Project name: a32f542343f8b24

Status: done

Started: 2025-12-28 05:24:52
Chain sequence(s) A: MEFGLSWVFLAAILKGVQCEVQLVESGGGLVQPGGSLRLSCAASGFTFSNSDMNWVHQAPGKGLEWVSGVSWNGSRTHYADSVKGRFIISRDNSRNTLYLQTNSLRAEDTAVYYCVR
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a32f542343f8b24/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues
Minimal score value
-2.6798
Maximal score value
4.4628
Average score
-0.3356
Total score value
-39.2615
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 M A 0.6105
2 E A -0.2477
3 F A 1.6329
4 G A 1.3280
5 L A 2.4810
6 S A 2.4541
7 W A 3.5982
8 V A 4.0274
9 F A 4.4628
10 L A 4.1021
11 A A 2.8524
12 A A 2.5422
13 I A 3.1272
14 L A 2.1213
15 K A -0.3638
16 G A 0.0004
17 V A 0.9862
18 Q A -0.7872
19 C A -0.2880
20 E A -1.4505
21 V A -0.5612
22 Q A -0.4539
23 L A 0.3940
24 V A 1.3759
25 E A 0.2247
26 S A -0.6554
27 G A -1.3989
28 G A -0.6844
29 G A -0.0709
30 L A 1.1806
31 V A 0.1526
32 Q A -1.1320
33 P A -1.2924
34 G A -1.3533
35 G A -0.7823
36 S A -1.0292
37 L A -0.7953
38 R A -1.9955
39 L A 0.0000
40 S A -0.5183
41 C A 0.0000
42 A A -0.1581
43 A A 0.0000
44 S A -0.4690
45 G A -0.5386
46 F A -0.1717
47 T A -0.3928
48 F A 0.0000
49 S A -1.5753
50 N A -1.5969
51 S A -1.6169
52 D A -2.2373
53 M A 0.0000
54 N A -0.7307
55 W A 0.0000
56 V A 0.0000
57 H A 0.1772
58 Q A -0.3336
59 A A -1.0258
60 P A -0.9524
61 G A -1.5758
62 K A -2.2690
63 G A -1.1996
64 L A 0.3132
65 E A -1.1661
66 W A 0.1077
67 V A 0.0000
68 S A 0.0000
69 G A -0.8987
70 V A 0.0000
71 S A 0.0000
72 W A -1.4227
73 N A -1.9199
74 G A -1.6557
75 S A -1.4413
76 R A -2.4821
77 T A -1.4966
78 H A -1.6651
79 Y A -1.1496
80 A A -1.6442
81 D A -2.6245
82 S A -1.8135
83 V A 0.0000
84 K A -2.5828
85 G A -1.5030
86 R A -1.1443
87 F A 0.0000
88 I A 0.2624
89 I A 0.0000
90 S A -0.1681
91 R A -1.3715
92 D A -2.0832
93 N A -2.2438
94 S A -1.8380
95 R A -2.6798
96 N A -1.9139
97 T A 0.0000
98 L A 0.0000
99 Y A -0.5722
100 L A 0.0000
101 Q A -0.7670
102 T A 0.0000
103 N A -1.0012
104 S A -1.1358
105 L A 0.0000
106 R A -2.3550
107 A A -1.7156
108 E A -2.2858
109 D A 0.0000
110 T A -0.4384
111 A A 0.1898
112 V A 1.6236
113 Y A 0.9886
114 Y A 1.4378
115 C A 0.0000
116 V A -0.2688
117 R A -1.8644
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0257 7.721 View CSV PDB
4.5 -0.0768 7.721 View CSV PDB
5.0 -0.1386 7.721 View CSV PDB
5.5 -0.2003 7.721 View CSV PDB
6.0 -0.2512 7.721 View CSV PDB
6.5 -0.2839 7.721 View CSV PDB
7.0 -0.2975 7.721 View CSV PDB
7.5 -0.297 7.721 View CSV PDB
8.0 -0.2877 7.721 View CSV PDB
8.5 -0.271 7.721 View CSV PDB
9.0 -0.2471 7.721 View CSV PDB