Project name: 33eaaf705960689

Status: done

Started: 2026-04-24 11:41:46
Chain sequence(s) A: MSIDLTGLSARELGALIRTAKKQQTIVAKRRPITKVRAQLTKLAKTEGYTIEELFGGAPAPRARKAAPAAKAPSKTAGRKLGKVAPKYRNPANPKETWTGRGKQPRWMAELTAKGNKKPEDFLIKKA
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/33eaaf705960689/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-3.5582
Maximal score value
1.4436
Average score
-1.4491
Total score value
-184.0308
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 1.2335
2 S A 0.8845
3 I A 1.4436
4 D A -0.4851
5 L A 0.2657
6 T A -0.0758
7 G A -0.4184
8 L A -0.1589
9 S A -0.6479
10 A A -0.8752
11 R A -1.8588
12 E A -1.2448
13 L A -0.1288
14 G A -0.6406
15 A A -0.8592
16 L A -0.1725
17 I A -0.5188
18 R A -2.4680
19 T A -1.9633
20 A A -2.0210
21 K A -3.2497
22 K A -3.3074
23 Q A -2.6177
24 Q A -2.5179
25 T A -1.8707
26 I A -1.0955
27 V A -0.4840
28 A A -1.3378
29 K A -2.6307
30 R A -2.4589
31 R A -2.6623
32 P A -1.1187
33 I A 0.4346
34 T A -0.5035
35 K A -1.7579
36 V A -0.9162
37 R A -1.0721
38 A A -1.3235
39 Q A -1.7332
40 L A -0.8151
41 T A -1.6441
42 K A -2.2579
43 L A -0.8787
44 A A 0.0000
45 K A -2.3848
46 T A -1.7362
47 E A -2.2668
48 G A -1.5039
49 Y A -0.7536
50 T A -1.0215
51 I A -0.6649
52 E A -1.8331
53 E A -1.6719
54 L A 0.4323
55 F A 0.9807
56 G A -0.6414
57 G A -0.9584
58 A A -0.8690
59 P A -1.0619
60 A A -0.9280
61 P A -1.6871
62 R A -2.6993
63 A A -2.2673
64 R A -3.1052
65 K A -2.8975
66 A A -1.2958
67 A A -0.6325
68 P A -0.7442
69 A A -0.4184
70 A A -0.8136
71 K A -1.7761
72 A A -1.1320
73 P A -1.1802
74 S A -1.4455
75 K A -1.9323
76 T A -1.3186
77 A A -1.4901
78 G A -1.8050
79 R A -2.4848
80 K A -2.3458
81 L A -0.4336
82 G A -1.0871
83 K A -1.4954
84 V A -0.4885
85 A A -0.4103
86 P A -0.9952
87 K A -1.8241
88 Y A -1.4009
89 R A -1.9337
90 N A 0.0000
91 P A -1.0884
92 A A -0.7077
93 N A -1.4263
94 P A -1.7570
95 K A -2.3715
96 E A -1.7275
97 T A -1.3324
98 W A -1.1510
99 T A -1.3950
100 G A -1.7255
101 R A -2.7349
102 G A -2.3858
103 K A -2.9180
104 Q A -2.3968
105 P A -2.0106
106 R A -2.6697
107 W A 0.0000
108 M A 0.0000
109 A A -1.7856
110 E A -2.8980
111 L A -2.3925
112 T A -2.3367
113 A A -1.9979
114 K A -2.8385
115 G A -2.5889
116 N A -3.0580
117 K A -3.5557
118 K A -3.4890
119 P A -2.4256
120 E A -3.3011
121 D A -3.5582
122 F A 0.0000
123 L A -1.5651
124 I A -1.4290
125 K A -2.5286
126 K A -2.3815
127 A A -1.1516
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 -1.6762 4.3109 View CSV PDB
4.5 -1.7293 4.1236 View CSV PDB
5.0 -1.7894 3.8777 View CSV PDB
5.5 -1.8296 3.6143 View CSV PDB
6.0 -1.8186 3.3739 View CSV PDB
6.5 -1.737 3.1969 View CSV PDB
7.0 -1.5912 3.0995 View CSV PDB
7.5 -1.4049 3.0588 View CSV PDB
8.0 -1.1992 3.0444 View CSV PDB
8.5 -0.9847 3.0397 View CSV PDB
9.0 -0.7665 3.0382 View CSV PDB