Project name: a1639bf4b8a00f1

Status: done

Started: 2025-12-30 04:26:33
Chain sequence(s) A: VVLAALLQGVQTQVRLVESGGGLVQTGGSLRLSCVTSGFTFDNYAMNWVRQPPGKGLEWVSAISWTGMHTYAAESMKGRFTISRDNAKKTLYLQMNSLNAEDTAVYYCAKASLYYSDYVLGGVDSWGKGTLVMISS
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1639bf4b8a00f1/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)
Show buried residues
Minimal score value
-2.6066
Maximal score value
3.4054
Average score
-0.2135
Total score value
-29.0298
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 3.0497
2 V A 3.4054
3 L A 3.1311
4 A A 2.1901
5 A A 1.7712
6 L A 2.1341
7 L A 1.8878
8 Q A 0.1564
9 G A 0.2367
10 V A 0.7158
11 Q A -0.9962
12 T A -0.9573
13 Q A -1.6638
14 V A -1.3952
15 R A -1.7651
16 L A 0.0000
17 V A 0.2284
18 E A 0.0000
19 S A -0.3360
20 G A -0.8362
21 G A 0.0339
22 G A 0.6696
23 L A 1.5178
24 V A 0.0000
25 Q A -1.2000
26 T A -1.1586
27 G A -1.3158
28 G A -0.9041
29 S A -1.3312
30 L A -1.1329
31 R A -2.2545
32 L A 0.0000
33 S A -0.2963
34 C A 0.0000
35 V A 0.5795
36 T A 0.0000
37 S A -0.6272
38 G A -1.0379
39 F A -0.4524
40 T A -0.2583
41 F A 0.0000
42 D A -0.8645
43 N A 0.4158
44 Y A 0.6788
45 A A 0.0000
46 M A 0.0000
47 N A 0.0000
48 W A 0.0000
49 V A 0.0000
50 R A 0.0000
51 Q A -0.4606
52 P A 0.0000
53 P A -1.3295
54 G A -1.5851
55 K A -2.1181
56 G A -0.9862
57 L A 0.5067
58 E A -0.0849
59 W A 0.4919
60 V A 0.0000
61 S A 0.0000
62 A A 0.0000
63 I A 0.0000
64 S A 0.0000
65 W A 0.2851
66 T A -0.0724
67 G A -0.2280
68 M A 0.4837
69 H A -0.2039
70 T A -0.0610
71 Y A 0.1293
72 A A -0.7305
73 A A -1.1996
74 E A -2.4486
75 S A -1.6761
76 M A 0.0000
77 K A -2.6066
78 G A -1.8259
79 R A -1.5267
80 F A 0.0000
81 T A -0.9512
82 I A 0.0000
83 S A -0.3893
84 R A -0.9027
85 D A -1.4613
86 N A -1.7902
87 A A -1.4971
88 K A -2.1429
89 K A -1.7513
90 T A 0.0000
91 L A 0.0000
92 Y A -0.4510
93 L A 0.0000
94 Q A -1.5878
95 M A 0.0000
96 N A -1.4539
97 S A -1.2140
98 L A 0.0000
99 N A -1.9542
100 A A -1.4428
101 E A -2.0616
102 D A 0.0000
103 T A -0.2601
104 A A 0.0000
105 V A 0.7361
106 Y A 0.0000
107 Y A 0.3284
108 C A 0.0000
109 A A 0.0000
110 K A 0.0000
111 A A 0.0000
112 S A 0.2032
113 L A 1.5023
114 Y A 2.0926
115 Y A 1.7327
116 S A 1.1677
117 D A 0.0793
118 Y A 1.3644
119 V A 0.0000
120 L A 1.5860
121 G A 0.5621
122 G A 0.0676
123 V A -0.2093
124 D A -1.4350
125 S A -0.7546
126 W A -0.2427
127 G A -0.5621
128 K A -1.5732
129 G A 0.0000
130 T A 0.2101
131 L A 1.3310
132 V A 0.0000
133 M A 0.7415
134 I A -0.2884
135 S A -0.3657
136 S A -0.7640
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 -0.1421 3.7841 View CSV PDB
4.5 -0.176 3.7841 View CSV PDB
5.0 -0.2139 3.7841 View CSV PDB
5.5 -0.2479 3.7841 View CSV PDB
6.0 -0.2699 3.7841 View CSV PDB
6.5 -0.2758 3.7841 View CSV PDB
7.0 -0.2687 3.7841 View CSV PDB
7.5 -0.254 3.7841 View CSV PDB
8.0 -0.2345 3.7841 View CSV PDB
8.5 -0.21 3.7841 View CSV PDB
9.0 -0.18 3.7841 View CSV PDB