Project name: 519ca00feec6fa8

Status: done

Started: 2026-03-21 12:59:23
Chain sequence(s) A: MSYPGYPPPPGGYPPAAPGGGPWGGAAYPPPPSMPPIGLDNVATYAGQFNQDYLSGMAANMSGTFGGANMPNLYPGAPGAGYPPVPPGGFGQPPSAQQPVPPYGMYPPPGGNPPSRMPSYPPYPGAPVPGQPMPPPGQQPPGAYPGQPPVTYPGQPPVPLPGQQQPVPSYPGYPGSGTVTPAVPPTQFGSRGTITDAPGFDPLRDAEVLRKAMKGFGTDEQAIIDCLGSRSNKQRQQILLSFKTAYGKDLIKDLKSELSGNFEKTILALMKTPVLFDIYEIKEAIKGVGTDEACLIEILASRSNEHIRELNRAYKAEFKKTLEEAIRSDTSGHFQRLLISLSQGNRDESTNVDMSLAQRDAQELYAAGENRLGTDESKFNAVLCSRSRAHLVAVFNEYQRMTGRDIEKSICREMSGDLEEGMLAVVKCLKNTPAFFAERLNKAMRGAGTKDRTLIRIMVSRSETDLLDIRSEYKRMYGKSLYHDISGDTSGDYRKILLKICGGND
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/519ca00feec6fa8/tmp/folded.pdb                (00:06:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:35)
Show buried residues

Minimal score value
-3.7828
Maximal score value
1.7329
Average score
-0.6664
Total score value
-336.5086

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 1.2209
2 S A 0.8234
3 Y A 1.3567
4 P A 0.4547
5 G A 0.2569
6 Y A 0.9620
7 P A 0.0226
8 P A -0.3489
9 P A -0.5715
10 P A -0.6803
11 G A -0.6350
12 G A -0.2375
13 Y A 0.7801
14 P A 0.1110
15 P A -0.1018
16 A A -0.0461
17 A A -0.2323
18 P A -0.5676
19 G A -0.8933
20 G A -0.9149
21 G A -0.7141
22 P A -0.1315
23 W A 0.5912
24 G A -0.2129
25 G A -0.2586
26 A A 0.0668
27 A A 0.4778
28 Y A 1.0838
29 P A 0.1751
30 P A -0.2674
31 P A -0.3285
32 P A -0.4359
33 S A -0.2282
34 M A 0.1975
35 P A -0.0070
36 P A 0.0766
37 I A 0.2776
38 G A -0.8531
39 L A -0.9356
40 D A -1.8465
41 N A -1.1291
42 V A -0.3821
43 A A -0.4450
44 T A -0.6232
45 Y A -0.2877
46 A A -0.2090
47 G A -0.6229
48 Q A -1.1184
49 F A -0.1171
50 N A -1.4763
51 Q A -1.7671
52 D A -1.5209
53 Y A 0.6960
54 L A 1.2570
55 S A 0.0546
56 G A 0.0981
57 M A 0.7707
58 A A 0.5419
59 A A -0.1242
60 N A -0.8310
61 M A 0.5936
62 S A 0.0695
63 G A -0.2332
64 T A 0.4467
65 F A 1.5640
66 G A -0.0315
67 G A -0.5698
68 A A -0.7233
69 N A -0.9417
70 M A 0.1061
71 P A -0.2740
72 N A -0.1137
73 L A 1.4482
74 Y A 1.6211
75 P A 0.4773
76 G A -0.3628
77 A A -0.4472
78 P A -0.5345
79 G A -0.6540
80 A A -0.2015
81 G A 0.0369
82 Y A 0.9094
83 P A 0.5936
84 P A 0.6863
85 V A 1.4314
86 P A 0.3132
87 P A -0.3529
88 G A -0.4843
89 G A 0.0475
90 F A 1.1282
91 G A -0.2423
92 Q A -1.1871
93 P A -1.1661
94 P A -0.7312
95 S A -0.6026
96 A A -0.9307
97 Q A -1.9215
98 Q A -1.5940
99 P A -0.2836
100 V A 1.3782
101 P A 0.6586
102 P A 0.6532
103 Y A 1.4417
104 G A 0.9690
105 M A 1.6314
106 Y A 1.6542
107 P A 0.3647
108 P A -0.2544
109 P A -0.6297
110 G A -1.1830
111 G A -1.4491
112 N A -1.7772
113 P A -1.1338
114 P A -1.1435
115 S A -1.1121
116 R A -1.5130
117 M A -0.1401
118 P A 0.0517
119 S A 0.4270
120 Y A 1.1207
121 P A 0.4823
122 P A 0.3908
123 Y A 1.0454
124 P A 0.0695
125 G A -0.3469
126 A A 0.1371
127 P A 0.4139
128 V A 1.4219
129 P A 0.0158
130 G A -0.8196
131 Q A -1.4032
132 P A -0.5347
133 M A 0.4915
134 P A 0.0211
135 P A -0.3757
136 P A -0.7828
137 G A -1.4787
138 Q A -2.1280
139 Q A -2.0855
140 P A -1.4215
141 P A -0.8827
142 G A -0.3134
143 A A 0.4125
144 Y A 1.0316
145 P A -0.0823
146 G A -0.9919
147 Q A -1.4664
148 P A -0.6907
149 P A 0.1808
150 V A 1.7329
151 T A 1.3075
152 Y A 1.3545
153 P A 0.0294
154 G A -0.9850
155 Q A -1.2644
156 P A -0.6827
157 P A 0.2782
158 V A 1.6609
159 P A 1.1235
160 L A 1.4271
161 P A -0.0267
162 G A -1.3551
163 Q A -2.2550
164 Q A -2.3378
165 Q A -1.8989
166 P A -0.5609
167 V A 1.1338
168 P A 0.6265
169 S A 0.6254
170 Y A 1.3210
171 P A 0.3820
172 G A 0.2369
173 Y A 0.9298
174 P A -0.1159
175 G A -0.5390
176 S A -0.3650
177 G A -0.3467
178 T A 0.4133
179 V A 1.5262
180 T A 0.3518
181 P A 0.2838
182 A A 0.2055
183 V A 0.4380
184 P A -0.1911
185 P A -0.5179
186 T A -0.6546
187 Q A -1.1587
188 F A -0.4999
189 G A -0.8931
190 S A -1.1901
191 R A -1.6547
192 G A -1.1544
193 T A -0.6644
194 I A 0.0000
195 T A -1.4416
196 D A -1.9285
197 A A -1.0148
198 P A -0.8547
199 G A -0.8201
200 F A -0.9179
201 D A -1.4998
202 P A -0.8482
203 L A -0.6126
204 R A -1.9939
205 D A 0.0000
206 A A 0.0000
207 E A -1.5598
208 V A -1.2589
209 L A 0.0000
210 R A -2.6890
211 K A -3.0434
212 A A 0.0000
213 M A -2.1607
214 K A -2.7182
215 G A -0.8396
216 F A 0.9214
217 G A -0.4333
218 T A -1.5745
219 D A -2.3813
220 E A -2.3633
221 Q A -2.1682
222 A A -1.5347
223 I A 0.0000
224 I A 0.0000
225 D A -1.8375
226 C A 0.0000
227 L A 0.0000
228 G A 0.0000
229 S A -0.9616
230 R A -1.1831
231 S A 0.0000
232 N A -1.4843
233 K A -2.1863
234 Q A 0.0000
235 R A 0.0000
236 Q A 0.0000
237 Q A -0.7918
238 I A 0.0000
239 L A 0.0000
240 L A -0.3318
241 S A 0.0000
242 F A 0.0000
243 K A -2.1755
244 T A -0.9570
245 A A -0.5585
246 Y A -1.1246
247 G A -1.5470
248 K A -2.4036
249 D A -2.2227
250 L A 0.0000
251 I A 0.0000
252 K A -2.7370
253 D A -2.3360
254 L A 0.0000
255 K A -2.4974
256 S A -1.7542
257 E A -1.8427
258 L A 0.0000
259 S A -1.2489
260 G A -1.0932
261 N A -1.5299
262 F A 0.0000
263 E A -1.5644
264 K A -1.3817
265 T A 0.0000
266 I A 0.0000
267 L A -0.6523
268 A A 0.0000
269 L A 0.0000
270 M A 0.0000
271 K A -0.2302
272 T A -0.3757
273 P A -0.4188
274 V A -0.4094
275 L A 0.1107
276 F A 0.0000
277 D A 0.0000
278 I A 0.0000
279 Y A 0.1186
280 E A 0.0000
281 I A 0.0000
282 K A -0.9256
283 E A -1.2291
284 A A 0.0000
285 I A 0.0000
286 K A -1.9784
287 G A -0.8138
288 V A 0.8860
289 G A -0.4671
290 T A -1.1649
291 D A -1.6098
292 E A -1.6021
293 A A -0.9486
294 C A 0.0000
295 L A 0.0000
296 I A 0.0000
297 E A 0.0000
298 I A 0.0000
299 L A 0.0000
300 A A -0.1202
301 S A -0.2299
302 R A -0.6806
303 S A -1.7529
304 N A -2.7952
305 E A -3.0715
306 H A -2.2597
307 I A 0.0000
308 R A -3.7828
309 E A -2.9718
310 L A 0.0000
311 N A -2.4668
312 R A -2.9879
313 A A 0.0000
314 Y A 0.0000
315 K A -2.9715
316 A A -1.8549
317 E A -1.4791
318 F A -1.3726
319 K A -2.4366
320 K A -2.2434
321 T A -2.2129
322 L A 0.0000
323 E A -1.9244
324 E A -2.5572
325 A A 0.0000
326 I A 0.0000
327 R A -3.0121
328 S A -1.9355
329 D A -2.0266
330 T A -1.6676
331 S A -1.3504
332 G A -1.1746
333 H A -1.3073
334 F A 0.0000
335 Q A -1.7304
336 R A -1.9543
337 L A 0.0000
338 L A 0.0000
339 I A -0.9873
340 S A -0.8199
341 L A 0.0000
342 S A 0.0000
343 Q A -1.6115
344 G A 0.0000
345 N A -2.8855
346 R A -2.5135
347 D A -2.9691
348 E A -3.2263
349 S A -2.0499
350 T A -1.6509
351 N A -1.9571
352 V A 0.0000
353 D A -1.8968
354 M A -1.1012
355 S A -1.0576
356 L A -1.0567
357 A A 0.0000
358 Q A -2.3854
359 R A -2.6152
360 D A 0.0000
361 A A 0.0000
362 Q A -2.0334
363 E A -2.2259
364 L A 0.0000
365 Y A -1.3838
366 A A -1.4992
367 A A 0.0000
368 G A 0.0000
369 E A -1.6943
370 N A -2.1791
371 R A -2.1104
372 L A -0.1010
373 G A -1.0543
374 T A -1.6472
375 D A -2.0340
376 E A -1.6890
377 S A -1.3561
378 K A -1.3344
379 F A 0.0000
380 N A -0.9299
381 A A -0.5856
382 V A 0.0000
383 L A 0.0000
384 C A 0.0000
385 S A -1.5531
386 R A -1.7542
387 S A 0.0000
388 R A -1.8981
389 A A 0.0000
390 H A 0.0000
391 L A 0.0000
392 V A -0.3005
393 A A 0.0000
394 V A 0.0000
395 F A 0.0000
396 N A -2.3032
397 E A -2.2282
398 Y A 0.0000
399 Q A -2.6382
400 R A -2.5993
401 M A -1.4169
402 T A -1.4381
403 G A -1.8699
404 R A -2.5498
405 D A -2.3307
406 I A 0.0000
407 E A -1.5667
408 K A -2.5334
409 S A 0.0000
410 I A 0.0000
411 C A -1.5472
412 R A -2.4961
413 E A -1.9569
414 M A 0.0000
415 S A -1.2660
416 G A -1.2846
417 D A -1.7846
418 L A 0.0000
419 E A -1.6320
420 E A -1.7227
421 G A 0.0000
422 M A 0.0000
423 L A -0.6939
424 A A 0.0000
425 V A 0.0000
426 V A 0.0000
427 K A -0.6565
428 C A 0.0000
429 L A 0.0000
430 K A -0.9249
431 N A -0.7710
432 T A 0.0000
433 P A 0.0000
434 A A -0.5648
435 F A 0.0000
436 F A 0.0000
437 A A 0.0000
438 E A -0.7115
439 R A -1.1972
440 L A 0.0000
441 N A 0.0000
442 K A -2.5070
443 A A 0.0000
444 M A 0.0000
445 R A -3.0111
446 G A -1.9512
447 A A -1.0894
448 G A -1.5037
449 T A -2.1272
450 K A -2.7954
451 D A -1.8807
452 R A -1.4576
453 T A -1.1114
454 L A 0.0000
455 I A 0.0000
456 R A 0.0000
457 I A 0.0000
458 M A 0.0000
459 V A -0.0366
460 S A -0.1530
461 R A 0.0000
462 S A 0.0000
463 E A -1.2817
464 T A -0.8247
465 D A 0.0000
466 L A 0.0000
467 L A -0.2143
468 D A 0.0000
469 I A 0.0000
470 R A 0.0000
471 S A -0.9700
472 E A -1.0031
473 Y A 0.0000
474 K A -2.4789
475 R A -2.3195
476 M A -0.9145
477 Y A -0.9102
478 G A -1.6362
479 K A -2.5688
480 S A 0.0000
481 L A 0.0000
482 Y A -1.4951
483 H A -2.0769
484 D A -1.5882
485 I A 0.0000
486 S A -1.2936
487 G A -1.3357
488 D A -2.1068
489 T A 0.0000
490 S A -1.3921
491 G A -1.4344
492 D A -1.9405
493 Y A 0.0000
494 R A -1.9819
495 K A -2.4748
496 I A 0.0000
497 L A 0.0000
498 L A -1.0792
499 K A -1.1590
500 I A 0.0000
501 C A 0.0000
502 G A -0.9138
503 G A -1.3686
504 N A -2.5011
505 D A -2.8022
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.101 4.5218 View CSV PDB
4.5 -0.1401 4.5218 View CSV PDB
5.0 -0.1855 4.5218 View CSV PDB
5.5 -0.2292 4.5218 View CSV PDB
6.0 -0.2622 4.5218 View CSV PDB
6.5 -0.2778 4.5218 View CSV PDB
7.0 -0.2765 4.5218 View CSV PDB
7.5 -0.2638 4.5218 View CSV PDB
8.0 -0.2439 4.5218 View CSV PDB
8.5 -0.2176 4.5218 View CSV PDB
9.0 -0.1847 4.5218 View CSV PDB