Project name: 71bea8eefff4420

Status: done

Started: 2026-04-16 08:25:55
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71bea8eefff4420/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues
Minimal score value
-3.6563
Maximal score value
2.2534
Average score
-0.8234
Total score value
-114.4527
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 0.9532
2 D A -0.1593
3 V A 1.5083
4 F A 2.2534
5 M A 1.2401
6 K A -0.9430
7 G A 0.0000
8 L A 0.6524
9 S A 0.0000
10 K A -1.5321
11 A A -0.8606
12 K A -1.5666
13 E A -1.8140
14 G A -0.7588
15 V A 0.5267
16 V A 1.0068
17 A A 0.2568
18 A A 0.0000
19 A A -0.9524
20 E A -2.2410
21 K A -1.5094
22 T A -1.1939
23 K A 0.0000
24 Q A -2.6675
25 G A -2.1346
26 V A -1.1847
27 A A 0.0000
28 E A -1.8410
29 A A 0.0000
30 A A -1.4629
31 G A -2.1974
32 K A -2.5136
33 T A -1.4300
34 K A -2.1463
35 E A -2.5698
36 G A -1.6208
37 V A -0.0227
38 L A 0.7635
39 Y A 1.9020
40 V A 1.8520
41 G A 0.2931
42 S A -0.3666
43 K A -0.2789
44 T A -0.5183
45 K A -2.4658
46 E A -2.0202
47 G A -0.6819
48 V A 1.1962
49 V A 2.0491
50 H A 0.7791
51 G A 0.0000
52 V A 2.1797
53 A A 1.5285
54 T A 0.8330
55 V A 0.6751
56 A A -0.7190
57 E A -2.8182
58 K A -2.9954
59 T A -2.4604
60 K A -3.6080
61 E A -2.9599
62 Q A 0.0000
63 V A -0.4648
64 T A -0.1941
65 N A 0.6489
66 V A 0.7871
67 G A 0.0000
68 G A -0.1004
69 A A 0.2992
70 V A 0.1991
71 V A 0.2163
72 T A 0.0836
73 G A 0.3034
74 V A 0.1549
75 T A -0.0147
76 A A 0.4335
77 V A 1.2204
78 A A 0.1103
79 Q A -1.6569
80 K A -2.3895
81 T A -1.2194
82 V A -0.4997
83 E A -2.0245
84 G A -1.6908
85 A A -0.4509
86 G A 0.0000
87 S A 0.0000
88 I A 1.0768
89 A A 0.0000
90 A A 0.0000
91 A A 0.4308
92 T A 0.6358
93 G A 1.2339
94 F A 2.0806
95 V A 0.7213
96 K A -1.5153
97 K A -2.2427
98 D A -2.4845
99 Q A -2.4063
100 L A -2.1736
101 G A -2.7214
102 K A -2.9315
103 N A -3.4901
104 E A -3.6563
105 E A -3.0895
106 G A -2.2391
107 A A -1.2108
108 P A -1.6592
109 Q A -2.0158
110 E A -2.1181
111 G A -1.2253
112 I A -0.4595
113 L A 0.9674
114 E A -0.7414
115 D A -0.8493
116 M A -0.2877
117 P A -1.4773
118 V A -2.1945
119 D A -3.0662
120 P A -3.0240
121 D A -2.8930
122 N A -2.4076
123 E A -2.5139
124 A A -1.1153
125 Y A -0.3183
126 E A -1.4238
127 M A -0.6569
128 P A -0.9491
129 S A -1.7004
130 E A -2.5988
131 E A -2.8042
132 G A -1.6248
133 Y A -0.4794
134 Q A -1.5994
135 D A -1.9043
136 Y A -0.8159
137 E A -1.4234
138 P A -1.6930
139 E A -2.3834
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 -0.1011 4.7327 View CSV PDB
4.5 -0.2334 4.6278 View CSV PDB
5.0 -0.4035 4.5279 View CSV PDB
5.5 -0.5748 4.4536 View CSV PDB
6.0 -0.7104 4.4225 View CSV PDB
6.5 -0.7867 4.4377 View CSV PDB
7.0 -0.801 4.4882 View CSV PDB
7.5 -0.7705 4.5605 View CSV PDB
8.0 -0.7161 4.6499 View CSV PDB
8.5 -0.6481 4.7634 View CSV PDB
9.0 -0.5684 4.9074 View CSV PDB