Project name: f573af32399aae8

Status: done

Started: 2026-01-03 09:31:49
Chain sequence(s) A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
input PDB
Selected Chain(s) A
Distance of aggregation 5 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/f573af32399aae8/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)
Show buried residues
Minimal score value
-2.4067
Maximal score value
1.8698
Average score
-0.3788
Total score value
-49.24
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 -0.2235
2 V A 1.6198
3 F A 0.0000
4 E A -1.9569
5 R A -1.0529
6 C A -0.1130
7 E A -0.5262
8 L A 0.0000
9 A A 0.0000
10 R A -1.3106
11 T A -0.2311
12 L A 0.0000
13 K A -1.4578
14 R A -1.9617
15 L A -0.0266
16 G A -0.3095
17 M A 0.0000
18 D A -1.4508
19 G A -0.7056
20 Y A -0.1534
21 R A -1.8827
22 G A -0.8579
23 I A 0.0000
24 S A -0.1480
25 L A 0.0000
26 A A 0.0000
27 N A -0.2293
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 -0.5538
34 W A 0.3585
35 E A -0.2325
36 S A -0.1425
37 G A -0.3940
38 Y A 0.0000
39 N A -0.1233
40 T A 0.0000
41 R A -1.7979
42 A A -0.3353
43 T A -0.2886
44 N A -1.0428
45 Y A 1.0012
46 N A -0.1965
47 A A -0.1096
48 G A -0.7070
49 D A -1.8064
50 R A -2.0964
51 S A 0.0000
52 T A 0.0000
53 D A -0.2722
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 -0.2371
61 S A 0.0000
62 R A 0.0181
63 Y A 1.4301
64 W A 0.3337
65 C A 0.0000
66 N A -0.8671
67 D A -0.6133
68 G A -0.8458
69 K A -1.7852
70 T A 0.0000
71 P A -0.3038
72 G A -0.5023
73 A A 0.2274
74 V A 1.8698
75 N A 0.0694
76 A A -0.0045
77 C A -0.0790
78 H A -0.9276
79 L A 0.0195
80 S A -0.2251
81 C A 0.0000
82 S A -0.2115
83 A A -0.0308
84 L A 0.0000
85 L A 0.0992
86 Q A -0.8162
87 D A -1.6201
88 N A -1.5025
89 I A 0.0000
90 A A -0.0930
91 D A -0.6607
92 A A 0.0000
93 V A 0.0000
94 A A -0.0123
95 C A 0.0000
96 A A 0.0000
97 K A -0.3546
98 R A -0.5367
99 V A 0.0000
100 V A 0.0000
101 R A -1.6096
102 D A -0.9905
103 P A -0.5536
104 Q A -1.0361
105 G A -0.2437
106 I A 0.0000
107 R A -0.9832
108 A A -0.1530
109 W A 0.0000
110 V A 1.7747
111 A A 0.3311
112 W A 0.0000
113 R A -1.0840
114 N A -1.6317
115 R A -1.3701
116 C A 0.0000
117 Q A -0.6735
118 N A -1.6751
119 R A -2.4067
120 D A -2.0980
121 V A -0.4774
122 R A -2.0371
123 Q A -1.5439
124 Y A 0.0000
125 V A 0.0448
126 Q A -1.2356
127 G A -0.6885
128 C A 0.0000
129 G A -0.2337
130 V A 1.2132
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 -0.4561 1.6972 View CSV PDB
4.5 -0.4767 1.6972 View CSV PDB
5.0 -0.4987 1.6972 View CSV PDB
5.5 -0.5197 1.6972 View CSV PDB
6.0 -0.5371 1.6972 View CSV PDB
6.5 -0.5495 1.6972 View CSV PDB
7.0 -0.5574 1.6972 View CSV PDB
7.5 -0.5626 1.6972 View CSV PDB
8.0 -0.565 1.6972 View CSV PDB
8.5 -0.5635 1.6971 View CSV PDB
9.0 -0.5581 1.6969 View CSV PDB