Project name: 63938421515b76d [mutate: FS39A]

Status: done

Started: 2026-02-04 02:42:37
Chain sequence(s) A: SSNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCWAPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFE
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 FS39A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0634976 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                                                       (00:00:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66b96e4b50a3235/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-3.4334
Maximal score value
1.362
Average score
-0.9433
Total score value
-125.456
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
3 S A -0.6379
4 S A -0.9732
5 N A -1.4645
6 L A -0.6956
7 P A -1.0420
8 K A -1.4913
9 T A -2.2113
10 D A -3.3492
11 D A -3.4334
12 E A -2.8314
13 W A 0.0000
14 R A -2.9319
15 A A -2.0553
16 W A -1.6104
17 L A 0.0000
18 R A -3.1451
19 A A -1.7587
20 R A -2.4716
21 N A -2.8586
22 A A -2.4713
23 E A -2.7599
24 P A -1.7188
25 L A -0.7967
26 A A 0.0000
27 F A 0.0000
28 E A -1.8335
29 V A 0.0000
30 T A 0.0000
31 R A -1.8659
32 K A -2.1953
33 A A -1.1774
34 A A -1.1000
35 T A -0.9526
36 E A -1.1471
37 R A -1.9441
38 P A -0.8841
39 S A -0.7383 mutated: FS39A
40 T A -1.1022
41 G A -1.5644
42 K A -2.1215
43 Y A 0.0000
44 E A -0.7863
45 T A -0.6782
46 H A -0.7404
47 W A -0.0840
48 E A -1.6896
49 P A -1.3188
50 G A -1.4208
51 Q A -1.3625
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A 0.0000
57 C A -0.3484
58 D A -0.8304
59 A A -0.2334
60 V A -0.1153
61 L A 0.0000
62 F A 0.0000
63 D A -1.0200
64 A A -0.7749
65 T A -0.4362
66 T A -0.3308
67 K A 0.0000
68 F A -0.5091
69 D A -1.5295
70 A A -1.0134
71 G A -0.5982
72 C A 0.1285
73 W A 0.3333
74 A A -0.4122
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.8347
79 Q A -1.1911
80 A A -1.2358
81 A A -1.3384
82 N A -2.4919
83 E A -3.1066
84 N A -2.5737
85 A A -1.5117
86 I A -1.2295
87 A A -1.2160
88 Q A -1.2262
89 K A -1.2232
90 V A 0.6569
91 D A -0.3979
92 R A -1.2106
93 S A -0.9746
94 H A -1.2489
95 G A -0.7305
96 M A 0.4524
97 V A 1.3620
98 R A 0.4115
99 V A 0.0809
100 E A -0.4858
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -0.8790
105 Q A -1.1846
106 C A 0.0000
107 G A -0.6058
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.2683
113 V A 0.0000
114 F A -1.0922
115 E A -2.4374
116 D A -2.7824
117 G A -1.8507
118 P A -1.6771
119 E A -2.1726
120 P A -1.4299
121 T A -1.3715
122 G A -1.8437
123 L A -1.3673
124 R A -0.9658
125 Y A 0.0000
126 C A 0.2961
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A -1.0151
131 S A 0.0000
132 L A 0.0000
133 N A -0.9569
134 F A -1.3567
135 E A -2.1266
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 -0.415 3.3427 View CSV PDB
4.5 -0.5119 3.2556 View CSV PDB
5.0 -0.6287 3.1827 View CSV PDB
5.5 -0.7477 3.1048 View CSV PDB
6.0 -0.8513 3.0271 View CSV PDB
6.5 -0.926 2.9533 View CSV PDB
7.0 -0.9705 2.8861 View CSV PDB
7.5 -0.9954 2.8253 View CSV PDB
8.0 -1.0093 2.7702 View CSV PDB
8.5 -1.0136 2.7233 View CSV PDB
9.0 -1.006 2.69 View CSV PDB