Project name: a967b597497035e

Status: done

Started: 2026-05-24 13:47:35
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGFSFSNYSMAWVRQAPGKGLEWVSVISSNGGNISYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARISALQVQLQSVTYLMDYWGQGTLVTVSS
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a967b597497035e/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-2.6544
Maximal score value
2.266
Average score
-0.4354
Total score value
-54.866
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 E H -1.4745
2 V H -0.6012
3 Q H -0.8907
4 L H 0.0000
5 V H 1.1179
6 E H 0.4739
7 S H -0.1388
8 G H -0.8047
9 G H 0.0390
10 G H 0.5564
11 L H 1.3151
12 V H 0.0000
13 Q H -1.3829
14 P H -1.6262
15 G H -1.4548
16 G H -1.0752
17 S H -1.2946
18 L H -0.9768
19 R H -2.0595
20 L H 0.0000
21 S H -0.4189
22 C H 0.0000
23 A H -0.0876
24 A H 0.0000
25 S H -0.5675
26 G H -0.5813
27 F H 0.6725
28 S H -0.0071
29 F H 0.0000
30 S H -1.2475
31 N H -1.3715
32 Y H -0.5331
33 S H 0.0000
34 M H 0.0000
35 A H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H -0.6528
40 A H -1.0742
41 P H -0.8990
42 G H -1.4731
43 K H -2.2556
44 G H -1.2002
45 L H 0.0444
46 E H -0.5620
47 W H 0.0678
48 V H 0.0000
49 S H 0.0000
50 V H 0.0000
51 I H 0.0000
52 S H 0.0000
52A S H -1.4578
53 N H -1.9043
54 G H -1.1752
55 G H -1.0403
56 N H -0.5836
57 I H 0.4578
58 S H -0.2242
59 Y H -0.7829
60 A H -1.5620
61 D H -2.5087
62 S H -1.7832
63 V H 0.0000
64 K H -2.6544
65 G H -1.7712
66 R H -1.5360
67 F H 0.0000
68 T H -0.7052
69 I H 0.0000
70 S H -0.2160
71 R H -1.1277
72 D H -1.5796
73 N H -2.1635
74 S H -1.6775
75 K H -2.4142
76 N H -1.6664
77 T H -1.0212
78 L H 0.0000
79 Y H -0.4731
80 L H 0.0000
81 Q H -1.1277
82 M H 0.0000
82A N H -1.4143
82B S H -1.2330
82C L H 0.0000
83 R H -2.2254
84 A H -1.6963
85 E H -2.1971
86 D H 0.0000
87 T H -0.4005
88 A H 0.0000
89 V H 0.8348
90 Y H 0.0000
91 Y H 0.4322
92 C H 0.0000
93 A H 0.0000
94 R H 0.0000
95 I H 0.0000
96 S H -0.3874
97 A H -0.0439
98 L H 0.0442
99 Q H -0.7371
100 V H 0.4804
100A Q H 0.0000
100B L H 0.7685
100C Q H -0.2726
100D S H 0.0000
100E V H 1.6381
100F T H 1.2923
100G Y H 2.1687
100H L H 2.2660
100I M H 0.0000
101 D H -0.0145
102 Y H 0.2895
103 W H 0.2817
104 G H 0.0127
105 Q H -0.7412
106 G H 0.0708
107 T H 0.5533
108 L H 1.5269
109 V H 0.0000
110 T H 0.2798
111 V H 0.0000
112 S H -0.7404
113 S H -0.5798
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 -0.266 3.023 View CSV PDB
4.5 -0.2986 2.9197 View CSV PDB
5.0 -0.337 2.8082 View CSV PDB
5.5 -0.3743 2.746 View CSV PDB
6.0 -0.4027 2.6774 View CSV PDB
6.5 -0.4161 2.6065 View CSV PDB
7.0 -0.415 2.5349 View CSV PDB
7.5 -0.4047 2.4631 View CSV PDB
8.0 -0.3894 2.3914 View CSV PDB
8.5 -0.3703 2.3202 View CSV PDB
9.0 -0.3474 2.2927 View CSV PDB