Project name: HEWL

Status: done

Started: 2026-02-12 16:04:30
Chain sequence(s) A: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72e76cef162af15/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)
Show buried residues
Minimal score value
-3.5618
Maximal score value
0.1901
Average score
-1.0841
Total score value
-139.8467
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 K A -1.1231
2 V A 0.1536
3 F A -0.6839
4 G A -1.5586
5 R A -2.4119
6 C A -1.9515
7 E A -2.4086
8 L A 0.0000
9 A A 0.0000
10 A A -1.5768
11 A A -1.3704
12 M A 0.0000
13 K A -2.2521
14 R A -2.4975
15 H A -1.8344
16 G A -2.0783
17 L A 0.0000
18 D A -2.1555
19 N A -1.7997
20 Y A -1.5303
21 R A -2.4715
22 G A -1.5632
23 Y A -0.2337
24 S A -1.1102
25 L A 0.0000
26 G A 0.0000
27 N A 0.0000
28 W A 0.0000
29 V A 0.0000
30 C A 0.0000
31 A A 0.0000
32 A A 0.0000
33 K A -0.6594
34 F A 0.0566
35 E A -0.2439
36 S A -0.6797
37 N A -1.0438
38 F A 0.0000
39 N A -0.6183
40 T A 0.0000
41 Q A -1.0240
42 A A -0.9887
43 T A -1.5152
44 N A -2.3717
45 R A -3.3675
46 N A -3.1562
47 T A -2.0540
48 D A -2.6507
49 G A -2.0872
50 S A -1.9457
51 T A 0.0000
52 D A -1.6077
53 Y A 0.0000
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 Q A -0.6448
58 I A 0.0000
59 N A -0.9184
60 S A 0.0000
61 R A -1.8452
62 W A -0.5356
63 W A 0.0000
64 C A 0.0000
65 N A -2.6092
66 D A -2.2064
67 G A -2.1381
68 R A -2.6095
69 T A -1.7844
70 P A -1.6182
71 G A -1.6465
72 S A -2.1671
73 R A -2.0857
74 N A -1.5175
75 L A 0.1901
76 C A -0.6089
77 N A -1.4703
78 I A 0.0000
79 P A -0.9071
80 C A 0.0000
81 S A -0.6227
82 A A -0.3575
83 L A 0.0000
84 L A -0.6968
85 S A -0.8708
86 S A -0.8796
87 D A -0.9945
88 I A 0.0000
89 T A -0.5693
90 A A 0.0000
91 S A 0.0000
92 V A 0.0000
93 N A -1.0948
94 C A 0.0000
95 A A 0.0000
96 K A -1.9943
97 K A -2.5385
98 I A 0.0000
99 V A 0.0000
100 S A -2.2216
101 D A -2.8678
102 G A -2.1716
103 N A -1.6985
104 G A -1.1846
105 M A 0.0000
106 N A -1.7064
107 A A -0.5571
108 W A 0.0000
109 V A 0.1773
110 A A -0.7528
111 W A 0.0000
112 R A -3.2356
113 N A -3.1374
114 R A -3.0458
115 C A 0.0000
116 K A -3.5618
117 G A -2.3356
118 T A -1.6921
119 D A -1.8494
120 V A -1.1878
121 Q A -1.6758
122 A A -1.3366
123 W A -0.8331
124 I A -1.1812
125 R A -2.1865
126 G A -1.3861
127 C A 0.0000
128 R A -1.8153
129 L A -0.2472
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 -1.2238 1.2071 View CSV PDB
4.5 -1.2637 1.1939 View CSV PDB
5.0 -1.3052 1.1807 View CSV PDB
5.5 -1.3424 1.1676 View CSV PDB
6.0 -1.3687 1.1547 View CSV PDB
6.5 -1.3805 1.1425 View CSV PDB
7.0 -1.38 1.1322 View CSV PDB
7.5 -1.3705 1.1252 View CSV PDB
8.0 -1.3525 1.1217 View CSV PDB
8.5 -1.3264 1.1203 View CSV PDB
9.0 -1.2939 1.1198 View CSV PDB