Project name: HLF

Status: done

Started: 2026-01-30 07:10:51
Chain sequence(s) A: MKALSPVRGCYEAVCCLSERSLAIARGRGKGPAAEEPLSLLDDMNHCYSRLRELVPGVPRGTQLSQVEILQRVIDYILDLQVVLAEPAPGPPDGPHLPIQTAELTPELVISNDKRSFCH
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 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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e47b3da3466e69b/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)
Show buried residues
Minimal score value
-3.6947
Maximal score value
2.6893
Average score
-0.4079
Total score value
-48.5384
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 0.4398
2 K A -0.7784
3 A A 0.1934
4 L A 1.0455
5 S A 0.4598
6 P A 0.6193
7 V A 1.2573
8 R A -0.4789
9 G A -0.1263
10 C A 1.0109
11 Y A 0.9950
12 E A -0.3947
13 A A 0.8865
14 V A 2.0147
15 C A 0.7582
16 C A 0.4484
17 L A 0.9592
18 S A -0.0526
19 E A -1.4000
20 R A -1.4649
21 S A -0.5281
22 L A -0.4011
23 A A -0.7291
24 I A 0.2656
25 A A -0.8490
26 R A -2.3158
27 G A -1.8073
28 R A -2.8164
29 G A -2.8826
30 K A -2.8633
31 G A -1.7349
32 P A -1.1046
33 A A -1.1675
34 A A -1.5140
35 E A -2.2757
36 E A -1.8488
37 P A -0.3292
38 L A 0.8737
39 S A 0.0859
40 L A 0.9806
41 L A 0.6738
42 D A -1.0685
43 D A -1.2204
44 M A -0.6819
45 N A -2.0794
46 H A -1.9004
47 C A -1.0945
48 Y A -1.4288
49 S A -1.8138
50 R A -2.5183
51 L A -1.0379
52 R A -1.8690
53 E A -2.1632
54 L A 0.1375
55 V A 0.0000
56 P A -0.4577
57 G A -0.9443
58 V A -1.2314
59 P A -1.7938
60 R A -2.7323
61 G A -1.6863
62 T A -1.3733
63 Q A -1.7671
64 L A -0.7821
65 S A -0.6386
66 Q A -0.7837
67 V A 0.6885
68 E A -0.5680
69 I A 0.0000
70 L A 0.3439
71 Q A -0.7244
72 R A -0.4874
73 V A 0.8058
74 I A 1.1107
75 D A -0.6754
76 Y A 0.4135
77 I A 1.9323
78 L A 1.8568
79 D A 0.4363
80 L A 1.7200
81 Q A 1.0017
82 V A 2.2893
83 V A 2.5410
84 L A 2.0076
85 A A 0.7564
86 E A -0.6729
87 P A -0.7046
88 A A -0.3759
89 P A -0.8963
90 G A -1.1350
91 P A -1.2218
92 P A -1.5264
93 D A -2.4445
94 G A -1.6360
95 P A -0.9980
96 H A -0.4789
97 L A 1.1792
98 P A 0.7760
99 I A 1.5896
100 Q A -0.3242
101 T A -0.3743
102 A A -0.4898
103 E A -1.2918
104 L A 0.2608
105 T A -0.3291
106 P A -0.1947
107 E A -0.1514
108 L A 2.0711
109 V A 2.6893
110 I A 2.3819
111 S A 0.1527
112 N A -2.1052
113 D A -3.5368
114 K A -3.6947
115 R A -2.8173
116 S A -0.8304
117 F A 1.2406
118 C A 0.9085
119 H A -0.1819
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 0.4823 4.3082 View CSV PDB
4.5 0.3632 4.105 View CSV PDB
5.0 0.2108 3.8273 View CSV PDB
5.5 0.0518 3.6278 View CSV PDB
6.0 -0.0876 3.6532 View CSV PDB
6.5 -0.1908 3.6875 View CSV PDB
7.0 -0.2591 3.7166 View CSV PDB
7.5 -0.3071 3.7328 View CSV PDB
8.0 -0.3451 3.7394 View CSV PDB
8.5 -0.3746 3.7417 View CSV PDB
9.0 -0.3931 3.7425 View CSV PDB