Project name: 86674f4182b563b

Status: done

Started: 2026-01-03 09:13:51
Chain sequence(s) A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86674f4182b563b/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-4.094
Maximal score value
1.6994
Average score
-0.9227
Total score value
-119.9537
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 -1.0800
2 V A 0.2893
3 F A 0.0000
4 E A -2.0476
5 R A -1.9454
6 C A -1.4548
7 E A -1.8693
8 L A 0.0000
9 A A 0.0000
10 R A -2.1103
11 T A -1.6132
12 L A 0.0000
13 K A -2.6111
14 R A -2.6482
15 L A -1.3840
16 G A -1.5592
17 M A 0.0000
18 D A -2.4595
19 G A -1.8977
20 Y A -1.7502
21 R A -2.6087
22 G A -1.6933
23 I A 0.0000
24 S A -1.4122
25 L A 0.0000
26 A A 0.0000
27 N A -1.1832
28 W A 0.0000
29 M A 0.0000
30 C A 0.0000
31 L A 0.0000
32 A A 0.0000
33 K A -0.8850
34 W A -0.3843
35 E A -0.3446
36 S A -0.7087
37 G A -0.5889
38 Y A 0.0000
39 N A -0.9192
40 T A 0.0000
41 R A -2.0363
42 A A -1.2269
43 T A -0.9915
44 N A -0.8760
45 Y A -0.2293
46 N A -1.2826
47 A A -1.2183
48 G A -1.6108
49 D A -2.5654
50 R A -2.9017
51 S A 0.0000
52 T A 0.0000
53 D A -0.6068
54 Y A 0.0000
55 G A 0.0000
56 I A 0.0000
57 F A 0.0000
58 Q A 0.0000
59 I A 0.0000
60 N A -0.2410
61 S A 0.0000
62 R A -0.2894
63 Y A 1.5692
64 W A 0.5306
65 C A 0.0000
66 N A -1.1807
67 D A -1.6492
68 G A -1.7888
69 K A -2.6031
70 T A 0.0000
71 P A -1.3997
72 G A -0.5816
73 A A 0.2391
74 V A 1.6994
75 N A 0.3311
76 A A 0.3676
77 C A -0.2563
78 H A -0.8342
79 L A -0.7293
80 S A -0.8405
81 C A 0.0000
82 S A -0.6276
83 A A -0.7297
84 L A 0.0000
85 L A -1.3612
86 Q A -2.1083
87 D A -2.3897
88 N A -2.2387
89 I A 0.0000
90 A A -0.8111
91 D A -0.9102
92 A A 0.0000
93 V A 0.0000
94 A A -0.3379
95 C A 0.0000
96 A A 0.0000
97 K A -1.2804
98 R A -1.2068
99 V A 0.0000
100 V A 0.0000
101 R A -2.6314
102 D A -1.9544
103 P A -1.5573
104 Q A -1.8833
105 G A -1.9865
106 I A 0.0000
107 R A -1.2907
108 A A -0.5283
109 W A 0.0000
110 V A 0.6844
111 A A -0.3720
112 W A 0.0000
113 R A -1.9499
114 N A -2.2384
115 R A -2.3187
116 C A 0.0000
117 Q A -2.6571
118 N A -3.1434
119 R A -4.0940
120 D A -3.7435
121 V A -3.0100
122 R A -3.3884
123 Q A -2.7946
124 Y A 0.0000
125 V A -1.3876
126 Q A -2.1030
127 G A -1.1322
128 C A 0.0000
129 G A -0.3981
130 V A -0.0020
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 -1.0929 1.8425 View CSV PDB
4.5 -1.1404 1.8425 View CSV PDB
5.0 -1.1905 1.8425 View CSV PDB
5.5 -1.2383 1.8425 View CSV PDB
6.0 -1.2777 1.8425 View CSV PDB
6.5 -1.3051 1.8732 View CSV PDB
7.0 -1.3225 1.9082 View CSV PDB
7.5 -1.3337 1.9327 View CSV PDB
8.0 -1.3387 1.9443 View CSV PDB
8.5 -1.3348 1.9484 View CSV PDB
9.0 -1.322 1.949 View CSV PDB