Project name: 43V>C

Status: done

Started: 2026-04-28 18:07:14
Chain sequence(s) A: DIRVRRLFCRTQWYLRIDKRGKVKGTQEMKNNYNIMEIRTVACGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELILENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/574b6182d13aa2d/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)
Show buried residues
Minimal score value
-3.9173
Maximal score value
1.5076
Average score
-0.9749
Total score value
-128.6847
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 D A -1.2050
2 I A 0.3842
3 R A -0.1380
4 V A 0.9324
5 R A 0.5208
6 R A 0.0000
7 L A 0.0000
8 F A -0.1262
9 C A 0.0000
10 R A -2.2304
11 T A 0.0000
12 Q A -2.3048
13 W A -1.7201
14 Y A 0.0000
15 L A 0.0000
16 R A -1.2126
17 I A 0.0000
18 D A 0.0000
19 K A -3.4649
20 R A -3.1165
21 G A -2.6435
22 K A -2.5143
23 V A 0.0000
24 K A -1.2311
25 G A 0.0000
26 T A 0.0000
27 Q A -2.3842
28 E A -2.8670
29 M A -1.5946
30 K A -2.3379
31 N A -2.0560
32 N A -1.4401
33 Y A -1.3720
34 N A 0.0000
35 I A 0.0204
36 M A 0.0000
37 E A -0.1953
38 I A 0.0000
39 R A -0.6584
40 T A -0.1075
41 V A 1.0200
42 A A 0.6359
43 C A 0.9083
44 G A 0.5732
45 I A 0.4408
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.8502
50 G A 0.0000
51 V A -0.4493
52 E A -2.2811
53 S A 0.0000
54 E A -2.8033
55 F A -2.2528
56 Y A -1.0220
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.4879
61 K A -3.3165
62 E A -3.6014
63 G A 0.0000
64 K A -2.6678
65 L A 0.0000
66 Y A -0.5439
67 A A -1.1949
68 K A -2.0144
69 K A -2.6564
70 E A -2.7501
71 C A -1.9204
72 N A -2.5782
73 E A -2.7657
74 D A -1.9879
75 C A 0.0000
76 N A -1.1810
77 F A 0.0000
78 K A -0.5849
79 E A 0.3523
80 L A 0.8226
81 I A 1.5076
82 L A -0.5869
83 E A -2.0060
84 N A -1.9011
85 H A -1.2529
86 Y A -0.4264
87 N A 0.0000
88 T A 0.0000
89 Y A 0.0000
90 A A 0.0000
91 S A 0.0000
92 A A -1.2892
93 K A -2.2011
94 W A -2.1370
95 T A -2.2748
96 H A -2.7817
97 N A -2.2094
98 G A -1.6858
99 G A -2.4528
100 E A -2.9275
101 M A 0.0000
102 F A 0.0000
103 V A 0.0000
104 A A 0.0000
105 L A 0.0000
106 N A -1.7514
107 Q A -2.4573
108 K A -2.3000
109 G A 0.0000
110 I A -0.3233
111 P A -0.6287
112 V A -1.1867
113 R A -2.6497
114 G A 0.0000
115 K A -3.8433
116 K A -3.1342
117 T A 0.0000
118 K A -3.9173
119 K A -3.2932
120 E A -3.3810
121 Q A -3.0675
122 K A -3.0488
123 T A 0.0000
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.3940
128 P A 0.3291
129 M A 0.6347
130 A A 0.6124
131 I A 0.9390
132 T A 0.2331
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 -1.1924 2.2464 View CSV PDB
4.5 -1.2609 2.1939 View CSV PDB
5.0 -1.3451 2.1896 View CSV PDB
5.5 -1.4207 2.1874 View CSV PDB
6.0 -1.4586 2.19 View CSV PDB
6.5 -1.4377 2.1987 View CSV PDB
7.0 -1.3621 2.212 View CSV PDB
7.5 -1.2543 2.2274 View CSV PDB
8.0 -1.133 2.2437 View CSV PDB
8.5 -1.0065 2.2602 View CSV PDB
9.0 -0.8781 2.2765 View CSV PDB