Project name: 9301ff401c35712 [mutate: KR43A, KQ45A]

Status: done

Started: 2026-01-31 04:50:21
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
Mutated residues KQ45A,KR43A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0478607 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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/70e450fc9abfffb/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:03)
Show buried residues
Minimal score value
-4.0475
Maximal score value
3.3147
Average score
-0.7685
Total score value
-107.5933
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 1.2432
2 D A -0.0084
3 V A 1.7816
4 F A 2.2167
5 M A 0.8685
6 K A -1.0424
7 G A -0.6668
8 L A -0.4607
9 S A -1.5510
10 K A -2.6024
11 A A -1.6049
12 K A -2.1860
13 E A -2.1527
14 G A -0.9351
15 V A 0.6434
16 V A 0.5365
17 A A -0.6868
18 A A -0.8093
19 A A -1.1357
20 E A -2.7029
21 K A -2.9109
22 T A -2.2543
23 K A -3.1934
24 Q A -3.0778
25 G A -1.8117
26 V A -0.2267
27 A A -1.2744
28 E A -2.3986
29 A A -1.5755
30 A A -1.4744
31 G A -2.4497
32 K A -3.0458
33 T A -1.7929
34 K A -2.2428
35 E A -1.7328
36 G A 0.0898
37 V A 1.7032
38 L A 1.7821
39 Y A 1.8559
40 V A 1.9142
41 G A 0.4542
42 S A -0.2967
43 R A -1.3994 mutated: KR43A
44 T A -0.9938
45 Q A -1.7184 mutated: KQ45A
46 E A -2.2342
47 G A -1.1433
48 V A 1.0672
49 V A 1.4557
50 H A 0.2056
51 G A 1.0391
52 V A 2.3555
53 A A 0.9773
54 T A 0.2233
55 V A 0.7618
56 A A -1.0375
57 E A -2.9310
58 K A -3.0258
59 T A -2.4160
60 K A -3.3772
61 E A -3.7746
62 Q A -2.6850
63 V A -0.5236
64 T A -1.1075
65 N A -1.2482
66 V A 0.9356
67 G A 1.0361
68 G A 0.9632
69 A A 1.6553
70 V A 2.9869
71 V A 3.3147
72 T A 2.0507
73 G A 2.1086
74 V A 2.9861
75 T A 1.4875
76 A A 0.9354
77 V A 1.6280
78 A A 0.4288
79 Q A -1.0084
80 K A -1.6127
81 T A -0.5773
82 V A 0.2762
83 E A -1.6439
84 G A -0.7461
85 A A 0.1462
86 G A -0.1490
87 S A 0.3469
88 I A 1.9224
89 A A 1.4256
90 A A 1.1662
91 A A 1.0378
92 T A 1.1407
93 G A 0.8238
94 F A 1.9515
95 V A 0.7631
96 K A -1.9953
97 K A -2.6533
98 D A -3.1774
99 Q A -2.6391
100 L A -0.7800
101 G A -1.9606
102 K A -3.0804
103 N A -3.6823
104 E A -4.0475
105 E A -3.5758
106 G A -2.2892
107 A A -1.6151
108 P A -1.8474
109 Q A -2.1233
110 E A -2.0283
111 G A -0.6195
112 I A 0.9260
113 L A 0.9064
114 E A -1.3124
115 D A -1.2542
116 M A 0.0511
117 P A -0.2942
118 V A 0.2475
119 D A -2.1817
120 P A -2.2722
121 D A -3.4590
122 N A -3.1249
123 E A -3.1109
124 A A -1.3157
125 Y A -0.0198
126 E A -1.0016
127 M A 0.1090
128 P A -0.9955
129 S A -1.9004
130 E A -2.5295
131 E A -2.8768
132 G A -1.9644
133 Y A -0.6980
134 Q A -1.7351
135 D A -1.9948
136 Y A -0.9252
137 E A -2.5261
138 P A -1.8755
139 E A -2.2304
140 A A -1.1562
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 -0.1343 4.3412 View CSV PDB
4.5 -0.2929 4.2179 View CSV PDB
5.0 -0.4932 4.0936 View CSV PDB
5.5 -0.692 4.0015 View CSV PDB
6.0 -0.842 4.1042 View CSV PDB
6.5 -0.908 4.2695 View CSV PDB
7.0 -0.8886 4.4766 View CSV PDB
7.5 -0.8125 4.7023 View CSV PDB
8.0 -0.7084 4.9344 View CSV PDB
8.5 -0.5898 5.1677 View CSV PDB
9.0 -0.4594 5.3986 View CSV PDB