Project name: a1ed070fa5fdc9c [mutate: IS90A, VS49A, VN25A] [mutate: SR49A]

Status: done

Started: 2025-03-09 15:59:11
Chain sequence(s) A: MKVKLYITIEKTPDEVIVRISLETNHPELQKLIDETIKEGEEKGWRSCSRESSGFTECRGYPDKKEEMEKEVKKLIDKIKEKFPNSKVESKEVDNVTYITITIEL
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
Mutated residues SR49A
Energy difference between WT (input) and mutated protein (by FoldX) -0.48042 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 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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f5fa355dec86b8b/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)
Show buried residues
Minimal score value
-4.2437
Maximal score value
0.0817
Average score
-1.6461
Total score value
-172.8413
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 0.0817
2 K A -1.8060
3 V A 0.0000
4 K A -1.7904
5 L A 0.0000
6 Y A -0.0794
7 I A 0.0000
8 T A -0.8258
9 I A 0.0000
10 E A -1.6143
11 K A -1.8410
12 T A -1.3534
13 P A -1.2498
14 D A -1.9729
15 E A -1.7911
16 V A 0.0000
17 I A -1.0661
18 V A 0.0000
19 R A -1.7191
20 I A 0.0000
21 S A -1.0052
22 L A -1.2065
23 E A -2.3652
24 T A -1.8756
25 N A -2.0990
26 H A -1.5251
27 P A -1.7194
28 E A -2.2097
29 L A 0.0000
30 Q A -1.9720
31 K A -2.6423
32 L A -2.1097
33 I A 0.0000
34 D A -2.2473
35 E A -2.7321
36 T A 0.0000
37 I A 0.0000
38 K A -3.9285
39 E A -4.1592
40 G A 0.0000
41 E A -4.1690
42 E A -4.2437
43 K A -3.8878
44 G A -2.4850
45 W A 0.0000
46 R A -1.5288
47 S A -1.3962
48 C A -2.0861
49 R A -2.9731 mutated: SR49A
50 R A -2.8879
51 E A -2.8407
52 S A -1.3751
53 S A -1.3916
54 G A -1.6183
55 F A -1.6654
56 T A 0.0000
57 E A -1.8712
58 C A 0.0000
59 R A -1.6060
60 G A 0.0000
61 Y A -1.1468
62 P A -1.9106
63 D A -2.3413
64 K A -2.5427
65 K A -2.8062
66 E A -3.2766
67 E A -2.8465
68 M A 0.0000
69 E A -2.8755
70 K A -3.4025
71 E A 0.0000
72 V A 0.0000
73 K A -3.1147
74 K A -3.3404
75 L A 0.0000
76 I A -2.3374
77 D A -3.8620
78 K A -3.3134
79 I A 0.0000
80 K A -3.8838
81 E A -4.0215
82 K A -3.6218
83 F A -2.8337
84 P A -2.8213
85 N A -2.6672
86 S A 0.0000
87 K A -2.2287
88 V A -0.6846
89 E A -2.0011
90 S A -1.9013
91 K A -2.5554
92 E A -2.4161
93 V A -0.9023
94 D A -2.2158
95 N A -2.3355
96 V A -1.4961
97 T A -1.3675
98 Y A -0.7307
99 I A 0.0000
100 T A -0.5917
101 I A 0.0000
102 T A -1.5182
103 I A 0.0000
104 E A -1.9556
105 L A -0.1245
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.7554 1.7481 View CSV PDB
4.5 -1.8993 1.5566 View CSV PDB
5.0 -2.0789 1.3385 View CSV PDB
5.5 -2.2583 1.1143 View CSV PDB
6.0 -2.3939 0.8974 View CSV PDB
6.5 -2.4498 0.6953 View CSV PDB
7.0 -2.4214 0.5072 View CSV PDB
7.5 -2.3339 0.3295 View CSV PDB
8.0 -2.2143 0.1637 View CSV PDB
8.5 -2.0754 0.3421 View CSV PDB
9.0 -1.9209 0.6101 View CSV PDB