Project name: fd2f15f169d78ec

Status: done

Started: 2025-10-25 21:09:34
Chain sequence(s) A: ELTQTPPSLSVTPGQPASISCRSSQSLLHSDGRTYFHWYLQKPGQPPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQSMQYRTFGQGTKVEIK
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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd2f15f169d78ec/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-3.1658
Maximal score value
0.2774
Average score
-0.8827
Total score value
-96.2154
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 E A -2.3505
2 L A 0.0000
3 T A -1.5063
4 Q A 0.0000
5 T A -0.6693
6 P A -0.4964
7 P A -0.7209
8 S A -0.6685
9 L A -0.5274
10 S A -0.9501
11 V A 0.0000
12 T A -1.4277
13 P A -1.7386
14 G A -1.8209
15 Q A -1.9803
16 P A -1.8952
17 A A 0.0000
18 S A -0.6234
19 I A 0.0000
20 S A -1.1612
21 C A 0.0000
22 R A -3.0972
23 S A 0.0000
24 S A -1.9719
25 Q A -1.9470
26 S A -0.9327
27 L A 0.0000
28 L A 0.2366
29 H A -0.9808
30 S A -1.1812
31 D A -2.0359
32 G A -1.7454
33 R A -2.2214
34 T A -0.8563
35 Y A -0.4854
36 F A 0.0000
37 H A -0.0376
38 W A 0.0000
39 Y A 0.1736
40 L A -0.3885
41 Q A -1.1145
42 K A -1.5999
43 P A -1.1083
44 G A -1.4251
45 Q A -2.0144
46 P A -1.4181
47 P A -1.0652
48 Q A -0.9184
49 L A 0.0025
50 L A 0.0000
51 I A 0.0000
52 Y A -0.1927
53 E A -1.1784
54 V A -0.8207
55 S A -0.8756
56 N A -1.2940
57 R A -1.5101
58 F A 0.0745
59 S A -0.2688
60 G A -0.6571
61 V A -0.6733
62 P A -1.1557
63 D A -2.4080
64 R A -2.0839
65 F A 0.0000
66 S A -1.3045
67 G A 0.0000
68 S A -0.8896
69 G A -1.2353
70 S A -0.8933
71 G A -0.9710
72 T A -1.8368
73 D A -2.8844
74 F A 0.0000
75 T A -1.1172
76 L A 0.0000
77 K A -1.4519
78 I A 0.0000
79 S A -2.1795
80 R A -3.1658
81 V A 0.0000
82 E A -2.8778
83 A A -1.6137
84 E A -2.3157
85 D A 0.0000
86 V A -0.9349
87 G A 0.0000
88 V A -0.3559
89 Y A 0.0000
90 Y A 0.1664
91 C A 0.0000
92 M A 0.0000
93 Q A 0.0000
94 S A -0.5441
95 M A -0.4448
96 Q A -0.9196
97 Y A -0.2457
98 R A -1.3686
99 T A -0.6508
100 F A 0.2774
101 G A 0.0000
102 Q A -1.1937
103 G A 0.0000
104 T A 0.0000
105 K A -1.0785
106 V A 0.0000
107 E A -1.5478
108 I A -1.1880
109 K A -1.7373
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 -0.7515 1.8182 View CSV PDB
4.5 -0.8104 1.8197 View CSV PDB
5.0 -0.8808 1.8238 View CSV PDB
5.5 -0.9517 1.8337 View CSV PDB
6.0 -1.0117 1.8518 View CSV PDB
6.5 -1.0528 1.8764 View CSV PDB
7.0 -1.0735 1.9042 View CSV PDB
7.5 -1.079 1.9334 View CSV PDB
8.0 -1.0749 1.9629 View CSV PDB
8.5 -1.063 1.9922 View CSV PDB
9.0 -1.0436 2.0208 View CSV PDB