Project name: 753ae7ecc372d4a

Status: done

Started: 2026-03-12 01:46:43
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSFSFSSYDMGWFRQAPGKGRELVAVIRSNGSTYYADSVKGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAASRYGGGRTSDWDYWGQGTQVTVSS
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]                                                (00:00:01)
[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 A 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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/753ae7ecc372d4a/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)
Show buried residues
Minimal score value
-2.7571
Maximal score value
1.1626
Average score
-0.8125
Total score value
-99.1207
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 A -2.1443
2 V A -1.5858
3 Q A -1.3530
4 L A 0.0000
5 V A 1.1626
6 E A 0.0000
7 S A -0.5277
8 G A -1.1906
9 G A -0.7710
10 G A -0.0392
11 L A 1.0573
12 V A 0.0199
13 Q A -1.3092
14 P A -1.5845
15 G A -1.4199
16 G A -0.9255
17 S A -1.0228
18 L A -0.8728
19 R A -2.1148
20 L A 0.0000
21 S A -0.3154
22 C A 0.0000
23 A A -0.0419
24 A A 0.0000
25 S A -0.9715
26 G A -1.2668
27 S A -0.8213
28 F A -0.3071
29 S A -0.5471
30 F A 0.0000
31 S A -1.1364
32 S A -0.8164
33 Y A 0.0000
34 D A 0.0000
35 M A 0.0000
36 G A 0.0000
37 W A 0.0000
38 F A 0.0000
39 R A 0.0000
40 Q A -1.8871
41 A A -1.7758
42 P A -1.1974
43 G A -1.6765
44 K A -2.7571
45 G A -2.3480
46 R A -2.5166
47 E A -2.7065
48 L A -1.1446
49 V A 0.0000
50 A A 0.0000
51 V A 0.0000
52 I A 0.0000
53 R A -1.2348
54 S A -1.4625
55 N A -1.8292
56 G A -1.4731
57 S A -0.7819
58 T A -0.0251
59 Y A 0.5731
60 Y A -0.4050
61 A A -1.2998
62 D A -2.3095
63 S A -1.6976
64 V A 0.0000
65 K A -2.3619
66 G A -1.6425
67 R A 0.0000
68 F A 0.0000
69 T A -0.6851
70 I A 0.0000
71 S A -0.6135
72 R A -1.2481
73 D A -1.7994
74 N A -1.8953
75 A A -1.5104
76 K A -2.3446
77 R A -1.7715
78 M A -0.9294
79 V A 0.0000
80 Y A -0.5973
81 L A 0.0000
82 Q A -1.2114
83 M A 0.0000
84 N A -1.3352
85 S A -1.2029
86 L A 0.0000
87 R A -2.2811
88 A A -1.7351
89 E A -2.2296
90 D A 0.0000
91 T A -0.8531
92 A A 0.0000
93 V A -0.4518
94 Y A 0.0000
95 Y A -0.2876
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 S A 0.0000
100 R A -1.4747
101 Y A 0.1122
102 G A 0.0000
103 G A -0.8593
104 G A -1.7452
105 R A -2.6413
106 T A -1.9066
107 S A -1.4163
108 D A -1.5102
109 W A 0.0000
110 D A -1.8258
111 Y A -0.9364
112 W A -0.2177
113 G A -0.1051
114 Q A -0.8507
115 G A -0.5202
116 T A -0.6683
117 Q A -0.9875
118 V A 0.0000
119 T A -0.2661
120 V A 0.0000
121 S A -0.7070
122 S A -0.8075
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 -0.8292 1.6284 View CSV PDB
4.5 -0.8624 1.6284 View CSV PDB
5.0 -0.904 1.6284 View CSV PDB
5.5 -0.9481 1.6284 View CSV PDB
6.0 -0.9866 1.6284 View CSV PDB
6.5 -1.0122 1.6284 View CSV PDB
7.0 -1.0229 1.6284 View CSV PDB
7.5 -1.0226 1.6284 View CSV PDB
8.0 -1.0159 1.6284 View CSV PDB
8.5 -1.0043 1.6284 View CSV PDB
9.0 -0.9881 1.6284 View CSV PDB