Project name: 34a62ae5a45d51a [mutate: KE35A, RA38A, CS125A, QD126A] [mutate: AR38A]

Status: done

Started: 2026-03-23 08:57:15
Chain sequence(s) A: STKKTQLQLEHLLLDLQMILNGINNYKNPELTAMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQNFHLRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFSDSIISTLT
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 AR38A
Energy difference between WT (input) and mutated protein (by FoldX) -0.565007 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                                                       (00:00:49)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e96cac18cbbeab5/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-3.2776
Maximal score value
1.8862
Average score
-1.0077
Total score value
-122.9395
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
6 S A -1.4120
7 T A -1.3797
8 K A -2.4007
9 K A -2.5539
10 T A -1.5761
11 Q A -1.3841
12 L A -0.8631
13 Q A -1.0725
14 L A 0.0000
15 E A -1.2418
16 H A -0.7685
17 L A 0.0000
18 L A -0.2132
19 L A 0.6612
20 D A -0.0232
21 L A 0.0000
22 Q A -0.3600
23 M A -0.2186
24 I A 0.0000
25 L A -1.1743
26 N A -1.9034
27 G A -1.7115
28 I A 0.0000
29 N A -2.5562
30 N A -2.8217
31 Y A -2.5923
32 K A -2.9378
33 N A -2.9162
34 P A -2.0052
35 E A -2.0619
36 L A -1.8917
37 T A -1.4666
38 R A -1.9544 mutated: AR38A
39 M A 0.0000
40 L A -0.2642
41 T A -0.4515
42 F A -0.3882
43 K A -1.3087
44 F A 0.0000
45 Y A -0.4426
46 M A 0.0000
47 P A 0.0000
48 K A -2.9536
49 K A -2.8903
50 A A -2.1573
51 T A -1.4705
52 E A -2.3385
53 L A -1.7364
54 K A -1.6072
55 H A -1.7695
56 L A 0.0000
57 Q A -0.6895
58 C A 0.0000
59 L A 0.0000
60 E A -1.0534
61 E A -1.6930
62 E A 0.0000
63 L A 0.0000
64 K A -2.7703
65 P A -1.7677
66 L A 0.0000
67 E A -2.2956
68 E A -2.0164
69 V A 0.0000
70 L A 0.0000
71 N A -1.2805
72 L A 0.5622
73 A A 0.0000
74 Q A -1.3196
77 N A -1.8501
78 F A -1.4375
79 H A -1.2294
80 L A -1.2332
81 R A -2.8866
82 P A -2.4508
83 R A -3.2776
84 D A -2.2007
85 L A 0.0000
86 I A 0.0000
87 S A -1.1087
88 N A -0.8289
89 I A 0.0000
90 N A -0.0930
91 V A 1.2348
92 I A 0.0000
93 V A 0.0000
94 L A 0.4282
95 E A -1.0038
96 L A 0.0000
97 K A -1.5625
98 G A -1.1312
103 F A 1.8862
104 M A 1.4002
105 C A -0.6149
106 E A -1.9389
107 Y A -1.6010
108 A A -2.2504
109 D A -2.8431
110 E A -2.8077
111 T A -1.5761
112 A A -1.2371
113 T A -0.5793
114 I A 0.0000
115 V A -0.9327
116 E A -1.9346
117 F A 0.0000
118 L A 0.0000
119 N A -1.7927
120 R A -1.6454
121 W A 0.0000
122 I A -1.0278
123 T A -1.0764
124 F A 0.0000
125 S A 0.0000
126 D A -1.8856
127 S A -1.0170
128 I A -0.7278
129 I A -0.6340
130 S A -0.4554
131 T A -0.1004
132 L A 0.1311
133 T A -0.1460
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1207 4.0849 View CSV PDB
4.5 -1.196 4.0525 View CSV PDB
5.0 -1.289 4.0102 View CSV PDB
5.5 -1.3788 3.9691 View CSV PDB
6.0 -1.4424 3.9454 View CSV PDB
6.5 -1.461 3.9566 View CSV PDB
7.0 -1.4324 4.005 View CSV PDB
7.5 -1.372 4.0775 View CSV PDB
8.0 -1.2957 4.1606 View CSV PDB
8.5 -1.2111 4.2474 View CSV PDB
9.0 -1.12 4.3348 View CSV PDB