Project name: 688b77e5dc60328 [mutate: LR61A]

Status: done

Started: 2026-03-01 18:57:46
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 LR61A
Energy difference between WT (input) and mutated protein (by FoldX) 0.721058 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                                                       (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d5221e50c5d9bf/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-3.5977
Maximal score value
0.8083
Average score
-1.3462
Total score value
-180.388
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 -2.1360
12 N A -1.9084
13 P A -1.7045
14 P A -1.7522
15 K A -3.0435
16 L A 0.0000
17 N A -2.6924
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 -1.7598
34 N A -2.4974
35 S A -1.5878
36 F A -0.4121
37 A A -0.1180
38 W A -0.0221
39 G A -0.6527
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 -0.9263
57 I A 0.0000
58 A A -1.4590
59 G A -2.2725
60 N A -2.8225
61 R A -2.6895 mutated: LR61A
62 I A 0.0000
63 W A -0.8693
64 G A 0.0000
65 V A 0.0000
66 Y A 0.0000
67 G A 0.2491
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 0.5894
77 K A 0.0649
78 W A -0.1012
79 R A -0.8074
80 G A -1.3952
81 L A -1.7407
82 Q A -2.6368
83 K A -3.2411
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 -3.0647
4 Q B -3.2686
5 Q B -3.0880
6 Q B -2.7510
7 Q B -2.2708
8 Q B -2.1078
9 Q B -2.4097
10 Q B -1.5983
11 Q B -0.9288
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 -1.1843 1.422 View CSV PDB
4.5 -1.1853 1.3754 View CSV PDB
5.0 -1.1849 1.3066 View CSV PDB
5.5 -1.1784 1.2252 View CSV PDB
6.0 -1.1594 1.1759 View CSV PDB
6.5 -1.125 1.1917 View CSV PDB
7.0 -1.0788 1.2159 View CSV PDB
7.5 -1.0269 1.245 View CSV PDB
8.0 -0.9727 1.2763 View CSV PDB
8.5 -0.9179 1.3237 View CSV PDB
9.0 -0.8631 1.4768 View CSV PDB