Project name: c615a8e1d9ab2d8

Status: done

Started: 2026-03-27 00:05:07
Chain sequence(s) A: MASNTSFLFVTVTLLLVLNVSSRALPPVADSTNIAARLTGGGLMQCWDALYELKSCTNEIVLFFLNGETKLGYGCCNAVDVITTDCWPAMLTSLGFTLEETNVLRGFCQSPNSGGSSPALSPVKL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c615a8e1d9ab2d8/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)
Show buried residues
Minimal score value
-1.922
Maximal score value
4.7739
Average score
0.2954
Total score value
36.92
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 0.7553
2 A A 0.2736
3 S A 0.0303
4 N A -0.0337
5 T A 1.0473
6 S A 1.6749
7 F A 3.2807
8 L A 3.6189
9 F A 4.5078
10 V A 4.6645
11 T A 4.0695
12 V A 4.7739
13 T A 4.2483
14 L A 4.7644
15 L A 4.7056
16 L A 4.3224
17 V A 4.4762
18 L A 3.5592
19 N A 1.7605
20 V A 2.2665
21 S A 0.2118
22 S A -0.6216
23 R A -1.3536
24 A A -0.3759
25 L A 0.9252
26 P A 0.5795
27 P A 0.5640
28 V A 1.2564
29 A A -0.2588
30 D A -1.6602
31 S A -0.9817
32 T A -0.9852
33 N A -1.1526
34 I A 0.2993
35 A A 0.0112
36 A A -0.6792
37 R A -0.8389
38 L A 0.2676
39 T A -0.1123
40 G A -0.6688
41 G A -0.9187
42 G A -1.1193
43 L A 0.0000
44 M A -0.6238
45 Q A -1.6456
46 C A 0.0000
47 W A -0.4366
48 D A -1.8067
49 A A 0.0000
50 L A -0.2278
51 Y A -0.5132
52 E A -1.6927
53 L A -0.9345
54 K A -1.9127
55 S A -1.4299
56 C A 0.0000
57 T A -1.1164
58 N A -1.2710
59 E A -0.6984
60 I A 0.6002
61 V A 1.5953
62 L A 0.8944
63 F A 0.7857
64 F A 2.6322
65 L A 2.0600
66 N A -0.2724
67 G A -0.6915
68 E A -1.8425
69 T A -1.5445
70 K A -1.8452
71 L A -0.6758
72 G A -0.0355
73 Y A 0.8105
74 G A -0.1230
75 C A 0.0000
76 C A -0.2274
77 N A -1.1402
78 A A 0.0000
79 V A -0.1899
80 D A -1.7987
81 V A -1.1948
82 I A -0.5379
83 T A -0.6671
84 T A -1.1309
85 D A -1.9220
86 C A 0.0000
87 W A 0.1168
88 P A 0.0000
89 A A 0.1440
90 M A 0.6756
91 L A 1.3023
92 T A 0.9133
93 S A 0.0000
94 L A 1.8381
95 G A 1.1108
96 F A 1.1648
97 T A -0.0168
98 L A -0.0410
99 E A -1.7421
100 E A -1.1287
101 T A 0.0000
102 N A -0.6446
103 V A 0.8186
104 L A 1.0329
105 R A 0.1378
106 G A 0.3689
107 F A 1.4967
108 C A 0.6511
109 Q A -0.8166
110 S A -0.8207
111 P A -0.6674
112 N A -1.5627
113 S A -1.2015
114 G A -1.1038
115 G A -0.9495
116 S A -0.5644
117 S A 0.2674
118 P A 0.1481
119 A A 0.4797
120 L A 1.4495
121 S A 0.6567
122 P A 0.6377
123 V A 1.4165
124 K A -0.1750
125 L A 1.1435
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 1.2603 7.3343 View CSV PDB
4.5 1.1877 7.3343 View CSV PDB
5.0 1.0969 7.3343 View CSV PDB
5.5 1.0015 7.3343 View CSV PDB
6.0 0.9156 7.3343 View CSV PDB
6.5 0.8505 7.3343 View CSV PDB
7.0 0.8087 7.3343 View CSV PDB
7.5 0.7842 7.3343 View CSV PDB
8.0 0.7699 7.3343 View CSV PDB
8.5 0.7635 7.3343 View CSV PDB
9.0 0.7676 7.3343 View CSV PDB