Project name: 111

Status: done

Started: 2026-08-14 03:53:09
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGGDFSKYSLGWFRQAPGQGLEAVAAISADGTTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGLDTSSVWVFEYWGQGTLVTVS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage No
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 H chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/421ea016174ac62/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.9235
Maximal score value
2.1357
Average score
-0.5465
Total score value
-65.5841
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 -1.9845
2 V H 0.0000
3 Q H -1.3016
4 L H 0.0000
5 V H 1.2628
6 E H 0.0000
7 S H -0.1313
8 G H -0.7438
9 G H 0.1396
10 G H 0.6951
11 L H 1.4232
12 V H -0.0306
13 Q H -1.3451
14 P H -1.6364
15 G H -1.4304
16 G H -0.9893
17 S H -1.2423
18 L H -0.8836
19 R H -2.1260
20 L H 0.0000
21 S H -0.3557
22 C H 0.0000
23 A H -0.0136
24 A H -0.8802
25 S H -1.4031
26 G H -1.9021
27 G H -2.4550
28 D H -2.9235
29 F H 0.0000
30 S H -2.5318
31 K H -2.5689
32 Y H -1.0192
33 S H 0.0000
34 L H 0.0000
35 G H 0.0000
36 W H 0.0000
37 F H 0.0000
38 R H 0.0000
39 Q H -0.4764
40 A H -0.8918
41 P H -0.9882
42 G H -1.2293
43 Q H -1.6953
44 G H -0.8837
45 L H 0.2899
46 E H -0.5666
47 A H -0.0944
48 V H 0.0000
49 A H 0.0000
50 A H 0.0000
51 I H 0.0000
52 S H -0.9425
53 A H -1.6061
54 D H -2.3924
55 G H -1.3792
56 T H -0.7637
57 T H -0.4498
58 T H 0.0110
59 Y H -0.1502
60 Y H -0.7346
61 A H -1.3660
62 D H -2.4119
63 S H -1.7243
64 V H 0.0000
65 K H -2.4845
66 G H -1.6364
67 R H 0.0000
68 F H 0.0000
69 T H -0.8376
70 I H 0.0000
71 S H -0.5196
72 R H -1.4179
73 D H -2.1735
74 N H -2.5955
75 S H -1.7587
76 K H -2.5308
77 N H -2.2299
78 T H -1.1060
79 L H 0.0000
80 Y H -0.6570
81 L H 0.0000
82 Q H -1.2942
83 M H 0.0000
84 N H -1.3922
85 S H -1.1840
86 L H 0.0000
87 R H -2.2494
88 A H -1.6897
89 E H -2.2257
90 D H 0.0000
91 T H -0.3843
92 A H 0.0000
93 V H 0.9488
94 Y H 0.0000
95 Y H 0.5424
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 L H 0.8346
101 D H 0.2247
102 T H 0.5170
103 S H 0.3301
104 S H 0.6342
105 V H 2.0904
106 W H 1.7450
107 V H 2.1357
108 F H 0.9367
109 E H -0.7410
110 Y H -0.3732
111 W H 0.1256
112 G H 0.0785
113 Q H -0.7361
114 G H 0.2340
115 T H 0.7032
116 L H 1.7605
117 V H 0.0000
118 T H 0.3810
119 V H 0.0000
120 S H -0.7665
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 -0.3377 2.6789 View CSV PDB
4.5 -0.3976 2.5584 View CSV PDB
5.0 -0.4628 2.4049 View CSV PDB
5.5 -0.5254 2.234 View CSV PDB
6.0 -0.577 2.2159 View CSV PDB
6.5 -0.6119 2.2159 View CSV PDB
7.0 -0.6312 2.2159 View CSV PDB
7.5 -0.6389 2.2158 View CSV PDB
8.0 -0.6365 2.2158 View CSV PDB
8.5 -0.6236 2.2158 View CSV PDB
9.0 -0.6003 2.2158 View CSV PDB