Project name: 5316859ea42e9ad

Status: done

Started: 2025-10-26 00:05:09
Chain sequence(s) A: TPLSSPCHLGQPASISCRSSQSLVHSDGNTYLSWLQQRPGQPPRLLIYKISNRFSGVPDRFSGSGAGTDFTLKISRVEAEDVGVYYCMQATQFPPYTFG
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5316859ea42e9ad/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-2.9366
Maximal score value
2.0713
Average score
-0.4154
Total score value
-41.1197
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 T A 0.2427
2 P A 0.3716
3 L A 1.2597
4 S A 0.4523
5 S A 0.0448
6 P A 0.0256
7 C A -0.0640
8 H A -0.8281
9 L A -0.0738
10 G A -1.2422
11 Q A -1.9285
12 P A -1.8501
13 A A -1.0152
14 S A -0.5033
15 I A 0.1857
16 S A -0.9693
17 C A -1.2068
18 R A -2.9224
19 S A -1.9919
20 S A -1.5007
21 Q A -1.7544
22 S A -1.0168
23 L A 0.0000
24 V A 0.2423
25 H A -0.8382
26 S A -1.2471
27 D A -2.1895
28 G A -1.3620
29 N A -1.0749
30 T A 0.0000
31 Y A 0.0858
32 L A 0.0000
33 S A 0.2619
34 W A 0.0000
35 L A 0.3414
36 Q A 0.0000
37 Q A -0.4397
38 R A -0.9292
39 P A -0.6440
40 G A -1.2699
41 Q A -1.8304
42 P A -1.3455
43 P A -1.0729
44 R A -1.4495
45 L A 0.0246
46 L A 0.0000
47 I A 0.0000
48 Y A 0.1530
49 K A -0.9844
50 I A -0.4904
51 S A -0.6066
52 N A -0.7661
53 R A -0.6244
54 F A 0.7780
55 S A 0.1172
56 G A -0.4195
57 V A -0.4670
58 P A -1.0225
59 D A -2.3289
60 R A -2.0832
61 F A 0.0000
62 S A -1.2145
63 G A 0.0000
64 S A -0.8215
65 G A -0.9879
66 A A -0.6366
67 G A -0.8739
68 T A -1.8319
69 D A -2.8152
70 F A 0.0000
71 T A -0.9864
72 L A 0.0000
73 K A -1.5069
74 I A 0.0000
75 S A -2.3161
76 R A -2.9366
77 V A 0.0000
78 E A -1.6854
79 A A -0.6776
80 E A -1.5981
81 D A 0.0000
82 V A 1.1993
83 G A 0.9068
84 V A 1.8764
85 Y A 1.3201
86 Y A 1.0859
87 C A 0.0000
88 M A 1.2204
89 Q A 0.0000
90 A A 0.5968
91 T A 0.0000
92 Q A 0.7400
93 F A 1.8588
94 P A 1.2932
95 P A 1.4567
96 Y A 1.9584
97 T A 1.6070
98 F A 2.0713
99 G A 0.3445
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 -0.1283 5.7868 View CSV PDB
4.5 -0.1737 5.7868 View CSV PDB
5.0 -0.2241 5.7868 View CSV PDB
5.5 -0.2711 5.7868 View CSV PDB
6.0 -0.3072 5.7868 View CSV PDB
6.5 -0.3308 5.7868 View CSV PDB
7.0 -0.3461 5.7868 View CSV PDB
7.5 -0.3575 5.7868 View CSV PDB
8.0 -0.365 5.7867 View CSV PDB
8.5 -0.3666 5.7865 View CSV PDB
9.0 -0.3603 5.7858 View CSV PDB