237
Average score
-0.2632
Total score value
-131.6106

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 0.8319
2 A A 0.0665
3 G A -0.9541
4 H A -1.3904
5 S A -1.2078
6 N A -1.0494
7 S A 0.1750
8 M A 1.6441
9 A A 1.7093
10 L A 3.0269
11 F A 3.8128
12 S A 3.3599
13 F A 4.3369
14 S A 3.7682
15 L A 4.4237
16 L A 4.2001
17 W A 3.5486
18 L A 3.6962
19 C A 3.0148
20 S A 2.0045
21 G A 1.5466
22 V A 2.0944
23 L A 0.9807
24 G A -0.7841
25 T A -1.2963
26 D A -2.4300
27 T A -2.8614
28 E A -3.8322
29 E A -3.9812
30 R A -3.2522
31 L A 0.0000
32 V A -2.3400
33 E A -3.2741
34 H A -2.8371
35 L A 0.0000
36 L A 0.0000
37 D A -2.4615
38 P A -1.9604
39 S A -1.6949
40 R A -2.5781
41 Y A 0.0000
42 N A -1.2900
43 K A -0.7626
44 L A 1.4412
45 I A 1.7662
46 R A 0.5912
47 P A 0.0000
48 A A -0.7347
49 T A -0.9199
50 N A -1.8415
51 G A -1.5104
52 S A -1.2889
53 E A -1.5247
54 L A -0.6798
55 V A 0.0000
56 T A -0.6598
57 V A 0.0000
58 Q A -1.1289
59 L A 0.0000
60 M A -0.3107
61 V A 0.0000
62 S A -0.1277
63 L A 0.0000
64 A A -0.7281
65 Q A -0.3722
66 L A 0.0000
67 I A 0.6785
68 S A 0.0161
69 V A 0.0000
70 H A -1.5089
71 E A -2.1008
72 R A -2.9121
73 E A -2.9735
74 Q A -2.2388
75 I A -1.5277
76 M A 0.0000
77 T A 0.0000
78 T A 0.0000
79 N A 0.0899
80 V A 0.0000
81 W A 0.3174
82 L A 0.0000
83 T A 0.0485
84 Q A 0.0000
85 E A -0.8521
86 W A 0.0000
87 E A -1.9526
88 D A 0.0000
89 Y A -0.1471
90 R A -0.7149
91 L A 0.0000
92 T A -0.7855
93 W A 0.0000
94 K A -3.4805
95 P A 0.0000
96 E A -4.2815
97 D A -3.8703
98 F A 0.0000
99 D A -3.7461
100 N A -3.7821
101 M A -3.0519
102 K A -2.9781
103 K A -2.9161
104 V A 0.0000
105 R A -2.5274
106 L A 0.0000
107 P A -1.7788
108 S A 0.0000
109 K A -2.3592
110 H A -2.0195
111 I A 0.0000
112 W A 0.0000
113 L A -0.2807
114 P A 0.0000
115 D A -0.8803
116 V A 0.0000
117 V A 0.0000
118 L A 0.0000
119 Y A 0.3556
120 N A -0.4490
121 N A -0.4908
122 A A -0.9482
123 D A -1.3398
124 G A -0.7995
125 M A 0.1148
126 Y A -0.2669
127 E A -1.0821
128 V A 0.0000
129 S A 0.9711
130 F A 1.9271
131 Y A 0.6747
132 S A -0.1489
133 N A -1.5622
134 A A 0.0000
135 V A -0.9444
136 V A 0.0000
137 S A -1.5835
138 Y A -1.4526
139 D A -2.2835
140 G A 0.0000
141 S A -1.1928
142 I A 0.0000
143 F A 0.0819
144 W A 0.0000
145 L A 0.7398
146 P A 0.0000
147 P A 0.9335
148 A A 0.0000
149 I A 0.9901
150 Y A 0.0000
151 K A -0.4799
152 S A 0.0000
153 A A -1.0134
154 C A 0.0000
155 K A -2.3837
156 I A 0.0000
157 E A -1.9687
158 V A 0.0000
159 K A -1.4070
160 H A -1.2611
161 F A 0.0000
162 P A 0.0000
163 F A -0.4065
164 D A 0.0000
165 Q A -1.9066
166 Q A 0.0000
167 N A -1.5696
168 C A 0.0000
169 T A -0.5737
170 M A 0.0000
171 K A -0.7141
172 F A 0.0000
173 R A -0.1529
174 S A 0.0000
175 W A 0.8980
176 T A 0.1784
177 Y A -0.2417
178 D A -0.5660
179 R A -1.2316
180 T A -0.8240
181 E A -1.0048
182 I A 0.0000
183 D A -0.6403
184 L A 0.0000
185 V A -0.5292
186 L A -1.0276
187 K A -1.6222
188 S A -1.1359
189 D A -1.6193
190 V A 0.5891
191 A A 0.0000
192 S A -0.1761
193 L A -0.4277
194 D A -2.2050
195 D A -2.3233
196 F A -1.0521
197 T A -0.6309
198 P A -0.8400
199 S A -1.0211
200 G A -1.3342
201 E A -1.3363
202 W A 0.0000
203 D A -2.2445
204 I A -0.3296
205 I A 0.5474
206 A A 0.6476
207 L A 0.0000
208 P A -0.1757
209 G A -1.1012
210 R A -2.0746
211 R A -2.0083
212 N A -2.0303
213 E A -3.0071
214 N A -2.4727
215 P A -2.1893
216 D A -2.8172
217 D A -2.5003
218 S A -1.7600
219 T A -1.3075
220 Y A -1.3819
221 V A 0.0000
222 D A 0.0000
223 I A 0.0000
224 T A 0.0000
225 Y A 0.0000
226 D A 0.0000
227 F A 0.0000
228 I A -0.2628
229 I A 0.0000
230 R A -1.5886
231 R A 0.0000
232 K A -1.4478
233 P A 0.7968
234 L A 2.3118
235 F A 2.6093
236 Y A 1.7109
237 T A 1.9406
238 I A 2.6811
239 N A 0.7843
240 L A 0.0000
241 I A 0.0000
242 I A 2.2978
243 P A 1.5067
244 C A 0.0000
245 V A 2.0324
246 L A 2.4446
247 I A 1.6986
248 T A 0.0000
249 S A 1.3702
250 L A 1.4557
251 A A 1.4035
252 I A 1.5041
253 L A 1.6485
254 V A 0.0000
255 F A 0.0000
256 Y A 1.6994
257 L A 0.5026
258 P A -0.4918
259 S A 0.0000
260 D A -2.0844
261 C A -1.0331
262 G A -1.3170
263 E A -1.5843
264 K A 0.0000
265 M A 0.6094
266 T A -0.0208
267 L A 0.5706
268 C A 0.0000
269 I A 1.8272
270 S A 1.1386
271 V A 0.0000
272 L A 1.9078
273 L A 2.3356
274 A A 1.6666
275 L A 0.0000
276 T A 2.1746
277 V A 3.1314
278 F A 2.2188
279 L A 1.9970
280 L A 2.3915
281 L A 1.7660
282 I A 0.0000
283 S A -0.1856
284 K A -1.1687
285 I A -0.6640
286 V A 0.0000
287 P A 0.0000
288 P A -0.8381
289 T A -0.2540
290 S A 0.4680
291 L A 0.9975
292 D A -0.1069
293 V A 0.1546
294 P A -0.4648
295 L A 0.0000
296 V A 0.0000
297 G A 0.0000
298 K A -0.4235
299 Y A 0.0000
300 L A 0.0000
301 M A 1.2207
302 F A 1.2731
303 T A 0.0000
304 M A 1.8384
305 V A 2.7146
306 L A 2.1880
307 V A 0.0000
308 T A 2.2314
309 F A 2.9160
310 S A 0.0000
311 I A 2.6373
312 V A 3.1633
313 T A 0.0000
314 S A 0.0000
315 V A 2.4405
316 C A 1.4351
317 V A 0.0000
318 L A -0.0040
319 N A -0.9054
320 V A 0.0000
321 H A 0.0000
322 H A -1.9417
323 R A -1.6070
324 S A -1.2199
325 P A -1.0732
326 T A -0.5596
327 T A -0.6469
328 H A -0.9278
329 T A -0.4384
330 M A 0.0000
331 A A 0.1003
332 P A 0.3523
333 W A 1.3184
334 V A 0.0000
335 K A -0.5319
336 V A 0.1893
337 V A 0.1070
338 F A -0.1893
339 L A 0.0000
340 E A -2.0752
341 K A -1.7374
342 L A 0.1331
343 P A 0.0000
344 T A 0.2633
345 L A 1.6255
346 L A 0.0000
347 F A 2.2037
348 L A 0.8277
349 Q A -1.0343
350 Q A -1.7076
351 P A -2.0211
352 R A -3.1112
353 H A -3.0663
354 R A -3.0706
355 C A -1.7878
356 A A -1.2694
357 R A -1.2821
358 Q A -1.7813
359 R A -2.3076
360 L A -0.4690
361 R A -1.5339
362 L A -1.2365
363 R A -3.1401
364 R A -3.5644
365 R A -4.3070
366 Q A -4.4096
367 R A -5.0515
368 E A -4.3443
369 R A -4.6489
370 E A -4.0971
371 G A -2.1447
372 A A -0.6483
373 G A -0.2309
374 A A 0.6767
375 L A 1.7260
376 F A 2.6202
377 F A 1.9009
378 R A -0.9392
379 E A -1.7685
380 G A -1.7069
381 P A -1.1050
382 A A -0.7211
383 A A -0.8741
384 D A -1.6816
385 P A -0.6792
386 C A 0.5138
387 T A 1.0683
388 C A 2.0783
389 F A 2.7030
390 V A 2.0326
391 N A -0.0996
392 P A -0.2495
393 A A -0.5321
394 S A -0.1927
395 V A 0.3483
396 Q A -0.8949
397 G A -0.1809
398 L A 1.2807
399 A A 0.4309
400 G A -0.0554
401 A A 0.6716
402 F A 0.9492
403 R A -1.3085
404 A A -1.4147
405 E A -2.0796
406 P A -1.1271
407 T A -0.5207
408 A A -0.0975
409 A A -0.2130
410 G A -0.8309
411 P A -1.1067
412 G A -1.4736
413 R A -1.9206
414 S A -0.5512
415 V A 1.0090
416 G A 0.1673
417 P A 0.2646
418 C A 0.8283
419 S A 0.0157
420 C A -0.0167
421 G A -0.3954
422 L A 0.3415
423 R A -1.4829
424 E A -2.0529
425 A A -0.2461
426 V A 0.3719
427 D A -0.2284
428 G A 0.6377
429 V A 1.5186
430 R A -0.0752
431 F A 1.7565
432 I A 2.2790
433 A A 0.2120
434 D A -1.5216
435 H A -1.2302
436 M A -0.9584
437 R A -2.3118
438 S A -3.0198
439 E A -3.9482
440 D A -3.8658
441 D A -3.9629
442 D A -3.6552
443 Q A -3.3630
444 S A -2.6196
445 V A -1.8793
446 R A -2.1590
447 E A -1.9498
448 D A -1.7501
449 W A 0.0000
450 K A -1.4439
451 Y A -0.5387
452 V A 0.0000
453 A A 0.0000
454 M A 0.3789
455 V A 0.0000
456 I A 0.0000
457 D A 0.0000
458 R A 0.7689
459 L A 1.1781
460 F A 1.4930
461 L A 1.8329
462 W A 2.0109
463 I A 2.3363
464 F A 0.0000
465 V A 2.5594
466 F A 3.1914
467 V A 2.7718
468 C A 0.0000
469 V A 2.8922
470 F A 3.2577
471 G A 1.9646
472 T A 1.8752
473 V A 1.9141
474 G A 1.0232
475 M A 0.6786
476 F A 0.9661
477 L A 1.0686
478 Q A -0.2044
479 P A 0.0000
480 L A 1.4429
481 F A 1.8479
482 Q A -0.0305
483 N A 0.2062
484 Y A 1.7221
485 T A 1.2569
486 A A 1.0841
487 T A 0.8422
488 T A 1.2211
489 F A 2.4262
490 L A 1.7787
491 H A -0.4579
492 P A -1.0264
493 D A -2.5452
494 H A -2.2331
495 S A -1.4042
496 A A -0.7983
497 P A -0.7495
498 S A -0.8591
499 S A -1.2206
500 K A -1.8849
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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 0.2086 7.701 View CSV PDB
4.5 0.1386 7.701 View CSV PDB
5.0 0.0538 7.701 View CSV PDB
5.5 -0.0308 7.701 View CSV PDB
6.0 -0.1036 7.701 View CSV PDB
6.5 -0.1588 7.701 View CSV PDB
7.0 -0.196 7.701 View CSV PDB
7.5 -0.2198 7.701 View CSV PDB
8.0 -0.2347 7.701 View CSV PDB
8.5 -0.2413 7.701 View CSV PDB
9.0 -0.2375 7.701 View CSV PDB