Project name: 16+43

Status: done

Started: 2026-04-28 18:06:47
Chain sequence(s) A: DIRVRRLFCRTQWYLVIDKRGKVKGTQEMKNNYNIMEIRTVACGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELILENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
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)
[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                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3e2e4bf610e147c/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues
Minimal score value
-4.0694
Maximal score value
1.5375
Average score
-0.9051
Total score value
-119.4766
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 -1.1970
2 I A 0.4140
3 R A -0.1220
4 V A 0.9691
5 R A 0.5359
6 R A 0.0000
7 L A 0.0000
8 F A -0.1183
9 C A 0.0000
10 R A -2.2327
11 T A 0.0000
12 Q A -2.3080
13 W A -1.5678
14 Y A 0.0000
15 L A 0.0000
16 V A 0.0000
17 I A 0.0000
18 D A 0.0000
19 K A -3.4415
20 R A -3.1204
21 G A 0.0000
22 K A -2.3724
23 V A -0.7802
24 K A -0.4560
25 G A -1.0083
26 T A -1.5005
27 Q A -2.3746
28 E A -2.9016
29 M A -1.6480
30 K A -2.4418
31 N A -2.2220
32 N A -1.7186
33 Y A -1.4168
34 N A 0.0000
35 I A 0.0464
36 M A 0.0000
37 E A -0.1350
38 I A 0.0000
39 R A -0.6738
40 T A -0.1296
41 V A 1.0052
42 A A 0.6144
43 C A 0.8912
44 G A 0.5897
45 I A 0.4317
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.7974
50 G A 0.0000
51 V A -0.3133
52 E A -2.2799
53 S A 0.0000
54 E A -2.7248
55 F A -2.1688
56 Y A -0.9186
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -1.8723
61 K A -2.5918
62 E A -2.1732
63 G A 0.0000
64 K A -1.9623
65 L A -0.9118
66 Y A -0.2287
67 A A -1.0475
68 K A -1.9470
69 K A -2.5661
70 E A -2.6844
71 C A -1.7313
72 N A -2.1946
73 E A -2.2462
74 D A -1.6951
75 C A 0.0000
76 N A -1.0255
77 F A 0.0000
78 K A -0.7237
79 E A 0.3890
80 L A 0.9573
81 I A 1.5375
82 L A 0.0000
83 E A -2.0709
84 N A -1.9721
85 H A -1.2915
86 Y A -0.4540
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 -1.3575
93 K A -2.2752
94 W A -1.8946
95 T A -2.1383
96 H A -2.4709
97 N A -2.1674
98 G A -1.6953
99 G A -2.5518
100 E A -3.2566
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 -1.4934
107 Q A -2.3400
108 K A -2.0601
109 G A 0.0000
110 I A 0.4488
111 P A -0.0997
112 V A -0.9053
113 R A -2.1957
114 G A 0.0000
115 K A -3.4579
116 K A -3.0960
117 T A 0.0000
118 K A -4.0694
119 K A -3.5631
120 E A -3.5030
121 Q A -3.1173
122 K A -3.0973
123 T A 0.0000
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.3743
128 P A 0.2982
129 M A 0.5775
130 A A 0.5839
131 I A 0.9239
132 T A 0.2209
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 -1.1465 2.2764 View CSV PDB
4.5 -1.2096 2.1939 View CSV PDB
5.0 -1.2871 2.1467 View CSV PDB
5.5 -1.3572 2.1461 View CSV PDB
6.0 -1.3919 2.1518 View CSV PDB
6.5 -1.369 2.1652 View CSV PDB
7.0 -1.2911 2.1842 View CSV PDB
7.5 -1.1802 2.2058 View CSV PDB
8.0 -1.0549 2.2284 View CSV PDB
8.5 -0.924 2.2512 View CSV PDB
9.0 -0.7905 2.2738 View CSV PDB