Project name: Betv1hidrof

Status: done

Started: 2026-08-06 22:45:56
Chain sequence(s) A: YVKDRVDEVDHTNFKYNYSVIEGGPVGDTLEKISNEIKIVATPDGGCVLKISNKYHT
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
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dbaf56d16623b26/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-2.7138
Maximal score value
2.5287
Average score
-0.5253
Total score value
-29.9433
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
66 Y A 1.4705
67 V A 1.0413
68 K A -1.2712
69 D A -2.4178
70 R A -2.7138
71 V A -0.7291
72 D A -2.2315
73 E A -2.1312
74 V A -0.1666
75 D A -0.7540
76 H A -0.8924
77 T A -0.6748
78 N A -0.6771
79 F A 1.1075
80 K A -0.3286
81 Y A 0.1232
82 N A -1.0882
83 Y A -1.0992
84 S A 0.0000
85 V A 0.0000
86 I A -1.4086
87 E A -1.5190
88 G A -0.3580
89 G A -0.4514
90 P A -1.3881
91 V A 0.0000
92 G A -2.2401
93 D A -2.6699
94 T A -1.6219
95 L A -1.6178
96 E A -2.4743
97 K A -1.7724
98 I A 0.0000
99 S A -1.3796
100 N A 0.0000
101 E A -0.8307
102 I A 0.8739
103 K A 0.6423
104 I A 1.8985
105 V A 1.6781
106 A A 0.9840
107 T A -0.1717
108 P A -1.2275
109 D A -2.1230
110 G A -1.4043
111 G A -0.4053
112 C A 1.3200
113 V A 2.4693
114 L A 2.5287
115 K A 0.9330
116 I A 1.5604
117 S A -0.5130
118 N A -1.4791
119 K A -1.9674
120 Y A -0.4182
121 H A -0.9796
122 T A -0.9776
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0435 3.1395 View CSV PDB
4.5 -0.063 3.0761 View CSV PDB
5.0 -0.2034 3.0129 View CSV PDB
5.5 -0.3512 2.9527 View CSV PDB
6.0 -0.4771 2.9062 View CSV PDB
6.5 -0.559 2.9661 View CSV PDB
7.0 -0.5933 3.0499 View CSV PDB
7.5 -0.5949 3.2407 View CSV PDB
8.0 -0.5777 3.4569 View CSV PDB
8.5 -0.5476 3.6771 View CSV PDB
9.0 -0.5058 3.8971 View CSV PDB