Project name: efb50a0f9c2a694

Status: done

Started: 2026-04-17 03:49:51
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/efb50a0f9c2a694/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-4.0262
Maximal score value
3.5779
Average score
-0.8152
Total score value
-102.7146
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 1.2169
2 D A -0.0485
3 V A 1.6506
4 F A 1.9299
5 M A 0.8560
6 K A -1.0887
7 G A -0.7518
8 L A -0.4667
9 S A -1.5649
10 K A -2.6419
11 A A -1.6304
12 K A -2.2151
13 E A -2.2081
14 G A -0.9783
15 V A 0.5779
16 V A 0.4037
17 A A -0.7707
18 A A -0.8897
19 A A -1.2244
20 E A -2.7584
21 K A -2.9477
22 T A -2.3008
23 K A -3.2312
24 Q A -3.2070
25 G A -1.9784
26 V A -0.5360
27 A A -1.4791
28 E A -2.4903
29 A A -1.5131
30 A A -1.5301
31 G A -2.2692
32 K A -2.8935
33 T A -2.7482
34 K A -3.0357
35 E A -2.5439
36 G A -0.3866
37 V A 2.1510
38 L A 3.3260
39 Y A 3.5779
40 V A 3.2694
41 V A 1.5205
42 A A -0.3778
43 E A -2.8931
44 K A -3.3544
45 T A -2.6279
46 K A -3.3492
47 E A -3.5539
48 Q A -2.5023
49 V A -0.2428
50 T A -0.8237
51 N A -0.9675
52 V A 1.1162
53 G A 1.0294
54 G A 0.9707
55 A A 1.7230
56 V A 3.0283
57 V A 3.2025
58 T A 2.0713
59 G A 2.1648
60 V A 3.0150
61 T A 1.5407
62 A A 0.9791
63 V A 1.7001
64 A A 0.5448
65 Q A -0.8422
66 K A -1.5321
67 T A -0.4895
68 V A 0.3429
69 E A -1.5956
70 G A -0.7662
71 A A 0.2272
72 G A -0.1741
73 S A 0.3001
74 I A 1.9095
75 A A 1.3396
76 A A 1.0619
77 A A 1.0463
78 T A 0.7006
79 G A 0.9308
80 F A 2.0306
81 V A 0.6287
82 K A -1.8194
83 K A -2.7923
84 D A -2.7005
85 Q A -2.3233
86 L A -0.3867
87 G A -1.5937
88 K A -3.2122
89 N A -3.6302
90 E A -4.0262
91 E A -3.5497
92 G A -2.1214
93 A A -1.1457
94 P A -1.5913
95 Q A -2.3565
96 E A -2.2737
97 G A -0.4928
98 I A 1.5650
99 L A 1.1382
100 E A -1.2381
101 D A -1.1894
102 M A 0.3253
103 P A 0.1179
104 V A 0.4650
105 D A -2.0631
106 P A -2.0854
107 D A -3.4475
108 N A -3.4733
109 E A -3.2117
110 A A -1.3742
111 Y A -0.0613
112 E A -1.4994
113 M A -1.0103
114 P A -1.5358
115 S A -1.8051
116 E A -2.7324
117 E A -2.7404
118 G A -1.7300
119 Y A -0.4588
120 Q A -1.6972
121 D A -1.8182
122 Y A -0.9357
123 E A -2.4703
124 P A -1.9831
125 E A -2.2951
126 A A -1.1178
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 -0.0522 4.3651 View CSV PDB
4.5 -0.203 4.3343 View CSV PDB
5.0 -0.4003 4.312 View CSV PDB
5.5 -0.6042 4.3175 View CSV PDB
6.0 -0.7672 4.3697 View CSV PDB
6.5 -0.8506 4.4673 View CSV PDB
7.0 -0.8456 4.5922 View CSV PDB
7.5 -0.7763 4.729 View CSV PDB
8.0 -0.673 4.8717 View CSV PDB
8.5 -0.5508 5.0203 View CSV PDB
9.0 -0.4136 5.1765 View CSV PDB