Project name: 9afd8a491ccd2bb

Status: done

Started: 2025-03-11 10:05:23
Chain sequence(s) A: QLQLVESGGGLVQAGGSLRLSCAASGNIFSVSAMGWYRQAPGEERELVAGIRSGGITWYADAVKGRFTISRDNAKNTLFLQMNSLKPEDTAMYYCAAVRVITTPQARPDYWGRGTQVTVSS
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9afd8a491ccd2bb/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)
Show buried residues
Minimal score value
-3.9215
Maximal score value
1.3232
Average score
-0.7381
Total score value
-89.3155
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 Q A -1.4459
2 L A -1.5272
3 Q A -1.2088
4 L A 0.0000
5 V A 1.0559
6 E A 0.0000
7 S A -0.5703
8 G A -1.1599
9 G A -0.8352
10 G A -0.1006
11 L A 0.9750
12 V A 0.0000
13 Q A -1.2854
14 A A -1.4506
15 G A -1.3862
16 G A -1.0070
17 S A -1.4684
18 L A -1.1045
19 R A -2.2374
20 L A 0.0000
21 S A -0.3334
22 C A 0.0000
23 A A -0.0374
24 A A -0.6696
25 S A -0.8453
26 G A -1.0842
27 N A -1.1161
28 I A 0.0000
29 F A 0.9455
30 S A 0.2801
31 V A 0.0000
32 S A 0.2137
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 Y A -0.3320
38 R A -1.4656
39 Q A -2.4305
40 A A -2.2195
41 P A -1.5364
42 G A -2.0755
43 E A -3.6242
44 E A -3.9215
45 R A -3.2859
46 E A -2.2649
47 L A -0.1834
48 V A 0.0000
49 A A 0.0000
50 G A 0.0000
51 I A 0.0000
52 R A -0.4870
53 S A -0.2903
54 G A -0.3236
55 G A -0.1403
56 I A 1.3232
57 T A 0.7113
58 W A 0.3604
59 Y A -0.4940
60 A A -1.1088
61 D A -2.3177
62 A A -1.5392
63 V A 0.0000
64 K A -2.4773
65 G A -1.8051
66 R A -1.7392
67 F A 0.0000
68 T A -0.9491
69 I A 0.0000
70 S A -0.3389
71 R A -1.0110
72 D A -1.2691
73 N A -1.0726
74 A A -1.1397
75 K A -2.2551
76 N A -1.5154
77 T A -0.9292
78 L A 0.0000
79 F A -0.5104
80 L A 0.0000
81 Q A -1.5764
82 M A 0.0000
83 N A -2.0726
84 S A -1.3875
85 L A 0.0000
86 K A -2.0652
87 P A -1.7299
88 E A -2.1706
89 D A 0.0000
90 T A -0.9441
91 A A 0.0000
92 M A -0.8344
93 Y A 0.0000
94 Y A -0.3737
95 C A 0.0000
96 A A 0.0000
97 A A 0.0000
98 V A 0.0000
99 R A -0.7754
100 V A 1.0530
101 I A 0.7833
102 T A 0.2604
103 T A -0.3086
104 P A -0.8895
105 Q A -1.6744
106 A A -1.3497
107 R A -2.3495
108 P A 0.0000
109 D A -1.7856
110 Y A -1.1268
111 W A -0.2041
112 G A -0.3631
113 R A -1.4685
114 G A 0.0000
115 T A -0.8477
116 Q A -1.0950
117 V A 0.0000
118 T A -0.3484
119 V A 0.0000
120 S A -0.7858
121 S A -0.8250
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 -0.6123 2.7574 View CSV PDB
4.5 -0.6543 2.7574 View CSV PDB
5.0 -0.7044 2.7574 View CSV PDB
5.5 -0.7538 2.7574 View CSV PDB
6.0 -0.7929 2.7574 View CSV PDB
6.5 -0.8159 2.7574 View CSV PDB
7.0 -0.8231 2.7574 View CSV PDB
7.5 -0.8186 2.7574 View CSV PDB
8.0 -0.8066 2.7574 View CSV PDB
8.5 -0.7889 2.7574 View CSV PDB
9.0 -0.766 2.7574 View CSV PDB