Project name: d69a6e374c9b867

Status: done

Started: 2026-08-14 13:34:29
Chain sequence(s) A: MRCVGIGNRDFVEGLSGATWVDVVLEHGSCVTTMAKNKPTLDIELLKTEVTNPAVLRKLCIEAKISNTTTDSRCPTQGEATLVEEQDANFVCRRTFVDRGWGNGCGLFGKGSLLTCAKFKCVTKLEGKIVQYENLKYSVIVTVHTGDQHQVGNETTEHGTIATITPQAPTSEIQLTDYGALTLDCSPRTGLDFNEMVLLTMKEKSWLVHKQWFLDLPLPWTSGASTSQETWNRQDLLVTFKTAHAKKQEVVVLGSQEGAMHTALTGATEIQTSGTTTIFAGHLKCRLKMDKLTLKGMSYVMCTGSFKLEKEVAETQHGTVLVQVKYEGTDAPCKIPFSTQDEKGVTQNGRLITANPIVTDKEKPVNIETEPPFGESYIVVGAGEKALKLSWFKKGSSIGKMFEATARGARRMAILGDTAWDFGSIGGVFTSVGKLVHQVFGTAYGVLFSGVSWTMKIGIGILLTWLGLNSRSTSLSMTCIAVGMVTLYLGVMVQA
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 globular. Max 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                                          (00:12:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d69a6e374c9b867/tmp/folded.pdb                (00:12:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:57)
Show buried residues

Minimal score value
-3.5748
Maximal score value
3.1169
Average score
-0.472
Total score value
-233.6404

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 0.0000
2 R A 0.0000
3 C A 0.0000
4 V A -0.3746
5 G A -1.0336
6 I A -1.1262
7 G A -1.4691
8 N A -2.1067
9 R A -1.1695
10 D A -0.6520
11 F A -0.1299
12 V A 0.0000
13 E A -1.5788
14 G A -0.5352
15 L A 0.5916
16 S A -0.6078
17 G A -0.7434
18 A A -0.4107
19 T A -0.7687
20 W A -0.3432
21 V A 0.0000
22 D A 0.0000
23 V A 0.0000
24 V A 0.0000
25 L A 0.0000
26 E A -0.6518
27 H A -0.4144
28 G A -0.7576
29 S A -1.0015
30 C A 0.0000
31 V A 0.0000
32 T A 0.0000
33 T A 0.0000
34 M A 0.0000
35 A A -1.5309
36 K A -2.5173
37 N A -2.2152
38 K A -1.8410
39 P A 0.0000
40 T A 0.0000
41 L A 0.0000
42 D A 0.0000
43 I A 0.0000
44 E A -0.2337
45 L A 0.0000
46 L A -0.0957
47 K A -0.4880
48 T A 0.0000
49 E A -0.6549
50 V A 0.0000
51 T A -1.1181
52 N A -1.4060
53 P A -0.7068
54 A A -0.1400
55 V A 0.2232
56 L A 0.3993
57 R A 0.0453
58 K A 0.0000
59 L A 0.0000
60 C A 0.0000
61 I A 0.0000
62 E A -1.0415
63 A A -0.8504
64 K A -1.3344
65 I A -0.9314
66 S A -1.3270
67 N A -1.4962
68 T A -1.2461
69 T A -0.6141
70 T A -1.6177
71 D A -1.5613
72 S A -1.7919
73 R A -2.2827
74 C A -1.2716
75 P A 0.0000
76 T A -1.1001
77 Q A -1.8162
78 G A -2.0436
79 E A -2.4693
80 A A 0.0000
81 T A -0.9145
82 L A 0.0098
83 V A 0.6762
84 E A -1.0256
85 E A -2.1340
86 Q A -1.8935
87 D A -1.6039
88 A A -1.1956
89 N A -1.3871
90 F A -1.3679
91 V A 0.0000
92 C A -1.7030
93 R A -2.3380
94 R A -1.3038
95 T A -0.2747
96 F A 0.2245
97 V A 0.0000
98 D A -2.1171
99 R A 0.0000
100 G A 0.6959
101 W A 1.2183
102 G A 0.0162
103 N A -0.9766
104 G A -0.5283
105 C A 0.0000
106 G A 0.7270
107 L A 1.9278
108 F A 1.8767
109 G A -0.1048
110 K A -1.5292
111 G A 0.0000
112 S A 0.0000
113 L A 0.0000
114 L A 0.0000
115 T A 0.0000
116 C A 0.0000
117 A A 0.0000
118 K A -1.4500
119 F A 0.0000
120 K A -1.5493
121 C A -0.6129
122 V A 0.3688
123 T A -0.6881
124 K A -1.1849
125 L A 0.0000
126 E A -0.8267
127 G A 0.0000
128 K A -0.3333
129 I A -0.4424
130 V A 0.0000
131 Q A -1.6381
132 Y A -1.4494
133 E A -1.4999
134 N A -1.3821
135 L A 0.0000
136 K A -1.3248
137 Y A 0.0000
138 S A 0.0000
139 V A 0.0000
140 I A 0.0000
141 V A 0.0000
142 T A 0.0000
143 V A 0.0000
144 H A 0.0000
145 T A -0.5132
146 G A 0.0000
147 D A -1.0287
148 Q A -1.2040
149 H A -1.4948
150 Q A 0.0000
151 V A -0.4261
152 G A -0.8590
153 N A -1.6170
154 E A -2.2342
155 T A -1.6530
156 T A -1.3070
157 E A -2.2483
158 H A -1.5197
159 G A -0.7628
160 T A -0.2517
161 I A 0.4601
162 A A 0.0000
163 T A -0.2836
164 I A 0.0000
165 T A -0.9498
166 P A -1.3056
167 Q A -1.4643
168 A A -0.8007
169 P A -0.7364
170 T A -1.0392
171 S A -1.0389
172 E A -2.2877
173 I A 0.0000
174 Q A -2.0175
175 L A 0.0000
176 T A -1.3446
177 D A -2.1224
178 Y A 0.0000
179 G A -1.7213
180 A A -2.0853
181 L A 0.0000
182 T A -1.8638
183 L A 0.0000
184 D A -1.3219
185 C A 0.0000
186 S A -1.0576
187 P A 0.0000
188 R A -2.2755
189 T A -1.4215
190 G A -1.1334
191 L A -1.3082
192 D A -2.8235
193 F A 0.0000
194 N A -2.2621
195 E A -2.8819
196 M A -1.8098
197 V A 0.0000
198 L A 0.0000
199 L A 0.0000
200 T A -1.5290
201 M A 0.0000
202 K A -3.0409
203 E A -3.1874
204 K A -2.7347
205 S A 0.0000
206 W A 0.0000
207 L A 0.0000
208 V A 0.0000
209 H A -1.6086
210 K A -1.9074
211 Q A -1.9806
212 W A -1.1026
213 F A 0.0000
214 L A -0.8417
215 D A -1.8176
216 L A -0.7075
217 P A -0.8635
218 L A 0.0000
219 P A 0.0000
220 W A -0.5674
221 T A 0.0000
222 S A -0.2932
223 G A -0.1038
224 A A -0.1428
225 S A -0.5581
226 T A -0.9191
227 S A -1.0841
228 Q A -1.8150
229 E A -1.7946
230 T A -1.1104
231 W A -1.0772
232 N A -1.6344
233 R A -2.4512
234 Q A 0.0000
235 D A -2.1437
236 L A -0.7760
237 L A 0.0000
238 V A 0.0000
239 T A -0.5089
240 F A -1.2409
241 K A -1.9815
242 T A -1.4506
243 A A -1.9836
244 H A -2.5773
245 A A -2.2164
246 K A -3.3393
247 K A -3.5396
248 Q A -2.9417
249 E A -2.6287
250 V A 0.0000
251 V A 0.0728
252 V A 0.3270
253 L A 0.3860
254 G A -0.5825
255 S A -0.6703
256 Q A -0.8830
257 E A -1.3594
258 G A -0.9201
259 A A -0.5221
260 M A 0.0000
261 H A -0.6712
262 T A -0.4336
263 A A -0.2505
264 L A 0.0000
265 T A -0.5883
266 G A -0.7933
267 A A -0.8212
268 T A -0.8429
269 E A -2.1340
270 I A 0.0000
271 Q A -1.9920
272 T A -1.5853
273 S A -1.1344
274 G A -0.7455
275 T A -0.7321
276 T A -0.7928
277 T A -0.4710
278 I A 0.0000
279 F A 0.5048
280 A A 0.0920
281 G A -0.0684
282 H A -0.4809
283 L A 0.0000
284 K A -0.8523
285 C A 0.0000
286 R A -0.9826
287 L A 0.0000
288 K A -1.7136
289 M A 0.0000
290 D A -2.4876
291 K A -2.7079
292 L A 0.0000
293 T A -1.2299
294 L A -0.5967
295 K A -0.6622
296 G A 0.1526
297 M A 0.7501
298 S A 0.7764
299 Y A 1.3041
300 V A 2.1710
301 M A 1.4657
302 C A 0.0000
303 T A -0.3737
304 G A -1.0721
305 S A -1.6350
306 F A 0.0000
307 K A -1.5356
308 L A -1.2321
309 E A -2.1751
310 K A -2.9270
311 E A -2.7487
312 V A -1.3693
313 A A -1.5365
314 E A -2.2839
315 T A -1.6288
316 Q A -2.0267
317 H A -1.4584
318 G A -1.6235
319 T A 0.0000
320 V A 0.0000
321 L A -0.6187
322 V A 0.0000
323 Q A 0.0000
324 V A 0.0000
325 K A -2.3568
326 Y A 0.0000
327 E A -2.7778
328 G A -1.5460
329 T A -1.3327
330 D A -1.1506
331 A A -1.1061
332 P A -0.5646
333 C A 0.0000
334 K A 0.6307
335 I A 0.0000
336 P A 0.3356
337 F A 0.2294
338 S A -0.3372
339 T A 0.0000
340 Q A -1.3682
341 D A -1.9657
342 E A -2.8813
343 K A -2.3237
344 G A -1.1408
345 V A 0.2863
346 T A -0.4000
347 Q A -1.0478
348 N A -1.8193
349 G A -1.5697
350 R A -1.7706
351 L A -0.6624
352 I A 0.0000
353 T A 0.0000
354 A A -0.7149
355 N A -0.3676
356 P A 0.0000
357 I A 0.0000
358 V A 0.0000
359 T A -1.5813
360 D A -2.9916
361 K A -3.5748
362 E A -3.5113
363 K A -2.7117
364 P A -2.1623
365 V A 0.0000
366 N A 0.0000
367 I A 0.0000
368 E A 0.0000
369 T A 0.0000
370 E A -1.3112
371 P A 0.0000
372 P A -0.9043
373 F A -0.2958
374 G A -0.5661
375 E A -1.4916
376 S A 0.0000
377 Y A -0.9378
378 I A 0.0000
379 V A 0.0000
380 V A 0.0000
381 G A 0.0000
382 A A -0.7997
383 G A -1.7635
384 E A -2.6892
385 K A -2.6211
386 A A -1.7713
387 L A -1.2255
388 K A -1.6552
389 L A -0.4618
390 S A -0.5192
391 W A 0.1180
392 F A 0.8742
393 K A 0.0000
394 K A -1.5632
395 G A -1.0734
396 S A -0.1446
397 S A 0.4395
398 I A 1.7612
399 G A 0.3507
400 K A -0.6287
401 M A 0.6834
402 F A 1.1750
403 E A -1.1487
404 A A -0.9908
405 T A -0.8264
406 A A -1.4594
407 R A -2.8199
408 G A -1.5991
409 A A -1.3072
410 R A -2.0113
411 R A -1.0459
412 M A -0.3426
413 A A 0.3349
414 I A 1.3650
415 L A 0.0000
416 G A -0.5249
417 D A -0.2978
418 T A -0.4014
419 A A 0.0000
420 W A -0.1470
421 D A -0.2924
422 F A 0.0177
423 G A -0.2008
424 S A -0.1155
425 I A 0.1385
426 G A 0.1814
427 G A 1.1446
428 V A 2.7211
429 F A 3.1169
430 T A 1.7569
431 S A 1.9870
432 V A 3.0828
433 G A 1.9103
434 K A 1.3175
435 L A 2.7445
436 V A 2.8356
437 H A 1.0486
438 Q A 0.6001
439 V A 2.2031
440 F A 1.5358
441 G A 0.7445
442 T A 0.7930
443 A A 1.3714
444 Y A 1.3198
445 G A 1.1943
446 V A 2.2548
447 L A 2.2551
448 F A 0.0000
449 S A 0.5610
450 G A -0.0277
451 V A 0.4341
452 S A 0.6101
453 W A 1.3582
454 T A 0.9561
455 M A 1.2741
456 K A 1.5181
457 I A 1.7224
458 G A 1.1359
459 I A 1.6128
460 G A 0.0000
461 I A 2.5515
462 L A 2.9929
463 L A 2.5220
464 T A 0.0000
465 W A 2.9024
466 L A 2.4403
467 G A 0.0000
468 L A 1.9923
469 N A -0.1488
470 S A -0.1850
471 R A -1.7099
472 S A -0.5459
473 T A 0.1398
474 S A 0.4420
475 L A 1.4165
476 S A 0.0000
477 M A 1.7782
478 T A 1.2089
479 C A 2.1620
480 I A 2.5004
481 A A 1.3487
482 V A 1.4081
483 G A 0.0000
484 M A 1.8057
485 V A 1.5866
486 T A 0.0000
487 L A 1.9090
488 Y A 1.6840
489 L A 1.7556
490 G A 0.0000
491 V A 2.0404
492 M A 1.6466
493 V A 2.2003
494 Q A 0.3378
495 A A 0.4178
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3093 5.7638 View CSV PDB
4.5 -0.3656 5.7638 View CSV PDB
5.0 -0.4335 5.7638 View CSV PDB
5.5 -0.4996 5.7638 View CSV PDB
6.0 -0.549 5.7638 View CSV PDB
6.5 -0.5695 5.7638 View CSV PDB
7.0 -0.5599 5.7638 View CSV PDB
7.5 -0.5297 5.7638 View CSV PDB
8.0 -0.4878 5.7638 View CSV PDB
8.5 -0.4382 5.7638 View CSV PDB
9.0 -0.3824 5.7638 View CSV PDB