Project name: cb7f8742ea8f199

Status: done

Started: 2026-03-30 03:37:32
Chain sequence(s) H: QVQLVESGGGLVQPGRSLRLSCAASGFTFDDYTMHWFRQAPGKERELVAVISYDGSNKYYADSVKGRFTISGDNSKNTLYLQMNSLRAEDTAVYYCARGEVLIDNVYYFDYWGQGTLVTVSS
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]                                                (00:00:00)
[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 H chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb7f8742ea8f199/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-3.0812
Maximal score value
1.9687
Average score
-0.6519
Total score value
-79.5342
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 -1.6275
2 V H 0.0000
3 Q H -1.1849
4 L H 0.0000
5 V H 1.1032
6 E H 0.4517
7 S H -0.2021
8 G H -0.6679
9 G H 0.1578
11 G H 0.8942
12 L H 1.5299
13 V H -0.2238
14 Q H -1.4020
15 P H -1.8432
16 G H -2.0726
17 R H -2.7519
18 S H -2.0108
19 L H -1.1556
20 R H -1.7557
21 L H 0.0000
22 S H -0.3530
23 C H 0.0000
24 A H -0.1508
25 A H 0.0000
26 S H -0.9989
27 G H -1.1829
28 F H -0.9977
29 T H -1.2986
30 F H 0.0000
35 D H -3.0812
36 D H -2.7331
37 Y H -1.1130
38 T H 0.0000
39 M H 0.0000
40 H H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.1850
45 A H -1.1481
46 P H -1.0545
47 G H -1.4454
48 K H -2.1999
49 E H -2.7495
50 R H -1.7930
51 E H -1.1400
52 L H -0.2683
53 V H 0.0000
54 A H 0.0000
55 V H 0.0000
56 I H 0.0000
57 S H -0.6132
58 Y H -1.2371
59 D H -2.4717
62 G H -1.7389
63 S H -1.4639
64 N H -1.6340
65 K H -0.6363
66 Y H 0.0961
67 Y H -0.2819
68 A H -0.9760
69 D H -2.3405
70 S H -1.8197
71 V H 0.0000
72 K H -2.4290
74 G H -1.8633
75 R H -1.8483
76 F H 0.0000
77 T H -0.9413
78 I H 0.0000
79 S H -0.5342
80 G H -1.2997
81 D H -1.8514
82 N H -2.6351
83 S H -1.9048
84 K H -2.4608
85 N H -2.1280
86 T H -1.0395
87 L H 0.0000
88 Y H -0.5257
89 L H 0.0000
90 Q H -1.4807
91 M H 0.0000
92 N H -2.4486
93 S H -1.9730
94 L H 0.0000
95 R H -2.5265
96 A H -1.6463
97 E H -2.2496
98 D H 0.0000
99 T H -0.4045
100 A H 0.0000
101 V H 0.6404
102 Y H 0.0000
103 Y H 0.2873
104 C H 0.0000
105 A H 0.0000
106 R H 0.0000
107 G H 0.0000
108 E H -0.7713
109 V H 1.5485
110 L H 1.9687
111 I H 0.6326
111A D H -0.8488
112A N H -0.4206
112 V H 0.8224
113 Y H 1.6177
114 Y H 1.4801
115 F H 0.0000
116 D H -0.6224
117 Y H -0.0665
118 W H 0.2068
119 G H -0.0165
120 Q H -0.8792
121 G H 0.0568
122 T H 0.5472
123 L H 1.6816
124 V H 0.0000
125 T H 0.4271
126 V H 0.0000
127 S H -0.5369
128 S H -0.3277
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 -0.4589 2.8316 View CSV PDB
4.5 -0.5332 2.7119 View CSV PDB
5.0 -0.6207 2.5532 View CSV PDB
5.5 -0.7099 2.3762 View CSV PDB
6.0 -0.79 2.1989 View CSV PDB
6.5 -0.8533 2.1615 View CSV PDB
7.0 -0.8987 2.1597 View CSV PDB
7.5 -0.9301 2.159 View CSV PDB
8.0 -0.9511 2.1588 View CSV PDB
8.5 -0.9623 2.1587 View CSV PDB
9.0 -0.9622 2.1587 View CSV PDB