Project name: c50c3fc04a74b01

Status: done

Started: 2025-12-30 05:13:41
Chain sequence(s) A: VVLAALLQGVQAQVHLVESGGGLVQPGGSLRLSCRASERAATTYAMGWFRQAPGKEREFVASIAWTSGTQLHADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCAAGKLVVTIPGPYAHWGQGTQVTVSS
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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c50c3fc04a74b01/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-3.7586
Maximal score value
3.4073
Average score
-0.5473
Total score value
-73.3346
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 3.0526
2 V A 3.4073
3 L A 3.1257
4 A A 2.1811
5 A A 1.7744
6 L A 2.1301
7 L A 1.8921
8 Q A 0.1590
9 G A 0.2461
10 V A 0.7524
11 Q A -0.8841
12 A A -0.9979
13 Q A -1.6692
14 V A -1.5804
15 H A -1.3337
16 L A 0.0000
17 V A 0.8118
18 E A -0.0966
19 S A -0.6083
20 G A -1.0060
21 G A -0.8660
22 G A -0.1119
23 L A 0.8946
24 V A 0.0000
25 Q A -1.3906
26 P A -1.5788
27 G A -1.3580
28 G A -0.9244
29 S A -1.2595
30 L A -1.0396
31 R A -2.1124
32 L A 0.0000
33 S A -0.6675
34 C A 0.0000
35 R A -1.3777
36 A A 0.0000
37 S A -2.0449
38 E A -3.3543
39 R A -3.1191
40 A A 0.0000
41 A A 0.0000
42 T A -1.2856
43 T A -0.7724
44 Y A -0.2551
45 A A 0.0000
46 M A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A -0.2639
50 R A 0.0000
51 Q A -2.2405
52 A A -2.0963
53 P A -1.4453
54 G A -1.9851
55 K A -3.4503
56 E A -3.7586
57 R A -3.0689
58 E A -2.3041
59 F A -0.6726
60 V A 0.0000
61 A A 0.0000
62 S A 0.0000
63 I A 0.0000
64 A A 0.0000
65 W A 0.0171
66 T A -0.2080
67 S A -0.7776
68 G A -0.7387
69 T A -0.4255
70 Q A -1.0042
71 L A -0.3165
72 H A -1.3605
73 A A -1.4651
74 D A -2.5151
75 S A -1.6341
76 V A 0.0000
77 K A -2.7269
78 G A -1.8459
79 R A -1.4564
80 F A 0.0000
81 T A -1.0381
82 I A 0.0000
83 S A -0.6594
84 R A -1.2105
85 D A -1.8790
86 N A -2.3779
87 A A -1.8185
88 K A -2.9838
89 N A -2.8350
90 T A 0.0000
91 V A 0.0000
92 Y A -0.7495
93 L A 0.0000
94 Q A -1.2450
95 M A 0.0000
96 N A -1.4426
97 S A -1.1743
98 L A 0.0000
99 K A -2.1683
100 P A -1.9143
101 E A -2.2847
102 D A 0.0000
103 T A -0.9656
104 A A 0.0000
105 V A -0.6497
106 Y A 0.0000
107 Y A -0.2349
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 G A 0.0000
112 K A -1.1566
113 L A 0.0000
114 V A 1.7931
115 V A 2.3688
116 T A 2.0050
117 I A 2.6535
118 P A 1.1580
119 G A 0.5347
120 P A -0.2936
121 Y A -0.2931
122 A A -0.1453
123 H A -0.2207
124 W A 0.2264
125 G A -0.2662
126 Q A -0.8577
127 G A -0.5497
128 T A -0.7710
129 Q A -1.0954
130 V A 0.0000
131 T A -0.4021
132 V A 0.0000
133 S A -0.8241
134 S A -0.5577
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 -0.4713 4.0664 View CSV PDB
4.5 -0.5055 4.0664 View CSV PDB
5.0 -0.5453 4.0664 View CSV PDB
5.5 -0.58 4.0664 View CSV PDB
6.0 -0.5988 4.0664 View CSV PDB
6.5 -0.5956 4.0664 View CSV PDB
7.0 -0.5732 4.0664 View CSV PDB
7.5 -0.5398 4.0664 View CSV PDB
8.0 -0.501 4.0664 View CSV PDB
8.5 -0.4585 4.0664 View CSV PDB
9.0 -0.413 4.0664 View CSV PDB