Project name: aafa09155207e67

Status: done

Started: 2025-12-30 04:51:12
Chain sequence(s) A: VVLAALLQGVHTQAQVLESGGGLVSPGGSLRLSCVASESIFSGNPMAWYRQTPGKQREAVATVDTDGTTTYIDSVKGRFAISREDAQNSVYLQMNNLKPEDTGTYYCYRATLTAFITDWGRGTQVTVSS
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aafa09155207e67/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-2.9561
Maximal score value
3.4037
Average score
-0.5826
Total score value
-75.1524
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 3.0402
2 V A 3.4037
3 L A 3.1071
4 A A 2.1339
5 A A 1.7395
6 L A 2.1258
7 L A 1.8620
8 Q A 0.1422
9 G A 0.2092
10 V A 0.7991
11 H A -0.7950
12 T A -1.0188
13 Q A -1.5470
14 A A -1.7716
15 Q A -1.3927
16 V A -0.1555
17 L A 1.3702
18 E A 0.0000
19 S A -0.5140
20 G A -1.1223
21 G A -0.8411
22 G A -0.0320
23 L A 1.2341
24 V A 0.4450
25 S A -0.4768
26 P A -1.2886
27 G A -1.6053
28 G A -0.9311
29 S A -1.3433
30 L A -1.0222
31 R A -2.0995
32 L A 0.0000
33 S A -0.1694
34 C A 0.0000
35 V A 0.8469
36 A A 0.0000
37 S A -1.2245
38 E A -2.5011
39 S A -1.5649
40 I A 0.0000
41 F A 0.0000
42 S A -1.6898
43 G A -1.5949
44 N A -1.2655
45 P A -1.3325
46 M A 0.0000
47 A A 0.0000
48 W A 0.0000
49 Y A 0.0000
50 R A 0.0000
51 Q A -1.7464
52 T A -1.6986
53 P A -1.3256
54 G A -1.7585
55 K A -2.9201
56 Q A -2.7130
57 R A -2.1047
58 E A -1.7134
59 A A -0.4277
60 V A 0.0000
61 A A 0.0000
62 T A -0.3351
63 V A 0.0000
64 D A -1.9585
65 T A -2.0058
66 D A -2.4007
67 G A -1.7862
68 T A -1.1776
69 T A -0.6534
70 T A -0.4492
71 Y A -0.5552
72 I A -0.8327
73 D A -2.1830
74 S A -1.6157
75 V A 0.0000
76 K A -2.4525
77 G A -1.8464
78 R A -1.6088
79 F A 0.0000
80 A A -0.7615
81 I A 0.0000
82 S A -0.7876
83 R A -1.6768
84 E A -1.9732
85 D A -2.9561
86 A A -1.6936
87 Q A -2.1391
88 N A -1.9480
89 S A 0.0000
90 V A 0.0000
91 Y A -0.4499
92 L A 0.0000
93 Q A -1.2199
94 M A 0.0000
95 N A -1.8851
96 N A -2.1739
97 L A 0.0000
98 K A -2.2844
99 P A -1.7581
100 E A -2.3206
101 D A 0.0000
102 T A -1.0029
103 G A 0.0000
104 T A -0.9664
105 Y A 0.0000
106 Y A -0.3825
107 C A 0.0000
108 Y A 0.0000
109 R A -0.8286
110 A A -0.2367
111 T A 0.7748
112 L A 1.7256
113 T A 1.4044
114 A A 0.9906
115 F A 2.0246
116 I A 0.7090
117 T A -0.2424
118 D A -1.7568
119 W A -0.8979
120 G A -1.0370
121 R A -1.9380
122 G A 0.0000
123 T A 0.0000
124 Q A -1.3899
125 V A 0.0000
126 T A -0.2490
127 V A 0.0000
128 S A -0.4569
129 S A -0.2593
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 -0.2586 5.049 View CSV PDB
4.5 -0.3201 5.0057 View CSV PDB
5.0 -0.3898 4.9555 View CSV PDB
5.5 -0.4586 4.9026 View CSV PDB
6.0 -0.518 4.8488 View CSV PDB
6.5 -0.5622 4.7948 View CSV PDB
7.0 -0.5912 4.7409 View CSV PDB
7.5 -0.6091 4.6877 View CSV PDB
8.0 -0.6175 4.6364 View CSV PDB
8.5 -0.6154 4.5906 View CSV PDB
9.0 -0.6028 4.5561 View CSV PDB