Project name: 7ac3eeef217d6ed

Status: done

Started: 2025-10-25 20:21:35
Chain sequence(s) A: ELVMTQSPGTLSLSPGERATLFCRASQSVDNRFLAWYQQKPGRAPRLVIYDASKRAAGIPDRFSGSGSGTDFTLTISRLEPEDFAVYHCQQYGSAPKTFGQGTKVEIR
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ac3eeef217d6ed/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-3.5626
Maximal score value
0.9342
Average score
-0.8322
Total score value
-89.8727
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 -1.7216
2 L A -0.4456
3 V A 0.5170
4 M A 0.0000
5 T A -0.4276
6 Q A 0.0000
7 S A -0.4382
8 P A -0.2697
9 G A -0.8470
10 T A -0.6993
11 L A -0.2380
12 S A -0.2503
13 L A -0.5860
14 S A -1.1191
15 P A -1.6820
16 G A -2.2264
17 E A -2.9935
18 R A -3.3219
19 A A 0.0000
20 T A -0.3132
21 L A 0.0000
22 F A 0.4526
23 C A 0.0000
24 R A -2.0572
25 A A 0.0000
26 S A -1.0885
27 Q A -1.8127
28 S A -1.6020
29 V A 0.0000
30 D A -1.9478
31 N A -2.0462
32 R A -2.2721
33 F A -0.8800
34 L A 0.0000
35 A A 0.0000
36 W A 0.0000
37 Y A 0.1247
38 Q A 0.0000
39 Q A -1.3397
40 K A -1.7226
41 P A -1.2583
42 G A -1.6663
43 R A -2.5538
44 A A -1.4827
45 P A -1.2553
46 R A -1.2696
47 L A -0.0551
48 V A 0.0000
49 I A 0.0000
50 Y A -0.5899
51 D A -1.5881
52 A A 0.0000
53 S A -1.5665
54 K A -2.1516
55 R A -2.0619
56 A A -0.9061
57 A A -0.5347
58 G A -0.7951
59 I A 0.0000
60 P A -1.3460
61 D A -2.4537
62 R A -2.0818
63 F A 0.0000
64 S A -1.1914
65 G A 0.0000
66 S A -0.7273
67 G A -1.1579
68 S A -1.6479
69 G A -1.5527
70 T A -2.0016
71 D A -2.0623
72 F A 0.0000
73 T A -0.2349
74 L A 0.0000
75 T A -0.6319
76 I A 0.0000
77 S A -2.5775
78 R A -3.5626
79 L A 0.0000
80 E A -2.4409
81 P A -1.1999
82 E A -1.9034
83 D A 0.0000
84 F A -0.4396
85 A A 0.0000
86 V A -0.5076
87 Y A 0.0000
88 H A -0.0796
89 C A 0.0000
90 Q A 0.3318
91 Q A 0.0000
92 Y A -0.5481
93 G A -0.9894
94 S A -0.8910
95 A A -0.9547
96 P A -1.0014
97 K A -1.4034
98 T A -0.2215
99 F A 0.9342
100 G A 0.0000
101 Q A -0.9268
102 G A 0.0000
103 T A 0.0000
104 K A -1.1624
105 V A 0.0000
106 E A -0.0787
107 I A 0.7957
108 R A -0.9676
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 -0.8753 2.2246 View CSV PDB
4.5 -0.9235 2.227 View CSV PDB
5.0 -0.9813 2.2337 View CSV PDB
5.5 -1.0399 2.2506 View CSV PDB
6.0 -1.0891 2.2867 View CSV PDB
6.5 -1.1195 2.3503 View CSV PDB
7.0 -1.1281 2.4388 View CSV PDB
7.5 -1.1203 2.5413 View CSV PDB
8.0 -1.102 2.6495 View CSV PDB
8.5 -1.0751 2.7595 View CSV PDB
9.0 -1.0402 2.8694 View CSV PDB