Project name: b00ae9361286bf4

Status: done

Started: 2025-10-25 20:59:59
Chain sequence(s) A: DIVMTQTPLSLSVTPGQSASISCKSSQSLLHSDGKTYLYWYLQKPGQPPQLLIYEVSKRFSGVPDRFSGSGSGTDFTLKISRMEAEDVGVYYCMQSIQLPRWTFGQ
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                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b00ae9361286bf4/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)
Show buried residues
Minimal score value
-3.1061
Maximal score value
1.7881
Average score
-0.5392
Total score value
-57.1599
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 D A -1.8261
2 I A 0.0000
3 V A 1.0669
4 M A 0.0000
5 T A -0.1918
6 Q A -0.2329
7 T A 0.1700
8 P A 0.7137
9 L A 1.6295
10 S A 1.3954
11 L A 1.5419
12 S A 0.7375
13 V A 0.0846
14 T A -0.7169
15 P A -1.6308
16 G A -2.0425
17 Q A -2.2478
18 S A -1.8572
19 A A 0.0000
20 S A -0.2771
21 I A 0.2350
22 S A -0.6049
23 C A 0.0000
24 K A -1.5372
25 S A 0.0000
26 S A -0.8769
27 Q A -1.4417
28 S A -0.8132
29 L A 0.0000
30 L A 0.3390
31 H A -0.9622
32 S A -1.2606
33 D A -2.2750
34 G A -1.6005
35 K A -1.4816
36 T A -0.4215
37 Y A 0.0437
38 L A 0.0000
39 Y A 0.1706
40 W A 0.0000
41 Y A 0.2892
42 L A 0.0000
43 Q A -0.5793
44 K A -0.9976
45 P A -0.7731
46 G A -1.4425
47 Q A -2.0761
48 P A -1.4766
49 P A -1.0644
50 Q A -1.0331
51 L A -0.0812
52 L A 0.0000
53 I A 0.0000
54 Y A -0.3010
55 E A -1.0233
56 V A 0.0000
57 S A -1.2326
58 K A -1.8618
59 R A -1.6959
60 F A -0.0263
61 S A -0.3241
62 G A -0.6921
63 V A 0.0000
64 P A -1.4329
65 D A -2.4461
66 R A -1.9724
67 F A 0.0000
68 S A -1.5135
69 G A -1.0224
70 S A -1.1121
71 G A -1.1744
72 S A -0.8102
73 G A -0.8252
74 T A -1.5332
75 D A -2.4866
76 F A 0.0000
77 T A -0.9467
78 L A 0.0000
79 K A -1.2776
80 I A 0.0000
81 S A -2.1520
82 R A -3.1061
83 M A -1.9803
84 E A -1.8509
85 A A -0.8371
86 E A -1.6074
87 D A 0.0000
88 V A 1.1848
89 G A 0.8189
90 V A 1.7881
91 Y A 0.0000
92 Y A 0.5427
93 C A 0.0000
94 M A 0.0000
95 Q A 0.0000
96 S A 0.3061
97 I A 0.1784
98 Q A -0.7830
99 L A 0.5511
100 P A -0.1735
101 R A -1.2492
102 W A 0.6264
103 T A 0.6804
104 F A 1.2865
105 G A 0.0000
106 Q A -0.2681
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 -0.2821 2.9597 View CSV PDB
4.5 -0.3321 2.9597 View CSV PDB
5.0 -0.3884 2.9597 View CSV PDB
5.5 -0.4423 2.9597 View CSV PDB
6.0 -0.4862 2.9597 View CSV PDB
6.5 -0.5151 2.9597 View CSV PDB
7.0 -0.529 2.9597 View CSV PDB
7.5 -0.5315 2.9597 View CSV PDB
8.0 -0.5255 2.9597 View CSV PDB
8.5 -0.5112 2.9597 View CSV PDB
9.0 -0.4877 2.9596 View CSV PDB