Project name: ERG

Status: done

Started: 2026-01-30 13:06:21
Chain sequence(s) A: MASTIKEALSVVSEDQSLFECAYGTPHLAKTEMTASSSSDYGQTSKMSPRVPQQDWLSQPPARVTIKMECNPSQVNGSRNSPDECSVAKGGKMVGSPDTVGMNYGSYMEEKHMPPPNMTTNERRVIVPADPTLWSTDHVRQWLEWAVKEYGLPDVNILLFQNIDGKELCKMTKDDFQRLTPSYNADILLSHLHYLRETPLPHLTSDDVDKALQNSPRLMHARNTGGAAFIFPNTSVYPEATQRITTRPDLPYEPPRRSAWTGHGHPTPQSKAAQPSPSTVPKTEDQRPQLDPYQILGPTSSRLANPGSGQIQLWQFLLELLSDSSNSSCITWEGTNGEFKMTDPDEVARRWGERKSKPNMNYDKLSRALRYYYDKNIMTKVHGKRYAYKFDFHGIAQALQPHPPESSLYKYPSDLPYMGSYHAHPQKMNFVAPHPPALPVTSSSFFAAPNPYWNSPTGGIYPNTRLPTSHMPSHLGTYY
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5b08785199bd7e/tmp/folded.pdb                (00:07:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:02)
Show buried residues

Minimal score value
-4.0566
Maximal score value
3.3643
Average score
-0.7473
Total score value
-357.9365

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 1.2952
2 A A 0.3509
3 S A -0.2575
4 T A 0.0840
5 I A 0.9883
6 K A -1.0492
7 E A -0.9346
8 A A 0.7119
9 L A 1.7526
10 S A 0.8347
11 V A 1.5737
12 V A 1.7979
13 S A -0.1658
14 E A -2.2217
15 D A -2.5470
16 Q A -2.0967
17 S A -0.4945
18 L A 1.4722
19 F A 1.7835
20 E A -0.0345
21 C A 0.7982
22 A A 0.6978
23 Y A 1.0724
24 G A 0.1729
25 T A -0.3877
26 P A -0.5612
27 H A -0.2675
28 L A 0.6264
29 A A -0.2833
30 K A -1.7410
31 T A -1.5974
32 E A -1.6917
33 M A 0.1309
34 T A 0.1076
35 A A 0.0764
36 S A -0.3421
37 S A -0.4661
38 S A -0.8533
39 S A -1.0808
40 D A -1.4391
41 Y A -0.1119
42 G A -0.7011
43 Q A -1.2071
44 T A -1.2263
45 S A -1.0871
46 K A -1.2805
47 M A -0.0960
48 S A -0.6067
49 P A -0.6740
50 R A -1.3384
51 V A 0.2829
52 P A -0.6875
53 Q A -2.0722
54 Q A -2.2485
55 D A -1.6988
56 W A 0.7475
57 L A 1.3149
58 S A 0.1751
59 Q A -1.1307
60 P A -1.1690
61 P A -0.9916
62 A A -0.8000
63 R A -0.7792
64 V A 1.2197
65 T A 0.9569
66 I A 1.5772
67 K A -0.6591
68 M A -0.0645
69 E A -1.6071
70 C A -0.6091
71 N A -1.4347
72 P A -1.0318
73 S A -0.7855
74 Q A -0.6574
75 V A 0.3548
76 N A -0.9480
77 G A -1.1787
78 S A -1.8851
79 R A -2.7102
80 N A -2.3811
81 S A -1.6825
82 P A -1.8378
83 D A -2.6946
84 E A -2.4077
85 C A -0.2862
86 S A 0.7006
87 V A 1.5200
88 A A -0.0506
89 K A -1.6685
90 G A -1.8950
91 G A -1.6784
92 K A -1.0536
93 M A 0.8208
94 V A 1.6376
95 G A 0.4373
96 S A -0.5957
97 P A -1.3414
98 D A -1.6375
99 T A -0.2682
100 V A 1.2218
101 G A 0.3745
102 M A 0.8740
103 N A -0.1960
104 Y A 0.8328
105 G A 0.3772
106 S A 0.4753
107 Y A 1.0522
108 M A 0.0946
109 E A -2.3527
110 E A -3.1641
111 K A -3.1722
112 H A -2.1408
113 M A -0.3595
114 P A -0.6121
115 P A -0.5844
116 P A -0.6330
117 N A -1.0396
118 M A 0.0896
119 T A -0.6573
120 T A -1.6951
121 N A -2.8760
122 E A -3.7635
123 R A -3.6020
124 R A -2.7625
125 V A -0.3541
126 I A 1.5575
127 V A 0.8576
128 P A 0.5600
129 A A -0.1238
130 D A -0.8195
131 P A 0.0000
132 T A -0.9036
133 L A 0.7949
134 W A 0.0000
135 S A -0.9397
136 T A -2.1967
137 D A -2.0560
138 H A -0.5772
139 V A 0.0000
140 R A -1.4884
141 Q A -0.9082
142 W A 0.0000
143 L A 0.0000
144 E A -1.2337
145 W A -1.5910
146 A A 0.0000
147 V A -1.4653
148 K A -2.5771
149 E A -2.7239
150 Y A -1.2206
151 G A -1.6125
152 L A 0.0000
153 P A -1.2919
154 D A -2.0812
155 V A -0.7891
156 N A -0.5566
157 I A 0.3319
158 L A 1.1985
159 L A 0.7579
160 F A 0.0000
161 Q A -1.4800
162 N A -2.0111
163 I A -2.0031
164 D A -2.3254
165 G A 0.0000
166 K A -2.4071
167 E A -3.1479
168 L A 0.0000
169 C A -1.9205
170 K A -2.7626
171 M A -2.3246
172 T A -2.2680
173 K A -3.7582
174 D A -3.8623
175 D A -3.3123
176 F A 0.0000
177 Q A -3.3949
178 R A -3.1569
179 L A -1.0990
180 T A 0.0000
181 P A -1.0097
182 S A -0.9451
183 Y A 0.7646
184 N A 0.0000
185 A A 0.0000
186 D A -0.7777
187 I A 0.1195
188 L A 0.0000
189 L A 0.0000
190 S A -0.7819
191 H A 0.0000
192 L A 0.0000
193 H A -1.6209
194 Y A -1.0669
195 L A 0.0000
196 R A -2.5993
197 E A -2.5385
198 T A -1.4227
199 P A -1.0093
200 L A -0.1782
201 P A -0.3971
202 H A -0.1409
203 L A -0.4774
204 T A -0.9309
205 S A -1.5114
206 D A -2.7992
207 D A -2.2572
208 V A -1.9298
209 D A -3.4174
210 K A -3.5737
211 A A -2.1672
212 L A -1.9637
213 Q A -2.7631
214 N A -2.6102
215 S A -1.7478
216 P A -1.5420
217 R A -1.8284
218 L A -1.0732
219 M A -1.4407
220 H A -2.0843
221 A A -1.7243
222 R A -2.6230
223 N A -2.4912
224 T A -1.6547
225 G A -1.4448
226 G A -1.0172
227 A A 0.1128
228 A A 1.3277
229 F A 2.4164
230 I A 3.3643
231 F A 2.7422
232 P A 0.6318
233 N A -0.4839
234 T A 0.0079
235 S A 0.5580
236 V A 1.9058
237 Y A 1.5944
238 P A -0.0760
239 E A -1.5560
240 A A -1.0574
241 T A -1.4593
242 Q A -1.9835
243 R A -1.5113
244 I A 0.7550
245 T A -0.0239
246 T A -0.7754
247 R A -2.3540
248 P A -1.6947
249 D A -1.5699
250 L A 0.7537
251 P A 0.3875
252 Y A 0.5629
253 E A -1.4243
254 P A -1.3672
255 P A -2.0152
256 R A -2.9866
257 R A -2.9149
258 S A -1.3866
259 A A 0.2144
260 W A 1.0410
261 T A 0.1115
262 G A -0.8768
263 H A -1.7285
264 G A -1.6816
265 H A -1.6044
266 P A -0.9764
267 T A -0.7546
268 P A -0.9430
269 Q A -1.7924
270 S A -1.7120
271 K A -2.0032
272 A A -1.0524
273 A A -0.8696
274 Q A -1.3444
275 P A -1.0606
276 S A -0.7501
277 P A -0.3399
278 S A -0.0249
279 T A 0.3746
280 V A 1.1564
281 P A -0.4790
282 K A -2.2034
283 T A -2.2021
284 E A -3.7738
285 D A -4.0566
286 Q A -3.7515
287 R A -3.4564
288 P A -2.0202
289 Q A -1.7161
290 L A -0.1397
291 D A -1.3885
292 P A -0.5709
293 Y A -0.5276
294 Q A -0.9909
295 I A 0.0417
296 L A 0.0000
297 G A 0.0000
298 P A -0.4716
299 T A 0.0000
300 S A 0.0000
301 S A -0.7544
302 R A -0.9229
303 L A -0.1103
304 A A 0.0000
305 N A -1.8040
306 P A -1.3896
307 G A -1.5038
308 S A -1.5896
309 G A -1.9987
310 Q A -1.9868
311 I A 0.0000
312 Q A -1.3547
313 L A 0.0000
314 W A 0.0000
315 Q A 0.0000
316 F A 0.0000
317 L A 0.0000
318 L A 0.0000
319 E A -0.9020
320 L A 0.0000
321 L A 0.0000
322 S A -1.3044
323 D A -1.8879
324 S A -1.1467
325 S A -0.9713
326 N A -0.9277
327 S A -0.7636
328 S A -0.6309
329 C A 0.0000
330 I A 0.0000
331 T A -0.6541
332 W A -0.5064
333 E A -1.2032
334 G A -1.2151
335 T A -1.1506
336 N A -1.7612
337 G A 0.0000
338 E A -1.2108
339 F A 0.0000
340 K A -1.1275
341 M A 0.0000
342 T A -1.1026
343 D A -1.5826
344 P A -1.7984
345 D A -2.9388
346 E A -2.1615
347 V A 0.0000
348 A A 0.0000
349 R A -3.1569
350 R A -2.5048
351 W A 0.0000
352 G A 0.0000
353 E A -3.2949
354 R A -2.3823
355 K A -2.3678
356 S A -2.2548
357 K A -2.8723
358 P A -2.3605
359 N A -2.4605
360 M A -2.7851
361 N A -2.8156
362 Y A -2.4961
363 D A -3.2316
364 K A -3.1938
365 L A 0.0000
366 S A 0.0000
367 R A -2.7327
368 A A -1.3203
369 L A 0.0000
370 R A -1.6529
371 Y A -0.4601
372 Y A -1.2180
373 Y A -1.3936
374 D A -2.6216
375 K A -3.1448
376 N A -2.6450
377 I A 0.0000
378 M A 0.0000
379 T A -1.1544
380 K A -1.1586
381 V A -1.2614
382 H A -1.6989
383 G A -1.6292
384 K A -2.0625
385 R A -2.3536
386 Y A -1.1171
387 A A 0.0000
388 Y A 0.0000
389 K A -1.0122
390 F A 0.0000
391 D A -1.0554
392 F A -0.3667
393 H A -1.4379
394 G A 0.0000
395 I A 0.0000
396 A A -0.9847
397 Q A -2.1036
398 A A -1.3819
399 L A -0.6855
400 Q A -2.0167
401 P A -1.4940
402 H A -2.0272
403 P A -1.6259
404 P A -1.6407
405 E A -2.1159
406 S A -0.5230
407 S A 0.0336
408 L A 1.3619
409 Y A 1.4893
410 K A -0.0270
411 Y A 0.6888
412 P A -0.1953
413 S A -0.7397
414 D A -0.9615
415 L A 0.8560
416 P A 0.9271
417 Y A 1.6900
418 M A 1.6623
419 G A 0.4883
420 S A 0.4206
421 Y A 0.7384
422 H A -0.5879
423 A A -0.6848
424 H A -1.5507
425 P A -1.5409
426 Q A -2.1484
427 K A -2.0636
428 M A -0.2427
429 N A 0.2938
430 F A 2.3706
431 V A 2.4071
432 A A 1.1536
433 P A -0.3706
434 H A -1.2707
435 P A -0.8999
436 P A -0.1916
437 A A 0.6838
438 L A 1.7833
439 P A 1.3222
440 V A 1.9057
441 T A 0.5814
442 S A -0.0541
443 S A -0.0739
444 S A 0.9720
445 F A 2.7522
446 F A 2.8827
447 A A 1.2528
448 A A 0.0527
449 P A -0.8803
450 N A -1.0660
451 P A -0.0403
452 Y A 1.1272
453 W A 0.9653
454 N A -0.5280
455 S A -0.5356
456 P A -0.7921
457 T A -0.6033
458 G A -0.3962
459 G A 0.5251
460 I A 2.2664
461 Y A 1.7453
462 P A 0.2841
463 N A -1.5514
464 T A -1.3247
465 R A -1.4586
466 L A 0.4689
467 P A 0.1458
468 T A -0.2034
469 S A -0.5482
470 H A -0.6495
471 M A 0.3594
472 P A -0.2960
473 S A -0.3063
474 H A -0.5082
475 L A 0.9187
476 G A 0.3180
477 T A 1.0209
478 Y A 1.9657
479 Y A 1.9301
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2759 6.9891 View CSV PDB
4.5 -0.3443 6.9891 View CSV PDB
5.0 -0.4253 6.9891 View CSV PDB
5.5 -0.503 6.9891 View CSV PDB
6.0 -0.5616 6.9891 View CSV PDB
6.5 -0.595 6.9891 View CSV PDB
7.0 -0.608 6.9891 View CSV PDB
7.5 -0.6086 6.9891 View CSV PDB
8.0 -0.6011 6.9891 View CSV PDB
8.5 -0.5849 6.9891 View CSV PDB
9.0 -0.5572 6.9891 View CSV PDB