Project name: 9e80dedd9aec2a

Status: done

Started: 2026-10-21 12:59:20
Settings
Chain sequence(s) MSLKSERRGIHVDQSELLCKKGCGYYGNPAWQGFCSKCWREEYHKARQRQIQEDWELAERLQREEEEAFASSQSSQGAQSLTFSKFEEKKTNEKTRKVTTVKKFFSASSRAGSKKEIQEAKAPSPSINRQTSIETDRVTKEFIDFLKTFHKTGQEVYKQTKMFLEAMPYKRDLSIEEQSECTQDFYQNVAERLQTRGKVPPEKVEKMMDQIEKHIMTRLYKFVFCPETTDDEKKDLAIQKRIRALHWVTPQMLCVPVNEEIPEVSDMVVKAITDIIEMDSKRVPRDKLACITRCSKHIFNAIKITKNEPASADDFLPTLIYIVLKGNPPRLQSNIQYITRFCNPSRLMTGEDGYYFTNLCCAVAFIEKLDAQSLNLSQEDFDRYMSGQTSPRKQESESWSPEACLGVKQMYKNLDLLSQLNERQERIMTEAKKLEKDLIDWTDGIAKEVQDIVEKYPLEIKPPNQPLAAIDSENVENDKLPPPLQPQVYAG 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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9e80dedd9aec2a/tmp/folded.pdb                 (00:10:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:06)
Show buried residues

Minimal score value
-5.2041
Maximal score value
2.1752
Average score
-1.2767
Total score value
-626.8609

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 1.1345
2 S A 0.5222
3 L A 0.5657
4 K A -1.7720
5 S A -2.3145
6 E A -3.6541
7 R A -4.1043
8 R A -3.6358
9 G A -2.2536
10 I A -1.1468
11 H A -1.9676
12 V A -0.9904
13 D A -2.1605
14 Q A -2.1133
15 S A -1.9942
16 E A -2.5377
17 L A -0.8061
18 L A -0.8449
19 C A 0.0000
20 K A -2.7233
21 K A -2.4205
22 G A -1.4433
23 C A -0.5733
24 G A -0.1026
25 Y A 1.0666
26 Y A 0.7643
27 G A 0.0000
28 N A 0.0000
29 P A -0.5560
30 A A -0.4353
31 W A 0.0000
32 Q A -1.4304
33 G A -1.3834
34 F A -1.1111
35 C A 0.0000
36 S A -0.3191
37 K A -1.2301
38 C A -1.5212
39 W A -1.5953
40 R A -1.7394
41 E A -2.4979
42 E A -2.3782
43 Y A -1.7730
44 H A -3.1445
45 K A -3.6336
46 A A -2.7041
47 R A -2.9723
48 Q A -3.6731
49 R A -4.0704
50 Q A -3.5182
51 I A -1.8443
52 Q A -2.7622
53 E A -3.7213
54 D A -2.8504
55 W A -1.4106
56 E A -2.9023
57 L A -1.6813
58 A A -1.9067
59 E A -3.4606
60 R A -3.8546
61 L A -2.4863
62 Q A -4.4359
63 R A -5.2041
64 E A -5.0159
65 E A -4.6396
66 E A -4.3995
67 E A -3.8314
68 A A -2.1830
69 F A -0.5336
70 A A -1.0728
71 S A -0.9439
72 S A -0.7519
73 Q A -0.9563
74 S A -0.9760
75 S A -1.3744
76 Q A -1.9611
77 G A -1.4550
78 A A -1.1258
79 Q A -1.2094
80 S A 0.0271
81 L A 1.5569
82 T A 1.3232
83 F A 1.9151
84 S A 0.0938
85 K A -0.9502
86 F A -0.2811
87 E A -2.7125
88 E A -3.5713
89 K A -3.6078
90 K A -3.6719
91 T A -2.2920
92 N A -3.0568
93 E A -3.5456
94 K A -3.4869
95 T A -2.5428
96 R A -2.5960
97 K A -1.9632
98 V A 0.5929
99 T A 0.3125
100 T A 0.3797
101 V A 0.9550
102 K A -1.1060
103 K A -0.6778
104 F A 1.8865
105 F A 2.1752
106 S A 0.9236
107 A A 0.4610
108 S A -0.7419
109 S A -1.2085
110 R A -2.0557
111 A A -1.1671
112 G A -1.2980
113 S A -1.6273
114 K A -3.1837
115 K A -3.1328
116 E A -2.3538
117 I A -0.2424
118 Q A -1.9007
119 E A -2.3962
120 A A -1.9291
121 K A -2.3738
122 A A -1.1747
123 P A -0.8454
124 S A -0.4952
125 P A -0.1193
126 S A -0.1741
127 I A 0.3052
128 N A -1.6568
129 R A -2.4223
130 Q A -1.9422
131 T A -1.5793
132 S A -0.7678
133 I A 0.3780
134 E A -1.4024
135 T A 0.0000
136 D A -2.5613
137 R A -3.2906
138 V A 0.0000
139 T A -2.5913
140 K A -3.8810
141 E A -3.7088
142 F A 0.0000
143 I A -2.0324
144 D A -3.0947
145 F A -1.8979
146 L A 0.0000
147 K A -2.8600
148 T A -1.6162
149 F A -1.8187
150 H A -2.6699
151 K A -3.0219
152 T A -2.6727
153 G A 0.0000
154 Q A -3.0050
155 E A -2.6999
156 V A 0.0000
157 Y A -1.5907
158 K A -1.9169
159 Q A -1.2496
160 T A 0.0000
161 K A -1.4761
162 M A -0.3234
163 F A -0.3285
164 L A -0.8091
165 E A -1.4756
166 A A -0.5064
167 M A 0.0000
168 P A -0.6323
169 Y A 0.0648
170 K A -1.1630
171 R A -1.7778
172 D A -2.1111
173 L A -1.0957
174 S A -1.3058
175 I A 0.0000
176 E A -2.0629
177 E A -1.7206
178 Q A 0.0000
179 S A -1.3291
180 E A -1.6335
181 C A -1.0895
182 T A 0.0000
183 Q A -1.5688
184 D A -2.4494
185 F A 0.0000
186 Y A 0.0000
187 Q A -2.7475
188 N A -2.4572
189 V A 0.0000
190 A A -2.4423
191 E A -3.3817
192 R A -3.4215
193 L A 0.0000
194 Q A -3.0088
195 T A -2.7174
196 R A -3.2724
197 G A -2.8542
198 K A -2.8088
199 V A 0.0000
200 P A -1.9861
201 P A -2.6134
202 E A -3.5556
203 K A -3.3563
204 V A 0.0000
205 E A -3.7988
206 K A -3.5095
207 M A 0.0000
208 M A 0.0000
209 D A -1.8479
210 Q A -1.3014
211 I A 0.0000
212 E A 0.0000
213 K A -1.2483
214 H A 0.0000
215 I A 0.0000
216 M A 0.0000
217 T A 0.0000
218 R A -1.2670
219 L A 0.0000
220 Y A -0.7454
221 K A -1.4321
222 F A -0.5263
223 V A 0.0000
224 F A 0.0000
225 C A -1.4801
226 P A -1.5810
227 E A -2.3732
228 T A -1.6603
229 T A -2.3501
230 D A -3.5359
231 D A 0.0000
232 E A -3.7187
233 K A -3.4505
234 K A -2.9869
235 D A 0.0000
236 L A -1.0624
237 A A -1.6470
238 I A 0.0000
239 Q A -1.7463
240 K A -2.3890
241 R A -2.2351
242 I A 0.0000
243 R A -3.1206
244 A A -1.7635
245 L A 0.0000
246 H A -1.9251
247 W A 0.0000
248 V A 0.0000
249 T A -0.7307
250 P A -0.5998
251 Q A -1.0242
252 M A -0.5698
253 L A 0.0000
254 C A -0.7479
255 V A 0.0000
256 P A -0.8495
257 V A 0.0000
258 N A -1.5786
259 E A -2.0755
260 E A -2.6903
261 I A -1.6211
262 P A -2.1824
263 E A -2.5393
264 V A 0.0000
265 S A -1.7229
266 D A -2.0670
267 M A -1.2404
268 V A 0.0000
269 V A 0.3801
270 K A -0.7073
271 A A 0.0000
272 I A 0.0944
273 T A 0.0431
274 D A 0.0000
275 I A 0.0000
276 I A -0.1747
277 E A -1.0881
278 M A 0.0000
279 D A -1.0358
280 S A -1.0380
281 K A -1.5302
282 R A -1.6324
283 V A 0.0000
284 P A 0.0000
285 R A -1.9388
286 D A -2.0805
287 K A 0.0000
288 L A 0.0000
289 A A -1.1927
290 C A 0.0000
291 I A 0.0000
292 T A -1.2107
293 R A -1.4212
294 C A 0.0000
295 S A 0.0000
296 K A -1.5207
297 H A -1.2390
298 I A 0.0000
299 F A -0.8669
300 N A -1.5241
301 A A 0.0000
302 I A 0.0000
303 K A -2.5709
304 I A -1.5620
305 T A -1.8242
306 K A -2.5296
307 N A -2.9692
308 E A -3.2166
309 P A -1.9161
310 A A -1.5478
311 S A -1.0858
312 A A -0.8489
313 D A -1.7735
314 D A -0.9920
315 F A 0.0000
316 L A -0.1865
317 P A 0.0000
318 T A 0.0000
319 L A 0.0000
320 I A 0.0000
321 Y A 0.0000
322 I A 0.0000
323 V A 0.0000
324 L A 0.0000
325 K A -1.5957
326 G A -0.5367
327 N A -1.3843
328 P A 0.0000
329 P A -0.5495
330 R A -1.4149
331 L A 0.0000
332 Q A -1.3480
333 S A 0.0000
334 N A 0.0000
335 I A 0.0000
336 Q A -0.3797
337 Y A 0.0000
338 I A 0.0000
339 T A -0.2509
340 R A -0.8100
341 F A 0.0000
342 C A 0.0000
343 N A -0.7839
344 P A -0.5482
345 S A -0.6982
346 R A -0.9903
347 L A 0.0000
348 M A -0.0267
349 T A -0.5422
350 G A -1.2994
351 E A -1.9017
352 D A -1.3896
353 G A 0.0000
354 Y A -0.1422
355 Y A 0.0000
356 F A 0.0000
357 T A 0.1156
358 N A 0.0000
359 L A 0.0000
360 C A 0.0000
361 C A 0.1057
362 A A 0.0000
363 V A 0.0000
364 A A -0.8497
365 F A 0.0000
366 I A 0.0000
367 E A -2.2930
368 K A -2.6600
369 L A 0.0000
370 D A -2.7045
371 A A 0.0000
372 Q A -2.1913
373 S A -1.7995
374 L A 0.0000
375 N A -2.2860
376 L A -1.9073
377 S A -2.4861
378 Q A -3.5071
379 E A -3.6925
380 D A -3.1911
381 F A 0.0000
382 D A -3.7053
383 R A -3.6595
384 Y A 0.0000
385 M A -1.5779
386 S A -1.6670
387 G A -1.7407
388 Q A -2.1902
389 T A -2.0401
390 S A -1.7998
391 P A 0.0000
392 R A -2.5124
393 K A -3.5143
394 Q A -3.5062
395 E A -3.6585
396 S A -2.7808
397 E A -2.6798
398 S A -1.1080
399 W A -0.3100
400 S A -1.0346
401 P A -0.9356
402 E A -1.8348
403 A A -0.2729
404 C A 0.9022
405 L A 1.3111
406 G A 0.5949
407 V A 1.1004
408 K A -0.1282
409 Q A -0.7925
410 M A 0.1975
411 Y A -0.0322
412 K A -1.6134
413 N A -0.6458
414 L A 0.5057
415 D A -1.1577
416 L A -0.1042
417 L A 0.2893
418 S A -1.1243
419 Q A -1.9871
420 L A -1.4268
421 N A -3.1982
422 E A -4.1025
423 R A -4.0672
424 Q A -3.5927
425 E A -4.0144
426 R A -3.8281
427 I A -2.1949
428 M A -1.4643
429 T A -2.5312
430 E A -3.1295
431 A A -2.3097
432 K A -3.2137
433 K A -3.4510
434 L A -1.5919
435 E A -2.6589
436 K A -2.9263
437 D A -2.2748
438 L A 0.0260
439 I A 0.4415
440 D A -1.3197
441 W A 0.1251
442 T A -0.0046
443 D A -1.4335
444 G A -1.0027
445 I A -0.5156
446 A A -1.4647
447 K A -2.7357
448 E A -2.5736
449 V A -0.7943
450 Q A -2.3286
451 D A -2.9742
452 I A -0.6935
453 V A -0.2768
454 E A -2.1987
455 K A -1.6318
456 Y A 0.2306
457 P A 0.1625
458 L A 1.0188
459 E A -0.5303
460 I A 0.6296
461 K A -1.4866
462 P A -1.4470
463 P A -1.3442
464 N A -2.1362
465 Q A -1.5881
466 P A -0.4178
467 L A 1.1798
468 A A 0.7959
469 A A 0.4586
470 I A 0.9273
471 D A -1.5739
472 S A -1.4078
473 E A -2.4148
474 N A -1.9662
475 V A -0.7647
476 E A -2.8003
477 N A -3.0714
478 D A -3.1123
479 K A -2.4639
480 L A -0.1421
481 P A -0.1310
482 P A -0.0878
483 P A 0.1843
484 L A 0.5294
485 Q A -0.7765
486 P A -0.4587
487 Q A -0.1901
488 V A 1.6022
489 Y A 1.7132
490 A A 0.7448
491 G A 0.1108
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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 -1.033 4.7602 View CSV PDB
4.5 -1.1525 4.5795 View CSV PDB
5.0 -1.3064 4.5927 View CSV PDB
5.5 -1.4637 4.6276 View CSV PDB
6.0 -1.5896 4.7024 View CSV PDB
6.5 -1.6579 4.8248 View CSV PDB
7.0 -1.6643 4.9819 View CSV PDB
7.5 -1.6253 5.1558 View CSV PDB
8.0 -1.5613 5.3356 View CSV PDB
8.5 -1.4825 5.5864 View CSV PDB
9.0 -1.3913 5.9343 View CSV PDB