Project name: aggregation_propensity_2

Status: done

Started: 2026-07-29 01:40:31
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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 partially or entirely disordered. Average 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                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a24bef121525c2b/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)
Show buried residues
Minimal score value
-4.9622
Maximal score value
2.6121
Average score
-0.8548
Total score value
-119.6784
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 0.9544
2 D A 0.0767
3 V A 2.2242
4 F A 2.6121
5 M A 1.6809
6 K A -0.4259
7 G A -0.1331
8 L A 0.5990
9 S A -0.4909
10 K A -2.3088
11 A A -1.6084
12 K A -3.3281
13 E A -2.5145
14 G A -1.0604
15 V A 0.1877
16 V A 0.2703
17 A A -0.1416
18 A A -0.6009
19 A A -2.1003
20 E A -3.3016
21 K A -3.8373
22 T A -2.7123
23 K A -3.1653
24 Q A -2.0653
25 G A -0.7801
26 V A 0.5836
27 A A -0.6719
28 E A -1.7446
29 A A -1.0444
30 A A -0.6899
31 G A -1.1586
32 K A -2.1184
33 T A -0.9741
34 K A -2.0179
35 E A -1.0976
36 G A -0.3369
37 V A 0.8002
38 L A -0.0014
39 Y A 0.3216
40 V A -0.4231
41 G A -0.8055
42 S A -0.6480
43 K A -0.9453
44 T A -1.4646
45 K A -2.1279
46 E A -2.1796
47 G A -0.5896
48 V A 1.0591
49 V A 1.7583
50 H A 0.6024
51 G A 0.5709
52 V A 1.7520
53 A A 1.0874
54 T A 1.0283
55 V A 1.0518
56 A A -0.6744
57 E A -2.4254
58 K A -2.9951
59 T A -2.8270
60 K A -3.3173
61 E A -2.9786
62 Q A -1.7605
63 V A 0.2490
64 T A 0.2185
65 N A 0.1788
66 V A 1.4995
67 G A 1.2365
68 G A 0.9615
69 A A 0.9936
70 V A 1.6794
71 V A 1.4445
72 T A 1.1631
73 G A 1.7728
74 V A 2.1731
75 T A 1.1489
76 A A 0.9640
77 V A 1.3047
78 A A -0.2089
79 Q A -1.3531
80 K A -2.0311
81 T A -1.2973
82 V A -0.6629
83 E A -1.8922
84 G A -0.9492
85 A A -0.4622
86 G A -0.0581
87 S A 0.4843
88 I A 1.7661
89 A A 0.9045
90 A A 0.3191
91 A A 0.4411
92 T A 0.4187
93 G A 0.7554
94 F A 1.4019
95 V A 0.3339
96 K A -2.5814
97 K A -3.8415
98 D A -3.4155
99 Q A -2.6242
100 L A -2.8645
101 G A -3.2130
102 K A -4.0419
103 N A -4.3126
104 E A -4.9622
105 E A -3.4572
106 G A -1.9257
107 A A -1.4818
108 P A -2.1966
109 Q A -2.0053
110 E A -2.1031
111 G A -0.3132
112 I A 1.4024
113 L A 0.5938
114 E A -1.4097
115 D A -1.7068
116 M A -0.0144
117 P A 0.1373
118 V A 0.5309
119 D A -1.5627
120 P A -2.2910
121 D A -3.2114
122 N A -3.3211
123 E A -2.7561
124 A A -0.7328
125 Y A 0.1361
126 E A -0.7525
127 M A -0.1702
128 P A -1.1361
129 S A -1.7511
130 E A -2.6365
131 E A -2.6808
132 G A -1.8190
133 Y A -1.2496
134 Q A -2.3669
135 D A -1.8267
136 Y A -1.0133
137 E A -2.4471
138 P A -2.1850
139 E A -2.4711
140 A A -1.1537
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1702 4.8133 View CSV PDB
4.5 -0.3062 4.7256 View CSV PDB
5.0 -0.4825 4.6333 View CSV PDB
5.5 -0.6616 4.5533 View CSV PDB
6.0 -0.801 4.5037 View CSV PDB
6.5 -0.8699 4.4912 View CSV PDB
7.0 -0.8644 4.5048 View CSV PDB
7.5 -0.8055 4.5317 View CSV PDB
8.0 -0.7182 4.5678 View CSV PDB
8.5 -0.6151 4.6183 View CSV PDB
9.0 -0.4992 4.6929 View CSV PDB