Project name: 807da042fdb5515

Status: done

Started: 2026-07-28 12:52:50
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFMGWFRQAPGKEREFVAAISWGVHVTHYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVSS
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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/807da042fdb5515/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.7541
Maximal score value
1.6898
Average score
-0.8338
Total score value
-104.2236
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 -2.4925
2 V A -2.1780
3 Q A -1.6971
4 L A 0.0000
5 V A 0.7352
6 E A 0.0000
7 S A -0.2834
8 G A -0.7967
9 G A 0.0844
10 G A 0.6169
11 L A 1.3402
12 V A 0.0000
13 Q A -1.3782
14 P A -1.5633
15 G A -1.3879
16 G A -0.9748
17 S A -1.3576
18 L A -1.1198
19 R A -2.2553
20 L A 0.0000
21 S A -0.4815
22 C A 0.0000
23 A A -0.2064
24 A A 0.0000
25 S A -1.8384
26 G A -2.4843
27 R A -3.4908
28 D A -3.0593
29 L A 0.0000
30 S A -1.5193
31 K A -2.2726
32 Y A 0.0000
33 F A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.9652
40 A A -1.7650
41 P A -1.4346
42 G A -1.9805
43 K A -3.4459
44 E A -3.7541
45 R A -3.1412
46 E A -2.5319
47 F A -1.0500
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.1991
54 G A 0.0107
55 V A 0.7517
56 H A 0.0093
57 V A 0.8558
58 T A 0.3177
59 H A -0.6891
60 Y A -1.0427
61 A A -1.4142
62 N A -1.9656
63 S A -1.5398
64 V A 0.0000
65 K A -2.4992
66 G A -1.7134
67 R A -1.4578
68 F A 0.0000
69 T A -0.9904
70 I A 0.0000
71 S A -0.2104
72 R A 0.0000
73 D A -1.2036
74 N A -1.7154
75 S A -1.6512
76 K A -2.4048
77 N A -2.1599
78 T A -0.8888
79 L A 0.0000
80 Y A -0.5866
81 L A 0.0000
82 Q A -1.5464
83 M A 0.0000
84 N A -1.5140
85 S A -1.2546
86 L A 0.0000
87 R A -2.2379
88 A A -1.6928
89 E A -2.2246
90 D A 0.0000
91 T A -0.4096
92 A A 0.0000
93 V A 0.5452
94 Y A 0.0000
95 Y A 0.0297
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2200
101 S A -2.0340
102 E A -2.7582
103 K A -2.8105
104 F A -1.4675
105 R A -2.2639
106 P A 0.0000
107 Q A -1.6193
108 V A -0.9996
109 S A -1.6039
110 D A -2.1628
111 D A 0.0000
112 Y A 0.0000
113 N A -1.3748
114 Y A -0.6584
115 W A -0.0458
116 G A -0.1897
117 Q A -0.9659
118 G A 0.0254
119 T A 0.5646
120 L A 1.6898
121 V A 0.0000
122 T A 0.3273
123 V A 0.0000
124 S A -0.7305
125 S A -0.5034
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 -0.9862 2.1827 View CSV PDB
4.5 -1.0349 2.1827 View CSV PDB
5.0 -1.0911 2.1827 View CSV PDB
5.5 -1.1429 2.1827 View CSV PDB
6.0 -1.1768 2.1827 View CSV PDB
6.5 -1.183 2.1827 View CSV PDB
7.0 -1.1645 2.1827 View CSV PDB
7.5 -1.132 2.1827 View CSV PDB
8.0 -1.0925 2.1827 View CSV PDB
8.5 -1.0479 2.1827 View CSV PDB
9.0 -0.9985 2.1827 View CSV PDB