Project name: 537f5181cf90e92

Status: done

Started: 2026-04-24 07:19:58
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKKGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/537f5181cf90e92/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:51)
Show buried residues
Minimal score value
-4.017
Maximal score value
3.237
Average score
-0.8053
Total score value
-112.7415
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 1.1828
2 D A -0.0136
3 V A 1.7204
4 F A 2.0939
5 M A 0.9095
6 K A -0.9840
7 G A -0.4382
8 L A -0.0590
9 S A -1.3967
10 K A -2.5925
11 A A -1.5851
12 K A -2.2858
13 E A -2.3769
14 G A -1.1151
15 V A 0.2861
16 V A -0.2005
17 A A -1.0489
18 A A -1.0588
19 A A -1.3939
20 E A -2.8531
21 K A -2.9900
22 T A -2.3290
23 K A -3.2200
24 Q A -3.1591
25 G A -1.9137
26 V A -0.4764
27 A A -1.4049
28 E A -2.4145
29 A A -1.4775
30 A A -1.1887
31 G A -1.9423
32 K A -2.9753
33 T A -2.2569
34 K A -2.2799
35 E A -1.7448
36 G A -0.0742
37 V A 1.7820
38 L A 2.2732
39 Y A 2.0696
40 V A 1.3933
41 G A 0.3395
42 S A -1.0310
43 K A -2.2182
44 T A -1.5848
45 K A -2.6154
46 K A -2.5605
47 G A -1.4141
48 V A 0.3348
49 V A 0.7697
50 H A -0.1713
51 G A 0.8876
52 V A 2.0278
53 A A 0.7968
54 T A 0.2957
55 V A 0.7728
56 A A -0.8798
57 E A -2.8482
58 K A -3.0316
59 T A -2.1115
60 K A -3.3411
61 E A -3.6844
62 Q A -2.6557
63 V A -0.4795
64 T A -0.8534
65 N A -0.9813
66 V A 1.0693
67 G A 1.0459
68 G A 1.0520
69 A A 1.7819
70 V A 3.0461
71 V A 3.2370
72 T A 2.0950
73 G A 2.1429
74 V A 2.9911
75 T A 1.4654
76 A A 1.0694
77 V A 1.5957
78 A A 0.3982
79 Q A -1.1490
80 K A -1.6605
81 T A -0.5753
82 V A 0.2438
83 E A -1.6664
84 G A -0.7718
85 A A 0.1081
86 G A -0.1763
87 S A 0.2792
88 I A 1.9086
89 A A 1.3155
90 A A 1.0516
91 A A 1.0374
92 T A 0.6631
93 G A 0.8956
94 F A 1.9703
95 V A 0.4795
96 K A -1.9011
97 K A -2.8421
98 D A -2.7009
99 Q A -2.3329
100 L A -0.3933
101 G A -1.4223
102 K A -3.1897
103 N A -3.6194
104 E A -4.0170
105 E A -3.5441
106 G A -2.1333
107 A A -1.1497
108 P A -1.6047
109 Q A -2.3658
110 E A -2.1145
111 G A -0.4986
112 I A 1.5526
113 L A 0.9635
114 E A -1.2297
115 D A -1.2079
116 M A 0.3141
117 P A 0.1051
118 V A 0.4572
119 D A -2.0731
120 P A -2.1079
121 D A -3.4545
122 N A -3.5039
123 E A -3.2337
124 A A -1.3978
125 Y A -0.0510
126 E A -1.4788
127 M A -0.9141
128 P A -1.4442
129 S A -1.7444
130 E A -2.6974
131 E A -2.6898
132 G A -1.6029
133 Y A -0.3841
134 Q A -1.6615
135 D A -1.8309
136 Y A -0.9244
137 E A -2.4312
138 P A -1.9875
139 E A -2.2845
140 A A -1.1371
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 -0.3225 4.3115 View CSV PDB
4.5 -0.4601 4.2764 View CSV PDB
5.0 -0.637 4.2403 View CSV PDB
5.5 -0.8134 4.2123 View CSV PDB
6.0 -0.9426 4.2084 View CSV PDB
6.5 -0.9893 4.2487 View CSV PDB
7.0 -0.9496 4.3373 View CSV PDB
7.5 -0.8481 4.4573 View CSV PDB
8.0 -0.7139 4.5927 View CSV PDB
8.5 -0.5619 4.7381 View CSV PDB
9.0 -0.3962 4.8943 View CSV PDB