Project name: 9301ff401c35712 [mutate: KR43A, KQ45A] [mutate: KQ6A, KQ10A, KQ12A]

Status: done

Started: 2026-01-31 06:34:24
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSRTQEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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 KQ12A,KQ10A,KQ6A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0372148 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                                       (00:01:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d34a1570794886/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)
Show buried residues
Minimal score value
-4.0475
Maximal score value
3.3153
Average score
-0.7111
Total score value
-99.5476
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 1.3428
2 D A 0.2519
3 V A 2.1071
4 F A 2.6812
5 M A 1.5461
6 Q A -0.0711 mutated: KQ6A
7 G A 0.2184
8 L A 0.6327
9 S A -0.6147
10 Q A -1.6038 mutated: KQ10A
11 A A -0.8420
12 Q A -1.3682 mutated: KQ12A
13 E A -1.7233
14 G A -0.6439
15 V A 0.7817
16 V A 0.4972
17 A A -0.7231
18 A A -0.8279
19 A A -1.2157
20 E A -2.7635
21 K A -2.9432
22 T A -2.2782
23 K A -3.1934
24 Q A -3.0779
25 G A -1.8119
26 V A -0.2270
27 A A -1.2748
28 E A -2.3991
29 A A -1.5761
30 A A -1.4749
31 G A -2.4507
32 K A -3.0454
33 T A -1.7918
34 K A -2.2407
35 E A -1.7298
36 G A 0.0931
37 V A 1.7075
38 L A 1.7902
39 Y A 1.8598
40 V A 1.9165
41 G A 0.4568
42 S A -0.2778
43 R A -1.4141
44 T A -1.0038
45 Q A -1.7683
46 E A -2.3127
47 G A -1.1810
48 V A 1.0498
49 V A 1.1542
50 H A 0.0732
51 G A 0.9799
52 V A 2.2747
53 A A 0.8946
54 T A 0.1840
55 V A 0.7225
56 A A -1.0372
57 E A -2.9312
58 K A -3.0258
59 T A -2.4158
60 K A -3.3762
61 E A -3.7736
62 Q A -2.6833
63 V A -0.5217
64 T A -1.1059
65 N A -1.2455
66 V A 0.9413
67 G A 1.0382
68 G A 0.9647
69 A A 1.6572
70 V A 2.9882
71 V A 3.3153
72 T A 2.0512
73 G A 2.1090
74 V A 2.9868
75 T A 1.4889
76 A A 0.9372
77 V A 1.6297
78 A A 0.4315
79 Q A -1.0029
80 K A -1.6099
81 T A -0.5753
82 V A 0.2782
83 E A -1.6421
84 G A -0.7446
85 A A 0.1469
86 G A -0.1488
87 S A 0.3472
88 I A 1.9227
89 A A 1.4240
90 A A 1.1646
91 A A 1.0370
92 T A 1.1397
93 G A 0.8214
94 F A 1.9477
95 V A 0.7550
96 K A -1.9993
97 K A -2.6559
98 D A -3.1785
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 0.0539
117 P A -0.2881
118 V A 0.2565
119 D A -2.1635
120 P A -2.2634
121 D A -3.4527
122 N A -3.1193
123 E A -3.1085
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 0.0907 5.7124 View CSV PDB
4.5 -0.0708 5.5814 View CSV PDB
5.0 -0.2759 5.4448 View CSV PDB
5.5 -0.484 5.3065 View CSV PDB
6.0 -0.6505 5.1678 View CSV PDB
6.5 -0.7404 5.0296 View CSV PDB
7.0 -0.7516 4.8936 View CSV PDB
7.5 -0.711 4.7642 View CSV PDB
8.0 -0.6452 4.9349 View CSV PDB
8.5 -0.5657 5.1682 View CSV PDB
9.0 -0.4744 5.3991 View CSV PDB