Project name: d9a902154aa154b

Status: done

Started: 2026-07-28 13:42:49
Chain sequence(s) A: EVQLVESGGGEVQPGGSLRLSCAASGRDLSKYFMGWFRQAPGKEREFVCAISWGVHVTHYANSVKGRFTCSRDTSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVKP
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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9a902154aa154b/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:57)
Show buried residues
Minimal score value
-3.6947
Maximal score value
1.1506
Average score
-0.9223
Total score value
-115.2874
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 -2.6358
2 V A 0.0000
3 Q A -1.7251
4 L A 0.0000
5 V A 1.0960
6 E A 0.4611
7 S A -0.1832
8 G A -1.0570
9 G A -0.6472
10 G A -1.0312
11 E A -2.2619
12 V A 0.0000
13 Q A -2.3938
14 P A -1.9251
15 G A -1.3757
16 G A -1.3248
17 S A -1.5010
18 L A -1.4095
19 R A -2.2062
20 L A 0.0000
21 S A -0.4524
22 C A 0.0000
23 A A -0.0679
24 A A 0.0000
25 S A -1.9954
26 G A -2.7191
27 R A -3.5794
28 D A -3.2538
29 L A 0.0000
30 S A -1.7331
31 K A -1.9708
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 -1.9137
40 A A -1.7697
41 P A -1.4331
42 G A -1.9732
43 K A -3.4149
44 E A -3.6947
45 R A -3.0264
46 E A -2.4284
47 F A -1.0035
48 V A 0.0000
49 C A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A -0.0446
53 W A -0.2426
54 G A -0.3600
55 V A 0.3303
56 H A -0.1610
57 V A 0.6479
58 T A 0.3045
59 H A -0.6122
60 Y A -0.9312
61 A A -1.3299
62 N A -1.9294
63 S A -1.4736
64 V A 0.0000
65 K A -2.4725
66 G A -1.7057
67 R A -1.4473
68 F A 0.0000
69 T A -0.9367
70 C A 0.0000
71 S A -0.1806
72 R A -0.4702
73 D A -1.0365
74 T A -1.3400
75 S A -1.4701
76 K A -2.0760
77 N A -1.8889
78 T A -0.7085
79 L A 0.0000
80 Y A -0.5951
81 L A 0.0000
82 Q A -1.4092
83 M A 0.0000
84 N A -1.4660
85 S A -1.2514
86 L A 0.0000
87 R A -2.3588
88 A A -1.8996
89 E A -2.1790
90 D A 0.0000
91 T A -0.9617
92 A A 0.0000
93 V A 0.5087
94 Y A 0.0000
95 Y A 0.0741
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2321
101 S A -2.0421
102 E A -2.7712
103 K A -2.8557
104 F A -1.7908
105 R A -2.4475
106 P A 0.0000
107 Q A -1.6501
108 V A -1.0141
109 S A -1.5461
110 D A -2.1690
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4337
114 Y A -0.7793
115 W A -0.0821
116 G A -0.1473
117 Q A -0.9017
118 G A 0.0449
119 T A 0.5525
120 L A 1.1506
121 V A 0.0000
122 T A -1.2243
123 V A 0.0000
124 K A -2.1635
125 P A -1.1621
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 -1.0169 1.761 View CSV PDB
4.5 -1.0684 1.7162 View CSV PDB
5.0 -1.1288 1.6528 View CSV PDB
5.5 -1.1844 1.5814 View CSV PDB
6.0 -1.2199 1.5131 View CSV PDB
6.5 -1.2261 1.4591 View CSV PDB
7.0 -1.2061 1.4268 View CSV PDB
7.5 -1.1696 1.4124 View CSV PDB
8.0 -1.1241 1.4072 View CSV PDB
8.5 -1.0721 1.4488 View CSV PDB
9.0 -1.0151 1.593 View CSV PDB