Project name: test_60aa

Status: done

Started: 2026-06-23 07:37:58
Chain sequence(s) A: MEFGLSWVFLVALFRGVQCNFRAPPVIPNVPFLWAWNAPSEFCLGKFDEPLDMSLFSFIGSPRINATGQGVTIFYVDRLGYYPYIDSITGVTVNGGIPQKISLQDHLDKAKKDITFYMPVDNLGMAVIDWEEWRPTWARNWKPK
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ccc9d86508c8c3/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:51)
Show buried residues
Minimal score value
-3.0051
Maximal score value
4.6048
Average score
0.1912
Total score value
27.5337
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 0.8668
2 E A 0.0471
3 F A 2.0859
4 G A 2.0711
5 L A 3.1033
6 S A 2.7051
7 W A 3.7475
8 V A 4.4995
9 F A 4.6048
10 L A 3.8270
11 V A 2.8975
12 A A 2.5148
13 L A 3.0858
14 F A 2.4387
15 R A -0.2147
16 G A 0.3362
17 V A 1.2885
18 Q A -0.3596
19 C A 0.0631
20 N A -0.6589
21 F A 0.4750
22 R A -1.2639
23 A A -0.4402
24 P A -0.2199
25 P A 0.5489
26 V A 2.1329
27 I A 1.3671
28 P A -0.1527
29 N A -0.6310
30 V A 0.8768
31 P A 0.9613
32 F A 2.3810
33 L A 2.2080
34 W A 1.9500
35 A A 1.1206
36 W A 0.9519
37 N A -0.1346
38 A A -0.4526
39 P A -0.4992
40 S A 0.2295
41 E A -0.0804
42 F A 1.7723
43 C A 0.9890
44 L A 0.4586
45 G A -0.7652
46 K A -1.1817
47 F A 0.1422
48 D A -1.3071
49 E A -1.2875
50 P A -0.6848
51 L A -0.7735
52 D A -1.2957
53 M A 0.1108
54 S A 0.3573
55 L A 1.6708
56 F A 1.4701
57 S A 1.3641
58 F A 0.0000
59 I A 1.2587
60 G A 0.0000
61 S A -0.5490
62 P A -0.4184
63 R A -0.8626
64 I A 0.3965
65 N A -0.6454
66 A A -0.4066
67 T A 0.1543
68 G A -0.2772
69 Q A -0.0837
70 G A 0.1285
71 V A 0.0000
72 T A 0.0000
73 I A 1.2244
74 F A 0.0000
75 Y A 0.5871
76 V A -0.2801
77 D A -1.2889
78 R A -0.2159
79 L A 0.0000
80 G A 0.0000
81 Y A -0.1995
82 Y A 0.0000
83 P A 0.0000
84 Y A 0.8201
85 I A 1.7587
86 D A 1.0127
87 S A 0.6332
88 I A 2.0567
89 T A 1.2773
90 G A 1.1649
91 V A 2.1344
92 T A 1.3724
93 V A 0.9778
94 N A 0.2285
95 G A -0.0466
96 G A 0.0000
97 I A 0.4254
98 P A -0.3541
99 Q A -1.4119
100 K A -1.6701
101 I A -0.5774
102 S A -0.5469
103 L A 0.1803
104 Q A -1.3376
105 D A -2.1994
106 H A -0.9389
107 L A -1.1532
108 D A -2.5681
109 K A -2.1664
110 A A 0.0000
111 K A -2.5762
112 K A -2.2488
113 D A -1.0202
114 I A -0.0090
115 T A -0.0019
116 F A 1.0771
117 Y A 0.0000
118 M A 0.4222
119 P A 0.4629
120 V A 0.7068
121 D A -1.3344
122 N A -1.0843
123 L A 0.7633
124 G A 0.2771
125 M A 0.7618
126 A A 1.3269
127 V A 2.0816
128 I A 2.2681
129 D A 0.3434
130 W A -0.5220
131 E A -2.2448
132 E A -1.8545
133 W A -1.7553
134 R A -2.7772
135 P A -1.1789
136 T A -0.7783
137 W A 0.2049
138 A A -0.4308
139 R A -2.2584
140 N A -1.9987
141 W A -1.0550
142 K A -2.2325
143 P A -1.7078
144 K A -3.0051
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 1.3425 7.9491 View CSV PDB
4.5 1.2719 7.9491 View CSV PDB
5.0 1.1897 7.9491 View CSV PDB
5.5 1.1099 7.9491 View CSV PDB
6.0 1.0469 7.9491 View CSV PDB
6.5 1.0102 7.9491 View CSV PDB
7.0 0.9976 7.9491 View CSV PDB
7.5 1.0005 7.9491 View CSV PDB
8.0 1.0134 7.9491 View CSV PDB
8.5 1.0362 7.9491 View CSV PDB
9.0 1.071 7.9491 View CSV PDB