Project name: e0b48e0cbf66bb3

Status: done

Started: 2025-08-04 08:19:33
Chain sequence(s) A: GGVVGPGYVAIITTENTITVTVKVYEDGKVVNEESGTGTAKSYSYYAYIANLNVSVSGFVPDQKSTQNLIDGLTNKVNSAIEKTPLPTAETANGKTRTFSATVDVKTTTTVTTLYPKGVTFKPGDKL
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e0b48e0cbf66bb3/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-2.9956
Maximal score value
2.7396
Average score
-0.2358
Total score value
-29.9409
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 G A 0.0154
2 G A 0.6471
3 V A 2.1842
4 V A 2.0500
5 G A 0.8853
6 P A 0.4208
7 G A 0.7356
8 Y A 1.2228
9 V A 1.6933
10 A A 0.0000
11 I A 1.5132
12 I A 1.2328
13 T A 0.4135
14 T A -0.2545
15 E A -1.0576
16 N A -0.9526
17 T A -0.6851
18 I A 0.1938
19 T A 0.0331
20 V A 0.0000
21 T A -0.4682
22 V A 0.0000
23 K A -0.2813
24 V A 0.0000
25 Y A -0.3185
26 E A -1.0568
27 D A -1.9656
28 G A -1.5102
29 K A -1.3195
30 V A 0.5890
31 V A 0.7649
32 N A -0.2831
33 E A -1.6907
34 E A -1.3065
35 S A -0.5711
36 G A 0.0000
37 T A 0.0130
38 G A -0.1299
39 T A -0.5127
40 A A -1.2379
41 K A -1.2914
42 S A 0.1373
43 Y A 1.4297
44 S A 1.8418
45 Y A 1.9317
46 Y A 1.6608
47 A A 1.7517
48 Y A 1.4948
49 I A 1.3232
50 A A 0.6534
51 N A -0.1699
52 L A 1.0917
53 N A 0.0575
54 V A 1.1502
55 S A 1.0889
56 V A 1.3960
57 S A 1.0107
58 G A 1.5592
59 F A 2.7396
60 V A 1.9581
61 P A 0.1019
62 D A -1.3531
63 Q A -2.6160
64 K A -2.9956
65 S A -2.2166
66 T A -1.9420
67 Q A -2.3306
68 N A -2.0970
69 L A 0.0000
70 I A -0.0456
71 D A -1.4982
72 G A -1.0848
73 L A -0.5164
74 T A -0.8863
75 N A -1.6206
76 K A -1.3266
77 V A -0.3095
78 N A -1.5148
79 S A -1.5242
80 A A 0.0000
81 I A 0.1423
82 E A -1.9051
83 K A -2.3109
84 T A 0.0000
85 P A 0.0203
86 L A 1.1045
87 P A -0.1776
88 T A -0.4883
89 A A -0.9507
90 E A -2.1660
91 T A -1.4424
92 A A -1.5431
93 N A -2.3160
94 G A -1.7804
95 K A -2.3278
96 T A -1.6630
97 R A -0.9721
98 T A -0.1342
99 F A 1.0678
100 S A 0.1307
101 A A 0.3963
102 T A 0.2893
103 V A 1.2988
104 D A -0.5227
105 V A 0.3343
106 K A -1.4463
107 T A -0.7721
108 T A -0.6257
109 T A -0.1232
110 T A 0.1430
111 V A 0.7425
112 T A 0.8021
113 T A 0.9471
114 L A 1.0201
115 Y A 0.9865
116 P A 0.0990
117 K A -1.0693
118 G A -0.6045
119 V A 0.2842
120 T A -0.2694
121 F A -0.6617
122 K A -2.1242
123 P A -1.6765
124 G A -1.7851
125 D A -2.2952
126 K A -1.9416
127 L A 0.3004
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 0.0875 5.0186 View CSV PDB
4.5 0.0452 5.0103 View CSV PDB
5.0 -0.0104 5.0018 View CSV PDB
5.5 -0.0662 4.9932 View CSV PDB
6.0 -0.104 4.9846 View CSV PDB
6.5 -0.108 4.976 View CSV PDB
7.0 -0.0748 4.9676 View CSV PDB
7.5 -0.0145 4.9597 View CSV PDB
8.0 0.0611 4.9531 View CSV PDB
8.5 0.1453 4.9485 View CSV PDB
9.0 0.236 4.946 View CSV PDB