Project name: 5cea8ed27f9e176

Status: done

Started: 2025-12-30 05:13:49
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLAQAGGSLRLSCEASGRPKSIDIFGWFRQPPGKEREFVARITWSGTYTYYADSVKGRFIISRDAPKNPVYLQMNNLKPEDTAVYYCAAMALRPGVVDTNRGIREGEYDYWGHGTQVTVSS
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                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5cea8ed27f9e176/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:17)
Show buried residues
Minimal score value
-3.404
Maximal score value
3.4054
Average score
-0.6334
Total score value
-89.9387
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 V A 3.0517
2 V A 3.4054
3 L A 3.1259
4 A A 2.1895
5 A A 1.7745
6 L A 2.1386
7 L A 1.9431
8 Q A 0.2170
9 G A 0.3615
10 V A 0.8361
11 Q A -1.1566
12 A A -1.2192
13 Q A -1.8080
14 V A -1.7421
15 Q A -1.3609
16 L A 0.0000
17 V A 0.0782
18 E A 0.0000
19 S A -0.7713
20 G A -1.0323
21 G A -0.8580
22 G A -0.1445
23 L A 0.9117
24 A A 0.0000
25 Q A -1.4739
26 A A -1.7294
27 G A -1.7978
28 G A -1.2364
29 S A -1.2885
30 L A -1.1021
31 R A -1.9366
32 L A 0.0000
33 S A -0.8073
34 C A 0.0000
35 E A -1.5151
36 A A -1.1946
37 S A -1.3666
38 G A -1.8996
39 R A -2.8766
40 P A -2.0764
41 K A -2.2363
42 S A -1.2300
43 I A 0.0000
44 D A -0.3377
45 I A 0.0000
46 F A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.0207
52 P A 0.0000
53 P A -1.5933
54 G A -1.9328
55 K A -3.2754
56 E A -3.4040
57 R A -2.4700
58 E A -2.0015
59 F A -0.7336
60 V A 0.0000
61 A A 0.0000
62 R A 0.0000
63 I A 0.0000
64 T A 0.1851
65 W A -0.0843
66 S A -0.4776
67 G A -0.3590
68 T A 0.2768
69 Y A 1.1684
70 T A 0.7532
71 Y A -0.1444
72 Y A -0.5800
73 A A -1.2453
74 D A -2.4184
75 S A -1.7236
76 V A 0.0000
77 K A -2.3916
78 G A -1.6435
79 R A -1.4753
80 F A 0.0000
81 I A 0.3885
82 I A 0.0000
83 S A -0.2263
84 R A -1.4004
85 D A -2.2939
86 A A -1.6646
87 P A -1.5077
88 K A -2.4012
89 N A -1.9099
90 P A -1.3148
91 V A 0.0000
92 Y A -0.6548
93 L A 0.0000
94 Q A -0.7196
95 M A 0.0000
96 N A -1.5077
97 N A -2.1922
98 L A 0.0000
99 K A -2.5090
100 P A -1.8646
101 E A -2.3182
102 D A 0.0000
103 T A -0.9678
104 A A 0.0000
105 V A -0.5572
106 Y A 0.0000
107 Y A -0.1798
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 M A 0.0000
112 A A -0.4664
113 L A 0.4245
114 R A -0.3772
115 P A -0.2764
116 G A -0.1177
117 V A 0.3952
118 V A 0.9247
119 D A -0.4798
120 T A -1.0050
121 N A -1.9416
122 R A -2.6277
123 G A -1.7526
124 I A 0.0000
125 R A -2.5534
126 E A -2.0427
127 G A -1.5715
128 E A 0.0000
129 Y A 0.0000
130 D A -1.3163
131 Y A -0.5652
132 W A -0.0829
133 G A -0.3191
134 H A -0.7530
135 G A 0.0000
136 T A -0.7326
137 Q A -1.0697
138 V A 0.0000
139 T A -0.3682
140 V A 0.0000
141 S A -0.8325
142 S A -0.8750
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 -0.492 3.7805 View CSV PDB
4.5 -0.5383 3.7805 View CSV PDB
5.0 -0.5932 3.7805 View CSV PDB
5.5 -0.6467 3.7805 View CSV PDB
6.0 -0.6876 3.7805 View CSV PDB
6.5 -0.7077 3.7805 View CSV PDB
7.0 -0.708 3.7805 View CSV PDB
7.5 -0.6968 3.7805 View CSV PDB
8.0 -0.6796 3.7805 View CSV PDB
8.5 -0.6573 3.7805 View CSV PDB
9.0 -0.6283 3.7805 View CSV PDB