Project name: 508ded5feb83651

Status: done

Started: 2025-12-30 05:31:27
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQPGGSLRLSCVASRNIFNGNAMAWYRQAPGKEREVVALITSDGETSYINSVKGRFTISRDNDKSTVTLHMSSLKPEDTAVYYCNKVGVIPLIAYWGQGTQVTVSS
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/508ded5feb83651/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)
Show buried residues
Minimal score value
-3.8402
Maximal score value
3.4035
Average score
-0.5047
Total score value
-65.1033
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 V A 3.0378
2 V A 3.4035
3 L A 3.1041
4 A A 2.1491
5 A A 1.7482
6 L A 2.1378
7 L A 1.8805
8 Q A 0.1544
9 G A 0.2693
10 V A 0.7587
11 Q A -0.8274
12 A A -0.5918
13 Q A -1.1983
14 V A -0.6215
15 Q A -0.4905
16 L A 0.0000
17 V A 1.4840
18 E A 0.0000
19 S A -0.4388
20 G A -1.1997
21 G A -0.8586
22 G A -0.1172
23 L A 0.9272
24 V A 0.0000
25 Q A -1.3753
26 P A -1.4832
27 G A -1.2216
28 G A -0.7659
29 S A -1.0586
30 L A -0.9786
31 R A -2.2026
32 L A 0.0000
33 S A -0.2707
34 C A 0.0000
35 V A 0.9024
36 A A 0.0000
37 S A -1.4854
38 R A -3.4659
39 N A -2.5483
40 I A 0.0000
41 F A 0.0000
42 N A -2.9823
43 G A -2.0589
44 N A -1.0432
45 A A -0.6292
46 M A 0.0000
47 A A 0.0000
48 W A 0.0000
49 Y A -0.0583
50 R A 0.0000
51 Q A -2.1263
52 A A -2.0311
53 P A -1.4385
54 G A -1.9847
55 K A -3.4339
56 E A -3.7689
57 R A -3.0598
58 E A -1.9190
59 V A 0.1599
60 V A 0.0000
61 A A 0.0000
62 L A 0.2473
63 I A 0.0000
64 T A -1.4399
65 S A -2.1371
66 D A -2.6344
67 G A -2.3071
68 E A -2.5087
69 T A -1.1979
70 S A -0.6121
71 Y A -0.3584
72 I A -0.4942
73 N A -1.7295
74 S A -1.4088
75 V A 0.0000
76 K A -2.3639
77 G A -1.6543
78 R A -1.2887
79 F A 0.0000
80 T A -0.9020
81 I A 0.0000
82 S A -0.8494
83 R A -1.6663
84 D A -2.2929
85 N A -3.6725
86 D A -3.8402
87 K A -3.2563
88 S A -2.6965
89 T A -1.0646
90 V A 0.0000
91 T A -0.6909
92 L A 0.0000
93 H A -1.4136
94 M A 0.0000
95 S A -0.9780
96 S A -0.9026
97 L A 0.0000
98 K A -1.9925
99 P A -1.8637
100 E A -2.2700
101 D A 0.0000
102 T A -0.9358
103 A A 0.0000
104 V A -0.6643
105 Y A 0.0000
106 Y A 0.0000
107 C A 0.0000
108 N A 0.0000
109 K A 0.6762
110 V A 1.2583
111 G A 1.9857
112 V A 2.7507
113 I A 2.8842
114 P A 1.9893
115 L A 2.6242
116 I A 2.5988
117 A A 1.8805
118 Y A 1.2282
119 W A 0.7880
120 G A 0.1982
121 Q A -0.8732
122 G A 0.0000
123 T A -0.7763
124 Q A -1.0715
125 V A 0.0000
126 T A -0.3962
127 V A 0.0000
128 S A -0.8235
129 S A -0.5680
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 -0.3506 4.6085 View CSV PDB
4.5 -0.3916 4.6085 View CSV PDB
5.0 -0.4397 4.6085 View CSV PDB
5.5 -0.4842 4.6085 View CSV PDB
6.0 -0.5158 4.6085 View CSV PDB
6.5 -0.5295 4.6085 View CSV PDB
7.0 -0.5267 4.6085 View CSV PDB
7.5 -0.5134 4.6085 View CSV PDB
8.0 -0.4946 4.6085 View CSV PDB
8.5 -0.4718 4.6085 View CSV PDB
9.0 -0.4444 4.6084 View CSV PDB