Project name: e7dc24cda8ca8a3

Status: done

Started: 2025-10-25 23:32:34
Chain sequence(s) A: EIVLTQSPGTLSLSPGERATLSCRASQSVSNNFLAWYQKKPGQAPRLLIYGAFNRATGIPDRFGGSGSGTDFILTINRLEPDDFAVYYCQQYGSSPWTFGQGTKVEIK
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e7dc24cda8ca8a3/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues
Minimal score value
-3.4528
Maximal score value
1.8804
Average score
-0.5927
Total score value
-64.0115
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 -1.3571
2 I A -0.1158
3 V A 1.0721
4 L A 0.0000
5 T A -0.5497
6 Q A 0.0000
7 S A -0.8666
8 P A -0.6715
9 G A -0.9751
10 T A -0.7241
11 L A -0.2893
12 S A -0.4184
13 L A -0.6413
14 S A -1.0395
15 P A -1.5655
16 G A -2.2190
17 E A -2.8799
18 R A -3.4528
19 A A 0.0000
20 T A -0.6540
21 L A 0.0000
22 S A -0.5904
23 C A 0.0000
24 R A -2.0963
25 A A 0.0000
26 S A -0.9607
27 Q A -1.6641
28 S A -1.3643
29 V A 0.0000
30 S A -0.8281
31 N A -0.6070
32 N A -0.7148
33 F A 0.4502
34 L A 0.0000
35 A A 0.0000
36 W A 0.0000
37 Y A 0.0391
38 Q A 0.0000
39 K A -1.5003
40 K A -1.6405
41 P A -1.1423
42 G A -1.3849
43 Q A -2.0033
44 A A -1.3072
45 P A -1.3509
46 R A -1.4615
47 L A -0.2691
48 L A 0.0000
49 I A 0.0000
50 Y A 0.6513
51 G A 0.0990
52 A A 0.0000
53 F A 1.0984
54 N A -0.4735
55 R A -1.3426
56 A A 0.0000
57 T A -0.5841
58 G A -0.8160
59 I A -1.0183
60 P A -1.2782
61 D A -2.5170
62 R A -2.3988
63 F A 0.0000
64 G A -0.6457
65 G A 0.5102
66 S A 0.2353
67 G A -0.3992
68 S A -0.8042
69 G A -1.2436
70 T A -1.6787
71 D A -1.7504
72 F A 0.0000
73 I A 0.1974
74 L A 0.0000
75 T A -0.8855
76 I A 0.0000
77 N A -3.3321
78 R A -3.3955
79 L A 0.0000
80 E A -2.3595
81 P A -1.3357
82 D A -2.1466
83 D A 0.0000
84 F A -0.6247
85 A A 0.0000
86 V A -0.6948
87 Y A 0.0000
88 Y A 0.0455
89 C A 0.0000
90 Q A 0.0000
91 Q A 0.0000
92 Y A 0.8346
93 G A 0.0208
94 S A -0.1689
95 S A -0.2852
96 P A 0.0967
97 W A 1.4646
98 T A 1.2577
99 F A 1.8804
100 G A 0.0000
101 Q A -0.8019
102 G A 0.0000
103 T A 0.0000
104 K A -1.0795
105 V A 0.0000
106 E A -0.3914
107 I A 0.7006
108 K A -0.9085
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 -0.2719 4.3947 View CSV PDB
4.5 -0.3117 4.3596 View CSV PDB
5.0 -0.3619 4.3054 View CSV PDB
5.5 -0.4148 4.2409 View CSV PDB
6.0 -0.4618 4.2386 View CSV PDB
6.5 -0.4954 4.2386 View CSV PDB
7.0 -0.5121 4.2386 View CSV PDB
7.5 -0.515 4.2386 View CSV PDB
8.0 -0.5092 4.2386 View CSV PDB
8.5 -0.4968 4.2385 View CSV PDB
9.0 -0.4776 4.2384 View CSV PDB