Project name: 6aa60d682910040

Status: done

Started: 2026-02-02 07:41:27
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6aa60d682910040/tmp/folded.pdb                (00:03:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)
Show buried residues
Minimal score value
-4.0515
Maximal score value
3.0562
Average score
-0.8548
Total score value
-119.6708
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 0.8407
2 D A 0.0838
3 V A 1.8138
4 F A 1.9626
5 M A 0.8057
6 K A -0.8530
7 G A -0.6581
8 L A -0.3578
9 S A -1.8919
10 K A -2.7982
11 A A -1.6857
12 K A -1.9480
13 E A -2.1535
14 G A -0.6656
15 V A 0.9282
16 V A 0.8509
17 A A -0.5522
18 A A -0.8480
19 A A -1.1231
20 E A -2.9638
21 K A -3.2229
22 T A -2.1466
23 K A -3.3185
24 Q A -3.2108
25 G A -1.9338
26 V A -0.3219
27 A A -1.4315
28 E A -2.5943
29 A A -1.4519
30 A A -1.4590
31 G A -2.4675
32 K A -3.0327
33 T A -2.0449
34 K A -2.5502
35 E A -1.4056
36 G A -0.3021
37 V A 1.6739
38 L A 2.1494
39 Y A 2.0180
40 V A 0.6298
41 G A -0.5366
42 S A -1.1458
43 K A -2.0404
44 T A -1.7482
45 K A -2.4359
46 E A -2.3911
47 G A -1.2998
48 V A 0.5007
49 V A 0.9630
50 H A 0.0520
51 G A 0.9342
52 V A 2.5242
53 A A 0.9716
54 T A 0.4435
55 V A 0.8150
56 A A -0.7904
57 E A -2.8842
58 K A -3.3661
59 T A -2.4563
60 K A -3.7033
61 E A -4.0515
62 Q A -2.9068
63 V A -0.5868
64 T A -1.6016
65 N A -1.5481
66 V A 0.5837
67 G A 0.4582
68 G A 0.6836
69 A A 1.5849
70 V A 3.0562
71 V A 3.0367
72 T A 1.9625
73 G A 2.1551
74 V A 2.9616
75 T A 1.4555
76 A A 0.9194
77 V A 1.3303
78 A A 0.3225
79 Q A -1.1702
80 K A -1.5492
81 T A -0.6799
82 V A 0.0319
83 E A -1.7249
84 G A -0.9811
85 A A 0.0946
86 G A -0.1830
87 S A 0.3206
88 I A 1.4864
89 A A 0.9228
90 A A 1.2356
91 A A 1.2745
92 T A 1.0202
93 G A 0.9125
94 F A 1.8629
95 V A 1.1823
96 K A -1.7131
97 K A -2.7409
98 D A -3.0747
99 Q A -2.2090
100 L A -0.6707
101 G A -1.6529
102 K A -2.9237
103 N A -3.5657
104 E A -3.8963
105 E A -3.7178
106 G A -2.2185
107 A A -1.7389
108 P A -1.8909
109 Q A -2.4855
110 E A -2.4456
111 G A -0.7328
112 I A 1.3057
113 L A 0.6626
114 E A -1.3292
115 D A -0.8255
116 M A 0.4695
117 P A 0.0503
118 V A 0.1012
119 D A -2.1865
120 P A -2.3665
121 D A -3.0072
122 N A -2.6697
123 E A -2.7004
124 A A -1.2631
125 Y A -0.3340
126 E A -2.0128
127 M A -0.8401
128 P A -1.2946
129 S A -1.6610
130 E A -2.7938
131 E A -2.7542
132 G A -2.0398
133 Y A -0.6750
134 Q A -1.8112
135 D A -2.2074
136 Y A -1.0889
137 E A -2.3465
138 P A -1.8129
139 E A -2.0778
140 A A -1.1262
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 -0.2209 4.0304 View CSV PDB
4.5 -0.3609 3.8873 View CSV PDB
5.0 -0.5443 3.8878 View CSV PDB
5.5 -0.7309 3.9164 View CSV PDB
6.0 -0.8732 3.983 View CSV PDB
6.5 -0.9363 4.1045 View CSV PDB
7.0 -0.9144 4.2756 View CSV PDB
7.5 -0.8296 4.4751 View CSV PDB
8.0 -0.7102 4.686 View CSV PDB
8.5 -0.5722 4.9005 View CSV PDB
9.0 -0.4219 5.1146 View CSV PDB