Project name: 688b77e5dc60328 [mutate: LE61A]

Status: done

Started: 2026-03-01 18:34:18
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQ
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues LE61A
Energy difference between WT (input) and mutated protein (by FoldX) 0.672404 kcal/mol
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 all 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]       FoldX:    Building mutant model                                                       (00:01:26)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b0596bf6d3b5c4f/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-3.5977
Maximal score value
0.8083
Average score
-1.3327
Total score value
-178.5788
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 0.6365
2 T A 0.5488
3 I A 0.7166
4 L A 0.2992
5 S A 0.0332
6 T A 0.0000
7 F A 0.0000
8 T A -1.1569
9 S A -0.6116
10 F A 0.0000
11 S A -2.0890
12 N A -1.9084
13 P A -1.7045
14 P A -1.7483
15 K A -3.0376
16 L A 0.0000
17 N A -2.6886
18 K A -2.5685
19 S A -1.6121
20 S A -0.5243
21 F A 0.0573
22 S A -0.0026
23 S A -0.3000
24 S A -0.6030
25 T A -0.5896
26 G A -0.5862
27 S A -0.3757
28 S A -0.0436
29 L A 0.4194
30 S A -0.5622
31 M A 0.0000
32 G A -1.4586
33 S A -1.7529
34 N A -2.4802
35 S A -1.5109
36 F A -0.3931
37 A A -0.1000
38 W A -0.0137
39 G A -0.6478
40 G A -0.8896
41 G A -1.4563
42 W A 0.0000
43 G A -1.8513
44 G A -1.3357
45 F A 0.0000
46 G A -0.6503
47 G A 0.0000
48 P A -0.9332
49 K A -2.5241
50 G A 0.0000
51 G A 0.0000
52 S A 0.0000
53 F A 0.0000
54 N A 0.0000
55 V A 0.0000
56 D A -0.8293
57 I A 0.0000
58 A A -1.2884
59 G A -2.1098
60 N A -2.6108
61 E A -2.2795 mutated: LE61A
62 I A 0.0000
63 W A -0.7591
64 G A 0.0000
65 V A 0.0000
66 Y A 0.0000
67 G A 0.2487
68 F A 0.3217
69 I A 0.0196
70 R A -0.9902
71 G A -0.7704
72 G A -0.3020
73 V A 0.8014
74 G A 0.2429
75 L A 0.8083
76 V A 0.5888
77 K A 0.0689
78 W A -0.0882
79 R A -0.7811
80 G A -1.3096
81 L A -1.6656
82 Q A -2.5332
83 K A -3.1983
84 G A 0.0000
85 C A -1.7460
86 K A -2.9358
87 Q A -2.3654
88 P A -1.4508
1 Q B -2.1584
2 Q B -2.6900
3 Q B -3.0601
4 Q B -3.2614
5 Q B -3.0810
6 Q B -2.7398
7 Q B -2.2450
8 Q B -2.0969
9 Q B -2.4024
10 Q B -1.5915
11 Q B -0.9239
12 Q B 0.0000
13 Q B 0.0000
14 Q B 0.0000
15 Q B -0.7170
16 Q B -1.2461
17 Q B -1.4605
18 Q B -0.9870
19 Q B -1.8266
20 Q B -3.2559
21 Q B -3.0566
22 Q B -2.7153
23 Q B -3.3562
24 Q B -3.4083
25 Q B -3.5977
26 Q B -3.4228
27 Q B -3.0806
28 Q B -3.2964
29 Q B -3.2878
30 Q B -3.0690
31 Q B -2.9892
32 Q B -2.6746
33 Q B -2.1499
34 Q B -2.3903
35 Q B -2.5924
36 Q B -2.4037
37 Q B -2.2039
38 Q B -2.8020
39 Q B -2.8408
40 Q B -3.1810
41 Q B -3.1213
42 Q B -3.4980
43 Q B -3.5148
44 Q B -3.3728
45 Q B -3.3396
46 Q B -2.5577
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 -1.1188 1.4415 View CSV PDB
4.5 -1.1222 1.3875 View CSV PDB
5.0 -1.1256 1.3156 View CSV PDB
5.5 -1.1242 1.2349 View CSV PDB
6.0 -1.1107 1.1759 View CSV PDB
6.5 -1.0813 1.1917 View CSV PDB
7.0 -1.0389 1.2159 View CSV PDB
7.5 -0.989 1.245 View CSV PDB
8.0 -0.9355 1.2763 View CSV PDB
8.5 -0.8807 1.3237 View CSV PDB
9.0 -0.8255 1.4768 View CSV PDB