Project name: b44cafbb426b84e

Status: done

Started: 2026-03-30 03:35:19
Chain sequence(s) A: RTLQFTKMATDHSGAGNLMDCWNAGLELKSCTDEIVKFFLSQTGTSEPPVKGGIDKDCCGAIGLVVKDCWSVMFTSLGLTTMEGNNLREYCEFQAEKSELSPSPAPETLALSPVEITYPGLDY
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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b44cafbb426b84e/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.4636
Maximal score value
2.0426
Average score
-0.7388
Total score value
-90.8682
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 R A -1.6692
2 T A -0.3905
3 L A 0.8919
4 Q A -0.0384
5 F A 1.4544
6 T A 0.1000
7 K A -1.1336
8 M A -0.1259
9 A A -0.8470
10 T A -1.2952
11 D A -2.2940
12 H A -2.0000
13 S A -1.3903
14 G A -1.1825
15 A A -1.0259
16 G A -1.2348
17 N A -2.0928
18 L A -0.9122
19 M A -0.5189
20 D A -2.0942
21 C A 0.0000
22 W A -0.6085
23 N A -1.7510
24 A A 0.0000
25 G A -0.9836
26 L A -1.4221
27 E A -2.6462
28 L A 0.0000
29 K A -2.5248
30 S A -2.0641
31 C A 0.0000
32 T A -1.7886
33 D A -2.2804
34 E A -1.8001
35 I A -0.7200
36 V A 0.0706
37 K A -1.1564
38 F A 0.0000
39 F A 0.0176
40 L A -0.1400
41 S A -0.9776
42 Q A -1.4150
43 T A -0.6936
44 G A -1.0799
45 T A -0.8947
46 S A -1.4720
47 E A -2.1079
48 P A -1.6420
49 P A -1.4527
50 V A -1.3986
51 K A -1.9608
52 G A -1.5871
53 G A -1.4817
54 I A 0.0000
55 D A -3.0967
56 K A -3.4636
57 D A -3.4408
58 C A 0.0000
59 C A -2.1833
60 G A -1.8683
61 A A -1.0629
62 I A 0.0000
63 G A -0.8989
64 L A -0.1361
65 V A 0.0000
66 V A -1.0949
67 K A -2.2889
68 D A -2.5923
69 C A 0.0000
70 W A 0.0000
71 S A -0.3096
72 V A 0.4531
73 M A 0.0000
74 F A 0.5237
75 T A 0.2896
76 S A 0.3897
77 L A 1.0974
78 G A 0.2009
79 L A 0.5644
80 T A 0.2514
81 T A 0.1304
82 M A 0.4497
83 E A -0.3568
84 G A 0.0000
85 N A -1.2577
86 N A -1.4210
87 L A 0.0000
88 R A -1.9717
89 E A -2.4128
90 Y A -1.0719
91 C A 0.0000
92 E A -2.4538
93 F A -0.7531
94 Q A -2.0269
95 A A -2.1712
96 E A -2.6352
97 K A -2.0794
98 S A -1.5970
99 E A -2.2810
100 L A -0.4269
101 S A -0.8067
102 P A -0.4025
103 S A -0.5258
104 P A -0.7343
105 A A -0.7411
106 P A -1.2169
107 E A -1.6541
108 T A -0.0623
109 L A 1.5297
110 A A 1.2889
111 L A 2.0426
112 S A 0.8147
113 P A 0.5960
114 V A 1.4740
115 E A 0.0448
116 I A 1.8600
117 T A 1.0827
118 Y A 1.5626
119 P A 0.5272
120 G A 0.1008
121 L A 0.9023
122 D A -0.5530
123 Y A 0.7649
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 0.0926 3.7631 View CSV PDB
4.5 -0.0163 3.6032 View CSV PDB
5.0 -0.1566 3.6136 View CSV PDB
5.5 -0.3049 3.6416 View CSV PDB
6.0 -0.4349 3.7009 View CSV PDB
6.5 -0.529 3.7941 View CSV PDB
7.0 -0.5821 3.9088 View CSV PDB
7.5 -0.6015 4.0326 View CSV PDB
8.0 -0.5991 4.1595 View CSV PDB
8.5 -0.5807 4.2869 View CSV PDB
9.0 -0.5458 4.4128 View CSV PDB