Project name: 1f9e07c42211c0e

Status: done

Started: 2025-07-31 13:59:12
Chain sequence(s) A: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
C: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
B: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
E: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
D: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
F: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
input PDB
Selected Chain(s) A,C,B,E,D,F
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 all 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                                          (00:10:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1f9e07c42211c0e/tmp/folded.pdb                (00:10:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:49)
Show buried residues
Minimal score value
-4.4108
Maximal score value
1.5648
Average score
-1.2804
Total score value
-460.9508
Download the table (csv)

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 1.0700
2 A A 0.0529
3 H A -1.4157
4 H A -2.5871
5 E A -3.3380
6 E A -3.4053
7 Q A 0.0000
8 H A -2.1412
9 G A -1.7363
10 G A -1.6060
11 H A -1.5142
12 H A -1.8594
13 H A -1.7361
14 H A -2.1531
15 H A -2.1464
16 H A -2.2945
17 H A -2.0409
18 T A -1.6147
19 H A -2.0870
20 H A -1.7872
21 H A -1.8751
22 H A -1.4247
23 Y A -0.2818
24 H A -1.3074
25 G A -1.5253
26 G A -2.0055
27 E A -2.7826
28 H A -2.3637
29 H A -2.1558
30 H A -2.5809
31 H A -2.7036
32 H A -2.6841
33 H A -2.3857
34 S A -1.7697
35 S A -1.5966
36 H A -2.4387
37 H A -2.8461
38 E A -3.3107
39 E A -2.6264
40 G A -1.2911
41 C A -0.2969
42 C A 0.2684
43 S A -0.0145
44 T A -0.5334
45 S A -1.2938
46 D A -2.2850
47 S A -1.7519
48 H A -1.6407
49 H A -2.2621
50 Q A 0.0000
51 E A -3.8695
52 E A -3.5991
53 G A -1.8200
54 C A -0.3320
55 C A 0.0000
56 H A -0.5396
57 G A 0.0000
58 H A -2.2646
59 H A -2.8340
60 E A -2.9194
1 M B 1.3085
2 A B 0.3694
3 H B -0.8250
4 H B -2.0622
5 E B -2.7000
6 E B -2.5364
7 Q B 0.0000
8 H B -1.3056
9 G B 0.0000
10 G B 0.0000
11 H B 0.0000
12 H B -1.1953
13 H B -1.2923
14 H B -1.6928
15 H B 0.0000
16 H B -1.6150
17 H B -1.3555
18 T B -1.2739
19 H B -1.5033
20 H B -1.5277
21 H B -1.3710
22 H B -1.2192
23 Y B 0.0000
24 H B -1.3501
25 G B -1.5504
26 G B -1.7957
27 E B -2.2157
28 H B -1.9118
29 H B -1.7766
30 H B -1.8234
31 H B -2.0481
32 H B -2.1129
33 H B -1.9701
34 S B -1.4838
35 S B -1.3361
36 H B -1.9216
37 H B -2.3476
38 E B -2.3796
39 E B -1.9426
40 G B 0.0000
41 C B -0.5287
42 C B 0.0000
43 S B -0.0328
44 T B 0.0000
45 S B -0.8777
46 D B -1.3355
47 S B 0.0000
48 H B 0.0000
49 H B -1.7279
50 Q B 0.0000
51 E B -4.2384
52 E B -3.8507
53 G B 0.0000
54 C B -1.0008
55 C B 0.0000
56 H B -0.3572
57 G B 0.0000
58 H B -2.0118
59 H B -2.7384
60 E B -3.5007
1 M C 1.4857
2 A C 0.6504
3 H C -0.3148
4 H C -1.2131
5 E C -1.7602
6 E C -1.5651
7 Q C 0.0000
8 H C -0.6440
9 G C 0.0000
10 G C 0.0000
11 H C 0.0000
12 H C -0.6787
13 H C 0.0000
14 H C -1.1599
15 H C 0.0000
16 H C -1.0437
17 H C -0.8049
18 T C -0.6738
19 H C -0.8936
20 H C -0.9335
21 H C -1.0550
22 H C -1.0021
23 Y C -0.5224
24 H C -1.2674
25 G C -1.2011
26 G C -1.2795
27 E C -1.7584
28 H C -1.3029
29 H C -1.1390
30 H C -1.1257
31 H C -1.3384
32 H C -1.3933
33 H C -1.4668
34 S C -1.0975
35 S C -0.9305
36 H C -1.2397
37 H C -1.4407
38 E C -1.5160
39 E C 0.0000
40 G C 0.0000
41 C C -0.1058
42 C C 0.0000
43 S C -0.1214
44 T C 0.0000
45 S C -0.4517
46 D C -0.7574
47 S C 0.0000
48 H C 0.0000
49 H C -1.2718
50 Q C 0.0000
51 E C -3.4075
52 E C -3.6444
53 G C 0.0000
54 C C -0.9296
55 C C 0.0000
56 H C -0.3351
57 G C 0.0000
58 H C -1.6224
59 H C -2.3155
60 E C -3.3402
1 M D 1.5648
2 A D 0.7970
3 H D -0.3928
4 H D -1.2366
5 E D -1.8183
6 E D -1.4432
7 Q D 0.0000
8 H D -0.5307
9 G D 0.0000
10 G D 0.0000
11 H D 0.0000
12 H D -0.6050
13 H D -0.7168
14 H D -1.1087
15 H D 0.0000
16 H D -1.0665
17 H D -0.7217
18 T D -0.6598
19 H D -0.8884
20 H D -1.0393
21 H D -0.9647
22 H D -1.0066
23 Y D 0.0000
24 H D -1.1962
25 G D -1.1130
26 G D -1.3352
27 E D -1.8168
28 H D -1.3065
29 H D -1.2084
30 H D -1.1046
31 H D -1.4452
32 H D -1.4804
33 H D -1.6176
34 S D -1.1845
35 S D -0.9613
36 H D -1.2034
37 H D -1.3595
38 E D -1.4790
39 E D 0.0000
40 G D 0.0000
41 C D -0.1243
42 C D 0.0000
43 S D -0.1253
44 T D 0.0000
45 S D -0.5780
46 D D -0.7742
47 S D 0.0000
48 H D 0.0000
49 H D -1.1532
50 Q D 0.0000
51 E D -3.4231
52 E D -3.9714
53 G D 0.0000
54 C D -0.9940
55 C D 0.0000
56 H D -0.3696
57 G D 0.0000
58 H D -1.6671
59 H D -2.2772
60 E D -3.3176
1 M E 1.4374
2 A E 0.4088
3 H E -0.9284
4 H E -2.0375
5 E E -2.6448
6 E E -2.1554
7 Q E 0.0000
8 H E -1.0209
9 G E 0.0000
10 G E 0.0000
11 H E 0.0000
12 H E -1.1572
13 H E 0.0000
14 H E -1.5269
15 H E 0.0000
16 H E -1.4575
17 H E -1.0572
18 T E -1.0462
19 H E -1.2917
20 H E -1.5731
21 H E -1.6558
22 H E -1.5671
23 Y E -0.9745
24 H E -1.6419
25 G E -1.5184
26 G E -1.8728
27 E E -2.3242
28 H E -1.9749
29 H E -1.8485
30 H E -1.7223
31 H E -2.0865
32 H E -2.0485
33 H E -2.1753
34 S E -1.5171
35 S E -1.3466
36 H E -1.8145
37 H E -2.1532
38 E E -2.2655
39 E E 0.0000
40 G E 0.0000
41 C E -0.4567
42 C E 0.0000
43 S E -0.0469
44 T E 0.0000
45 S E -0.8309
46 D E -1.2182
47 S E 0.0000
48 H E 0.0000
49 H E -1.8947
50 Q E 0.0000
51 E E -4.0223
52 E E -4.4108
53 G E 0.0000
54 C E -1.0966
55 C E 0.0000
56 H E -0.3916
57 G E 0.0000
58 H E -2.1439
59 H E -2.8102
60 E E -3.5514
1 M F 1.0735
2 A F -0.1315
3 H F -1.6796
4 H F -2.5604
5 E F -3.3901
6 E F -2.5755
7 Q F -2.1488
8 H F -1.5158
9 G F -1.4804
10 G F -1.6305
11 H F -1.9699
12 H F -1.6042
13 H F -1.6175
14 H F -1.9998
15 H F -1.8831
16 H F -1.9577
17 H F -1.2412
18 T F -1.1991
19 H F -1.6899
20 H F -2.1308
21 H F -2.1891
22 H F -2.1165
23 Y F -1.3907
24 H F -1.7487
25 G F -1.7787
26 G F -1.9001
27 E F -2.8634
28 H F -2.3299
29 H F -2.3397
30 H F -2.1835
31 H F -2.4122
32 H F -2.2273
33 H F -2.1747
34 S F -1.4855
35 S F -1.5210
36 H F -2.1811
37 H F -2.6476
38 E F -2.9870
39 E F -2.1889
40 G F -1.2164
41 C F -0.2513
42 C F 0.1509
43 S F -0.0729
44 T F -0.5798
45 S F -1.1493
46 D F -2.0970
47 S F -1.7831
48 H F -1.8039
49 H F -2.3423
50 Q F -3.2314
51 E F -4.1664
52 E F -3.9885
53 G F -2.7597
54 C F -1.0550
55 C F -0.0633
56 H F -0.6617
57 G F -1.4142
58 H F -2.1844
59 H F -3.1174
60 E F -3.1333
Download PDB file
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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 -2.1863 2.3107 View CSV PDB
4.5 -2.2522 2.3174 View CSV PDB
5.0 -2.3289 2.332 View CSV PDB
5.5 -2.3775 2.3556 View CSV PDB
6.0 -2.3654 2.383 View CSV PDB
6.5 -2.2989 2.4058 View CSV PDB
7.0 -2.2238 2.4197 View CSV PDB
7.5 -2.1779 2.4262 View CSV PDB
8.0 -2.1619 2.4286 View CSV PDB
8.5 -2.1609 2.4294 View CSV PDB
9.0 -2.164 2.4297 View CSV PDB