Project name: 38e674d09c4af11

Status: done

Started: 2026-08-14 12:17:43
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGGDFSQYSLGWFRQAPGQGLEAVAAISADGSTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGLDTGSTFVFSYWGQGTLVTVS
input PDB
Selected Chain(s) H
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/38e674d09c4af11/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-3.1448
Maximal score value
1.9152
Average score
-0.5825
Total score value
-69.8987
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 Q H -2.0126
2 V H 0.0000
3 Q H -1.3319
4 L H 0.0000
5 V H 1.2250
6 E H 0.0000
7 S H -0.2077
8 G H -0.8051
9 G H 0.1155
10 G H 0.7009
11 L H 1.4324
12 V H -0.0716
13 Q H -1.3803
14 P H -1.7219
15 G H -1.4997
16 G H -0.9922
17 S H -1.2102
18 L H -0.8602
19 R H -2.1199
20 L H 0.0000
21 S H -0.4089
22 C H 0.0000
23 A H -0.0441
24 A H 0.0000
25 S H -1.4495
26 G H -1.9550
27 G H -2.3628
28 D H -2.7762
29 F H 0.0000
30 S H -2.3381
31 Q H -1.8079
32 Y H -0.7817
33 S H 0.0000
34 L H 0.0000
35 G H 0.0000
36 W H 0.0000
37 F H -0.0109
38 R H -0.3683
39 Q H -0.7887
40 A H -1.0777
41 P H -0.9963
42 G H -1.2537
43 Q H -1.8844
44 G H -1.2479
45 L H -0.3713
46 E H -1.4881
47 A H -0.4395
48 V H 0.0000
49 A H 0.0000
50 A H 0.0000
51 I H 0.0000
52 S H -0.8316
53 A H -1.4730
54 D H -2.3845
55 G H -1.4979
56 S H -0.8962
57 T H -0.3602
58 T H 0.3470
59 Y H 0.5357
60 Y H -0.3955
61 A H -1.3426
62 D H -2.3566
63 S H -1.7968
64 V H 0.0000
65 K H -2.3879
66 G H -1.6225
67 R H 0.0000
68 F H 0.0000
69 T H -0.7302
70 I H 0.0000
71 S H -0.5655
72 R H 0.0000
73 D H -2.4449
74 N H -3.1448
75 S H -2.0650
76 K H -2.7283
77 N H -2.4457
78 T H -1.2408
79 L H 0.0000
80 Y H 0.0000
81 L H 0.0000
82 Q H -1.2600
83 M H 0.0000
84 N H -1.3464
85 S H -1.2299
86 L H 0.0000
87 R H -2.7003
88 A H -1.9328
89 E H -2.3932
90 D H 0.0000
91 T H -0.4978
92 A H 0.0000
93 V H 0.9398
94 Y H 0.0000
95 Y H 0.4103
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 L H 0.7650
101 D H -0.2548
102 T H -0.2386
103 G H -0.5792
104 S H -0.3145
105 T H 0.1232
106 F H 0.8985
107 V H 1.9152
108 F H 1.3338
109 S H 0.7452
110 Y H 0.3439
111 W H 0.4434
112 G H 0.0043
113 Q H -0.6346
114 G H 0.1705
115 T H 0.6453
116 L H 1.6249
117 V H 0.0000
118 T H 0.3515
119 V H 0.0000
120 S H -0.8131
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3605 2.0992 View CSV PDB
4.5 -0.4113 2.0727 View CSV PDB
5.0 -0.4691 2.0727 View CSV PDB
5.5 -0.5279 2.0727 View CSV PDB
6.0 -0.5812 2.0727 View CSV PDB
6.5 -0.6242 2.0727 View CSV PDB
7.0 -0.6554 2.0727 View CSV PDB
7.5 -0.6757 2.0727 View CSV PDB
8.0 -0.6861 2.0727 View CSV PDB
8.5 -0.686 2.0727 View CSV PDB
9.0 -0.6759 2.0727 View CSV PDB