Project name: 4a0768fcbb2b9ff

Status: done

Started: 2026-06-25 09:10:01
Chain sequence(s) A: MAQVQLQQSGTVLARPGTSVKMSCKTSDYTFTNCWIHWIKQRPGQGLEWIGAISLGNSGAWYNQKFKDKAKLTAVTSTNTAYMEVSSLTNEDSAVYYCTREDYYGQGFPYWGQGTTVTVSS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a0768fcbb2b9ff/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:01)
Show buried residues
Minimal score value
-3.7325
Maximal score value
1.3027
Average score
-0.5264
Total score value
-63.6955
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 M A 0.8260
2 A A -0.1862
3 Q A -1.0730
4 V A -0.7615
5 Q A -1.6801
6 L A 0.0000
7 Q A -1.8624
8 Q A 0.0000
9 S A -0.9468
10 G A -0.7311
11 T A 0.2554
12 V A 0.7962
13 L A 1.3027
14 A A -0.4110
15 R A -2.0837
16 P A -1.9496
17 G A -1.3444
18 T A -1.0380
19 S A -1.2877
20 V A 0.0000
21 K A -2.1008
22 M A 0.0000
23 S A -0.8883
24 C A 0.0000
25 K A -1.5003
26 T A 0.0000
27 S A -1.1008
28 D A -0.4915
29 Y A 0.9268
30 T A 0.3902
31 F A 0.2556
32 T A -0.6368
33 N A -1.1537
34 C A 0.0000
35 W A -0.0325
36 I A 0.0000
37 H A 0.0000
38 W A 0.0000
39 I A 0.0000
40 K A 0.0000
41 Q A -0.3805
42 R A -1.1306
43 P A -1.0705
44 G A -1.2203
45 Q A -1.5899
46 G A -0.6112
47 L A 0.8264
48 E A -0.0245
49 W A 0.3074
50 I A 0.0000
51 G A 0.0000
52 A A 0.0000
53 I A 0.0000
54 S A 0.0000
55 L A 0.0000
56 G A -1.2147
57 N A -1.7691
58 S A -0.9553
59 G A -0.4216
60 A A 0.1758
61 W A 0.8655
62 Y A -0.8187
63 N A -1.6818
64 Q A -2.8826
65 K A -3.1839
66 F A 0.0000
67 K A -3.7325
68 D A -3.6194
69 K A -2.7555
70 A A 0.0000
71 K A -2.8332
72 L A 0.0000
73 T A -0.3469
74 A A 0.0389
75 V A 0.5886
76 T A -0.0265
77 S A 0.0799
78 T A -0.0324
79 N A -0.2265
80 T A 0.0000
81 A A 0.0000
82 Y A -0.6324
83 M A 0.0000
84 E A -2.1448
85 V A 0.0000
86 S A -1.5062
87 S A -1.0620
88 L A 0.0000
89 T A -1.8855
90 N A -2.6014
91 E A -2.5089
92 D A 0.0000
93 S A -0.9168
94 A A 0.0000
95 V A 0.1268
96 Y A 0.0000
97 Y A 0.3049
98 C A 0.0000
99 T A 0.0000
100 R A 0.0000
101 E A -0.2171
102 D A 0.1676
103 Y A 1.1659
104 Y A 1.1747
105 G A -0.1507
106 Q A -0.9631
107 G A -0.5336
108 F A 0.1644
109 P A 0.0051
110 Y A 0.2086
111 W A 0.3394
112 G A 0.0000
113 Q A -1.3484
114 G A -0.6267
115 T A 0.0000
116 T A 0.1125
117 V A 0.0000
118 T A -0.1465
119 V A 0.0000
120 S A -0.9529
121 S A -1.1155
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 -0.3626 3.1401 View CSV PDB
4.5 -0.3896 3.141 View CSV PDB
5.0 -0.4206 3.1437 View CSV PDB
5.5 -0.4497 3.1515 View CSV PDB
6.0 -0.4688 3.1711 View CSV PDB
6.5 -0.4692 3.2088 View CSV PDB
7.0 -0.4501 3.2625 View CSV PDB
7.5 -0.4182 3.3249 View CSV PDB
8.0 -0.3793 3.3908 View CSV PDB
8.5 -0.3355 3.4577 View CSV PDB
9.0 -0.287 3.5244 View CSV PDB