Project name: 2f5ce256ca2a14d

Status: done

Started: 2025-12-30 05:31:37
Chain sequence(s) A: VVLAALLQGIQAQVQLVESGGGLVQSGGSLRLSCTASPSSYGFSIMAWYRQGSGTQHELVASITRGGTTNYRDSVKGRFTISRDNGKSTNTVYLQMDNLRPEDTGVYLCNVQTPFGTSHWGQGTQVSVSL
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2f5ce256ca2a14d/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)
Show buried residues
Minimal score value
-3.0717
Maximal score value
3.4077
Average score
-0.5532
Total score value
-71.9202
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 3.0501
2 V A 3.4077
3 L A 3.1300
4 A A 2.1996
5 A A 1.7833
6 L A 2.1324
7 L A 1.9339
8 Q A 0.2406
9 G A 0.3720
10 I A 0.9814
11 Q A -0.8249
12 A A -0.7465
13 Q A -1.4682
14 V A 0.0000
15 Q A -0.9024
16 L A 0.0898
17 V A 1.0436
18 E A 0.0560
19 S A -0.5441
20 G A -1.1385
21 G A -0.8437
22 G A -0.1247
23 L A 0.9214
24 V A 0.0000
25 Q A -1.0188
26 S A -1.2738
27 G A -1.6964
28 G A -1.3607
29 S A -1.6238
30 L A -1.2040
31 R A -2.1216
32 L A 0.0000
33 S A -0.4387
34 C A 0.0000
35 T A 0.0295
36 A A 0.0000
37 S A -0.4657
38 P A -0.9402
39 S A -0.9147
40 S A -0.5136
41 Y A 0.0331
42 G A -0.5920
43 F A 0.0000
44 S A -0.4295
45 I A -0.2889
46 M A 0.0000
47 A A 0.0000
48 W A 0.0000
49 Y A -0.4203
50 R A -1.0704
51 Q A -1.3867
52 G A -1.2292
53 S A -0.6452
54 G A -0.9861
55 T A -1.2295
56 Q A -2.0213
57 H A -1.8129
58 E A -1.6091
59 L A -0.6307
60 V A 0.0000
61 A A 0.0000
62 S A -0.3605
63 I A 0.0000
64 T A -1.2494
65 R A -2.5356
66 G A -1.5270
67 G A -1.5490
68 T A -0.9817
69 T A -0.9779
70 N A -1.7601
71 Y A -1.6737
72 R A -2.1391
73 D A -2.9047
74 S A -1.9925
75 V A 0.0000
76 K A -2.8979
77 G A -1.8700
78 R A -1.6501
79 F A 0.0000
80 T A -0.9929
81 I A 0.0000
82 S A -0.6685
83 R A -1.7792
84 D A -3.0291
85 N A -3.0717
86 G A -2.3950
87 K A -2.4829
88 S A -1.3903
89 T A -1.4011
90 N A 0.0000
91 T A -0.8556
92 V A 0.0000
93 Y A -0.7306
94 L A 0.0000
95 Q A -1.2429
96 M A 0.0000
97 D A -2.0861
98 N A -2.3905
99 L A 0.0000
100 R A -2.3180
101 P A -1.5123
102 E A -2.3198
103 D A 0.0000
104 T A -1.0191
105 G A -0.7970
106 V A -0.5384
107 Y A 0.0000
108 L A 0.0000
109 C A 0.0000
110 N A 0.0000
111 V A 0.0000
112 Q A -0.0159
113 T A 0.0000
114 P A 0.5573
115 F A 1.5547
116 G A 0.3349
117 T A 0.0546
118 S A -0.0642
119 H A -0.2418
120 W A 0.2962
121 G A -0.1519
122 Q A -0.7453
123 G A 0.0000
124 T A -0.8082
125 Q A -1.0753
126 V A 0.0000
127 S A -0.4357
128 V A 0.0000
129 S A 0.1686
130 L A 0.8544
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 -0.3971 4.9023 View CSV PDB
4.5 -0.4285 4.9023 View CSV PDB
5.0 -0.4639 4.9023 View CSV PDB
5.5 -0.498 4.9023 View CSV PDB
6.0 -0.5257 4.9023 View CSV PDB
6.5 -0.5425 4.9023 View CSV PDB
7.0 -0.5496 4.9023 View CSV PDB
7.5 -0.5519 4.9023 View CSV PDB
8.0 -0.5512 4.9023 View CSV PDB
8.5 -0.5466 4.9023 View CSV PDB
9.0 -0.5369 4.9023 View CSV PDB