Project name: PDBePISA [mutate: FS18A, TT20A]

Status: done

Started: 2025-04-03 03:34:26
Chain sequence(s) A: NEVEQSPQNLTAQEGEFITINCVLRDSSCPLPSASTYWFQTHPGATKKESLSNGGRLIETINIQEKHSSLHITASHPRDSATYHCKAYPGGYCDGIYYYEGAGTRLTV
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 TT20A,FS18A
Energy difference between WT (input) and mutated protein (by FoldX) 0.649117 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                                                       (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c2fa5d67d65418/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.5855
Maximal score value
2.0197
Average score
-0.9361
Total score value
-101.0953
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
2 N A -3.1683
3 E A -3.5855
4 V A 0.0000
5 E A -2.1309
6 Q A -1.4355
7 S A -1.2526
8 P A -1.5319
9 Q A -2.3999
10 N A -2.4596
11 L A -1.0886
12 T A -0.9145
13 A A 0.0000
14 Q A -2.5749
15 E A -3.2766
16 G A -2.3354
17 E A -2.4100
18 S A -1.4017 mutated: FS18A
19 I A 0.0000
20 T A -0.3045 mutated: TT20A
21 I A 0.0000
22 N A -0.6180
23 C A 0.0000
24 V A -1.4207
25 L A 0.0000
26 R A -3.3354
27 D A -3.1993
28 S A -2.3739
29 S A -1.2689
30 C A 0.0000
31 P A -0.7150
32 L A 0.0000
33 P A -0.2782
34 S A -0.0595
35 A A 0.2416
36 S A 0.0000
37 T A 0.0000
38 Y A 0.7259
39 W A 0.0000
40 F A -0.8608
41 Q A -1.6856
42 T A -2.0968
43 H A -2.0633
44 P A -1.2086
45 G A -0.9459
46 A A -1.3793
47 T A -1.6396
48 K A -2.9338
49 K A -2.9529
50 E A -2.7323
51 S A -1.2366
52 L A -0.4580
53 S A -0.8321
54 N A -1.3590
55 G A -1.1712
56 G A -1.0482
57 R A -1.0867
58 L A -0.5163
59 I A -0.1564
60 E A -0.1945
61 T A -0.0328
62 I A -0.1233
63 N A -1.0287
64 I A -0.8354
65 Q A -2.0132
66 E A -2.5940
67 K A -1.6424
68 H A -1.2347
69 S A 0.0000
70 S A 0.0000
71 L A 0.0000
72 H A -0.3441
73 I A 0.0000
74 T A -0.6630
75 A A -1.5409
76 S A 0.0000
77 H A -2.2408
78 P A -1.7678
79 R A -2.3075
80 D A 0.0000
81 S A -1.1497
82 A A 0.0000
83 T A -1.5130
84 Y A 0.0000
85 H A -1.0935
86 C A 0.0000
87 K A -0.4211
88 A A 0.0000
89 Y A 1.0455
90 P A 0.0000
91 G A 0.0626
92 G A 0.3513
93 Y A 1.3357
94 C A 0.0193
95 D A -1.3648
96 G A -0.2334
97 I A 0.9319
98 Y A 2.0197
99 Y A 0.9831
100 Y A -0.8968
101 E A -2.0700
102 G A 0.0000
103 A A -1.2536
104 G A -1.4327
105 T A 0.0000
106 R A -2.7394
107 L A 0.0000
108 T A -1.1002
109 V A -1.0779
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 -0.7382 2.7542 View CSV PDB
4.5 -0.8069 2.6994 View CSV PDB
5.0 -0.8956 2.6414 View CSV PDB
5.5 -0.9873 2.5823 View CSV PDB
6.0 -1.0649 2.5229 View CSV PDB
6.5 -1.1153 2.4637 View CSV PDB
7.0 -1.1356 2.405 View CSV PDB
7.5 -1.1349 2.3483 View CSV PDB
8.0 -1.1235 2.2968 View CSV PDB
8.5 -1.1061 2.256 View CSV PDB
9.0 -1.0836 2.2272 View CSV PDB