Project name: ae8bffeada23e61

Status: done

Started: 2026-06-24 20:07:56
Chain sequence(s) A: LAPGAAGLLAPEEPALAAALAELLAALGLEALAEAAGGAEALALLAAGGAALLLAELALPELGGLALLEALAAEPALAGLPALALLAEEEPELLAALAAAGAAGALALPLGAAELAAALAALAAALGL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae8bffeada23e61/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-3.4317
Maximal score value
1.7807
Average score
-0.4851
Total score value
-62.099
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 L A 0.8002
2 A A 0.2415
3 P A -0.5608
4 G A -0.9497
5 A A -0.5937
6 A A -0.4414
7 G A 0.0000
8 L A 0.0000
9 L A 0.0000
10 A A 0.0000
11 P A 0.0000
12 E A -2.5234
13 E A -2.2890
14 P A -1.4383
15 A A -0.6091
16 L A -0.7917
17 A A -1.1782
18 A A -0.7291
19 A A -0.4621
20 L A 0.0000
21 A A -1.1680
22 E A -1.8188
23 L A -0.8652
24 L A 0.0000
25 A A -1.0974
26 A A -0.3530
27 L A -0.0331
28 G A -0.6692
29 L A 0.0000
30 E A -1.9312
31 A A -1.0781
32 L A -0.0509
33 A A -0.6629
34 E A -1.7607
35 A A 0.0000
36 A A -1.5768
37 G A 0.0000
38 G A 0.0000
39 A A -0.7586
40 E A -1.4491
41 A A 0.0000
42 L A 0.0271
43 A A -0.0427
44 L A -0.0091
45 L A 0.0000
46 A A -0.0951
47 A A 0.0202
48 G A -0.4110
49 G A -0.3989
50 A A 0.0340
51 A A 0.0454
52 L A 0.0000
53 L A 0.0000
54 L A 0.0000
55 A A 0.0000
56 E A -0.5890
57 L A -0.1745
58 A A -0.7055
59 L A 0.0000
60 P A -1.4351
61 E A -1.8871
62 L A -0.6741
63 G A -0.6636
64 G A 0.0000
65 L A 0.0526
66 A A -0.5258
67 L A 0.0000
68 L A 0.0000
69 E A -1.9020
70 A A -1.0054
71 L A 0.0000
72 A A -1.0481
73 A A -0.9944
74 E A -1.3472
75 P A -0.7115
76 A A -0.3933
77 L A -0.2796
78 A A -0.6733
79 G A -0.3856
80 L A -0.0028
81 P A 0.0576
82 A A 0.0000
83 L A 0.0000
84 A A 0.0000
85 L A 0.0000
86 L A 0.0000
87 A A -1.2937
88 E A -2.9275
89 E A -3.4317
90 E A -3.1279
91 P A -2.1051
92 E A -2.2585
93 L A -1.3461
94 L A -0.7204
95 A A -0.5053
96 A A -0.4851
97 L A 0.0000
98 A A -0.0307
99 A A -0.1560
100 A A 0.0000
101 G A -0.7590
102 A A -0.2944
103 A A -0.0245
104 G A -0.0596
105 A A -0.0449
106 L A -0.5149
107 A A -0.8015
108 L A -0.3229
109 P A -0.1698
110 L A -0.2415
111 G A -0.5793
112 A A -0.5639
113 A A -0.6593
114 E A -1.6042
115 L A 0.0000
116 A A -0.3028
117 A A -0.4626
118 A A -0.3396
119 L A 0.0000
120 A A 0.3284
121 A A 0.2197
122 L A 0.0000
123 A A 0.9989
124 A A 0.7631
125 A A 0.7174
126 L A 1.2894
127 G A 0.8517
128 L A 1.7807
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.7784 2.8991 View CSV PDB
4.5 0.6867 2.8991 View CSV PDB
5.0 0.5546 2.8991 View CSV PDB
5.5 0.4039 2.8991 View CSV PDB
6.0 0.2581 2.8991 View CSV PDB
6.5 0.1409 2.8991 View CSV PDB
7.0 0.0691 2.8991 View CSV PDB
7.5 0.0362 2.8991 View CSV PDB
8.0 0.0241 2.8991 View CSV PDB
8.5 0.02 2.8991 View CSV PDB
9.0 0.0187 2.8991 View CSV PDB