Project name: 9a0f289cf87be3f

Status: done

Started: 2025-10-26 00:02:59
Chain sequence(s) A: ELTQSPSSLSASVGDRVTITCRASQSISTSLNWFQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLLPTDFATYFCLQTYSTPWTFGQGTQVEVK
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9a0f289cf87be3f/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-2.7818
Maximal score value
1.2822
Average score
-0.4378
Total score value
-45.9693
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 -2.0239
2 L A 0.0000
3 T A -1.4055
4 Q A 0.0000
5 S A -0.7898
6 P A -0.5606
7 S A -0.7666
8 S A -0.7565
9 L A -0.5162
10 S A -0.8576
11 A A 0.0000
12 S A -0.1091
13 V A 1.0129
14 G A -0.3739
15 D A -1.2219
16 R A -2.1389
17 V A 0.0000
18 T A -0.5973
19 I A 0.0000
20 T A -0.8382
21 C A 0.0000
22 R A -2.7818
23 A A -2.2805
24 S A -1.9886
25 Q A -2.0226
26 S A -1.2312
27 I A 0.0000
28 S A -0.4650
29 T A -0.2449
30 S A 0.3336
31 L A 0.0000
32 N A 0.4414
33 W A 0.0000
34 F A 0.2077
35 Q A 0.0000
36 Q A -1.4072
37 K A -1.7160
38 P A -1.3374
39 G A -1.6199
40 K A -2.4384
41 A A -1.4286
42 P A -1.2273
43 K A -1.3290
44 L A -0.1100
45 L A 0.0000
46 I A 0.0000
47 Y A 0.6862
48 A A 0.1465
49 A A 0.0000
50 S A -0.2146
51 S A 0.1181
52 L A 0.2024
53 Q A -0.3375
54 S A -0.4927
55 G A -0.6487
56 V A 0.0000
57 P A -0.4697
58 S A -0.4901
59 R A -0.6861
60 F A 0.0000
61 S A -0.3568
62 G A -0.2291
63 S A -0.7699
64 G A -1.2175
65 S A -1.1905
66 G A -1.3284
67 T A -1.9403
68 D A -2.6080
69 F A 0.0000
70 T A -0.8505
71 L A 0.0000
72 T A -0.6097
73 I A 0.0000
74 S A -1.1457
75 S A -0.7694
76 L A 0.0000
77 L A 0.8268
78 P A 0.5590
79 T A 0.2276
80 D A 0.0000
81 F A 0.1632
82 A A 0.0000
83 T A -0.8202
84 Y A 0.0000
85 F A 0.1688
86 C A 0.0000
87 L A 0.0000
88 Q A 0.0000
89 T A 1.0693
90 Y A 1.1765
91 S A 0.6058
92 T A 0.3561
93 P A 0.3582
94 W A 1.2822
95 T A 0.7023
96 F A 0.9640
97 G A 0.0000
98 Q A -0.9845
99 G A 0.0000
100 T A 0.0000
101 Q A -1.1383
102 V A 0.0000
103 E A -1.0035
104 V A 0.3831
105 K A -1.0749
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 -0.403 4.8959 View CSV PDB
4.5 -0.4335 4.8502 View CSV PDB
5.0 -0.4673 4.7986 View CSV PDB
5.5 -0.4983 4.7489 View CSV PDB
6.0 -0.5195 4.7094 View CSV PDB
6.5 -0.5253 4.6856 View CSV PDB
7.0 -0.5162 4.6749 View CSV PDB
7.5 -0.4972 4.671 View CSV PDB
8.0 -0.4721 4.6696 View CSV PDB
8.5 -0.4417 4.669 View CSV PDB
9.0 -0.4067 4.6684 View CSV PDB