Project name: f9a463dd43116b0

Status: done

Started: 2025-12-30 05:09:58
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQAGGSLRLSCAASERSFLSRSMGWLRQAPGKEREFVAAISWDGASTRYSESVEGRFTISRDYAKNTLYLQMNSLKPEDTAVYYCAAPSSSFINILPSAYQYWGQGTQVTVSVSS
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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f9a463dd43116b0/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues
Minimal score value
-2.9897
Maximal score value
3.4045
Average score
-0.3643
Total score value
-50.2696
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 3.0470
2 V A 3.4045
3 L A 3.1162
4 A A 2.1649
5 A A 1.7512
6 L A 2.1181
7 L A 1.8624
8 Q A 0.1323
9 G A 0.1670
10 V A 0.7025
11 Q A -0.8887
12 A A -0.8527
13 Q A -1.4691
14 V A -0.9651
15 Q A -1.0971
16 L A 0.0000
17 V A 1.1039
18 E A 0.0137
19 S A -0.5651
20 G A -1.0321
21 G A -0.7698
22 G A -0.0656
23 L A 0.9685
24 V A 0.0000
25 Q A -0.7822
26 A A -0.8240
27 G A -1.0957
28 G A -0.9352
29 S A -1.2144
30 L A -0.8386
31 R A -1.6855
32 L A 0.0000
33 S A -0.3194
34 C A 0.0000
35 A A -0.2483
36 A A 0.0000
37 S A -1.4448
38 E A -2.3079
39 R A -2.5027
40 S A -1.3194
41 F A 0.0000
42 L A -0.8133
43 S A -0.4381
44 R A -0.1103
45 S A 0.0000
46 M A 0.0000
47 G A 0.0000
48 W A 0.0000
49 L A 0.0000
50 R A 0.0000
51 Q A -1.6342
52 A A -1.6056
53 P A -1.1384
54 G A -1.5767
55 K A -2.4889
56 E A -2.9897
57 R A -2.0021
58 E A -0.9570
59 F A 0.0420
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 I A 0.0000
64 S A -0.0117
65 W A 0.2153
66 D A -1.4980
67 G A -0.8668
68 A A -0.5513
69 S A -0.4208
70 T A -0.7092
71 R A -1.5825
72 Y A -1.4817
73 S A -1.5532
74 E A -2.7149
75 S A -1.8027
76 V A 0.0000
77 E A -2.9661
78 G A -1.8746
79 R A -1.6742
80 F A 0.0000
81 T A -0.9769
82 I A 0.0000
83 S A -0.2913
84 R A -0.6944
85 D A -0.8797
86 Y A -0.5566
87 A A -0.8387
88 K A -1.9399
89 N A -1.4663
90 T A 0.0000
91 L A 0.0000
92 Y A -0.5090
93 L A 0.0000
94 Q A -1.0232
95 M A 0.0000
96 N A -1.4698
97 S A -1.2395
98 L A 0.0000
99 K A -1.7329
100 P A -1.2700
101 E A -2.1786
102 D A 0.0000
103 T A -0.8731
104 A A 0.0000
105 V A -0.4716
106 Y A 0.0000
107 Y A -0.1578
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 P A 0.0000
112 S A -0.3166
113 S A 0.2475
114 S A 0.6597
115 F A 2.1382
116 I A 1.4522
117 N A 1.0930
118 I A 1.5879
119 L A 1.7612
120 P A 0.1766
121 S A 0.0422
122 A A 0.1946
123 Y A 0.0000
124 Q A -1.0268
125 Y A -0.1527
126 W A 0.0369
127 G A -0.0608
128 Q A -0.9052
129 G A -0.5354
130 T A -0.7306
131 Q A -1.0309
132 V A 0.0000
133 T A -0.1310
134 V A 0.0000
135 S A 0.3270
136 V A 1.0172
137 S A 0.1910
138 S A 0.1404
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 -0.2275 4.1721 View CSV PDB
4.5 -0.269 4.1721 View CSV PDB
5.0 -0.3214 4.1721 View CSV PDB
5.5 -0.3746 4.1721 View CSV PDB
6.0 -0.4184 4.1721 View CSV PDB
6.5 -0.4456 4.1721 View CSV PDB
7.0 -0.4555 4.1721 View CSV PDB
7.5 -0.4534 4.1721 View CSV PDB
8.0 -0.4453 4.1721 View CSV PDB
8.5 -0.434 4.1721 View CSV PDB
9.0 -0.4203 4.1721 View CSV PDB