Project name: 8f82ff010dc267a

Status: done

Started: 2026-07-12 12:23:56
Chain sequence(s) A: EVQLVESGGGLVQAGGSLTLSCAASERTINAMGYFRQAPGKEREFVAAISWSASTLYGDSVKGRFTISRDNAENTVYLQMNSLKPEDTAVYYCAVHRSGQAVVLPQSYDNWGRGTQVTVSS
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f82ff010dc267a/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.6846
Maximal score value
1.0987
Average score
-0.7239
Total score value
-87.5873
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 -2.2502
2 V A -1.9730
3 Q A -1.6279
4 L A 0.0000
5 V A 1.0987
6 E A 0.0000
7 S A -0.0472
8 G A -0.3863
9 G A -0.4621
10 G A 0.1083
11 L A 0.9575
12 V A 0.0000
13 Q A -1.2858
14 A A -1.4211
15 G A -1.3145
16 G A -0.9198
17 S A -0.9098
18 L A -0.1918
19 T A -0.1991
20 L A 0.0000
21 S A 0.3115
22 C A 0.0000
23 A A -0.1951
24 A A -0.9487
25 S A -1.6524
26 E A -2.4952
27 R A -2.9981
28 T A -1.7371
29 I A 0.0000
30 N A -1.3262
31 A A 0.0000
32 M A 0.0000
33 G A 0.0000
34 Y A 0.0000
35 F A 0.0000
36 R A 0.0000
37 Q A -2.1816
38 A A -2.0466
39 P A -1.4348
40 G A -1.9963
41 K A -3.4225
42 E A -3.6846
43 R A -3.0168
44 E A -2.1033
45 F A -0.8306
46 V A 0.0000
47 A A 0.0000
48 A A 0.0000
49 I A 0.0000
50 S A 0.3342
51 W A 0.2094
52 S A -0.0424
53 A A -0.0855
54 S A 0.1576
55 T A 0.3112
56 L A 0.4955
57 Y A -0.3998
58 G A -1.1671
59 D A -2.3157
60 S A -1.7810
61 V A 0.0000
62 K A -2.5085
63 G A -1.7714
64 R A -1.4598
65 F A 0.0000
66 T A -0.5116
67 I A 0.0000
68 S A -0.3592
69 R A -0.8297
70 D A -1.6829
71 N A -1.7190
72 A A -1.6246
73 E A -2.5432
74 N A 0.0000
75 T A 0.0000
76 V A 0.0000
77 Y A 0.3072
78 L A 0.0000
79 Q A -0.4378
80 M A 0.0000
81 N A -1.2180
82 S A -1.1933
83 L A 0.0000
84 K A -2.0464
85 P A -1.7348
86 E A -2.1974
87 D A 0.0000
88 T A -0.8739
89 A A 0.0000
90 V A -0.5586
91 Y A 0.0000
92 Y A -0.2972
93 C A 0.0000
94 A A 0.0000
95 V A 0.0000
96 H A 0.0000
97 R A -2.7733
98 S A -1.6720
99 G A -1.4451
100 Q A -1.2395
101 A A 0.0744
102 V A 1.0864
103 V A 0.7799
104 L A 0.8377
105 P A -0.0591
106 Q A -1.0913
107 S A -0.8706
108 Y A 0.0000
109 D A -1.6262
110 N A -1.3853
111 W A -0.4091
112 G A -0.5700
113 R A -1.4881
114 G A 0.0000
115 T A -0.7558
116 Q A -0.9654
117 V A 0.0000
118 T A -0.2859
119 V A 0.0000
120 S A -0.7813
121 S A -0.8215
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 -0.625 1.5486 View CSV PDB
4.5 -0.6765 1.5232 View CSV PDB
5.0 -0.7399 1.4959 View CSV PDB
5.5 -0.8048 1.4937 View CSV PDB
6.0 -0.8604 1.4937 View CSV PDB
6.5 -0.8977 1.4937 View CSV PDB
7.0 -0.9146 1.4937 View CSV PDB
7.5 -0.9161 1.4937 View CSV PDB
8.0 -0.909 1.4937 View CSV PDB
8.5 -0.8959 1.4937 View CSV PDB
9.0 -0.8772 1.4937 View CSV PDB