Project name: 40089bc24f3137c

Status: done

Started: 2025-11-06 02:21:16
Chain sequence(s) A: FSQQIYGVVYGNVTFHVPSNVPLKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTVSGSLTIYNLTSSDEDEYEMESPNITDTMKFFLYVLES
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40089bc24f3137c/tmp/folded.pdb                (00:03:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:09)
Show buried residues
Minimal score value
-4.0451
Maximal score value
1.676
Average score
-0.7903
Total score value
-75.0809
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
29 F A 1.4764
30 S A -0.0419
31 Q A -0.9426
32 Q A -0.3644
33 I A 0.3169
34 Y A 1.6760
35 G A 0.9329
36 V A 1.0482
37 V A 0.5460
38 Y A 0.7966
39 G A 0.2103
40 N A -0.7378
41 V A 0.0000
42 T A -0.1448
43 F A 0.0000
44 H A -1.0846
45 V A 0.0000
46 P A -0.6833
47 S A -0.5537
48 N A -0.7746
49 V A -0.0260
50 P A -0.2376
51 L A 0.0000
52 K A -3.3220
53 E A -3.6402
54 V A 0.0000
55 L A -1.2433
56 W A 0.0000
57 K A -2.5450
58 K A -2.6398
59 Q A -2.9804
60 K A -3.4846
61 D A -3.4821
62 K A -2.5562
63 V A 0.0000
64 A A 0.0000
65 E A -1.8166
66 L A 0.0000
67 E A -4.0451
68 N A -3.4487
69 S A -2.8405
70 E A -3.1936
71 F A -1.4066
72 R A -2.0468
73 A A -1.2751
74 F A -1.3297
75 S A -1.0938
76 S A -0.9685
77 F A 0.0000
78 K A -2.4557
79 N A -2.1780
80 R A -1.2833
81 V A -0.4315
82 Y A 0.7730
83 L A 0.0000
84 D A 0.3990
85 T A -0.0887
86 V A 1.1946
87 S A 0.1017
88 G A 0.0000
89 S A 0.0000
90 L A 0.0000
91 T A 0.0880
92 I A 0.0000
93 Y A -0.2358
94 N A -0.7399
95 L A 0.0000
96 T A -0.2348
97 S A -0.3088
98 S A -0.6339
99 D A 0.0000
100 E A -0.7482
101 D A -1.0517
102 E A -1.6611
103 Y A 0.0000
104 E A -1.8350
105 M A 0.0000
106 E A -1.8149
107 S A -1.7883
108 P A -1.7166
109 N A -2.0074
110 I A -1.1070
111 T A -1.2826
112 D A -2.1541
113 T A -1.4112
114 M A -0.9664
115 K A -1.3797
116 F A 0.0000
117 F A -0.1453
118 L A 0.0000
119 Y A 0.6863
120 V A 0.0000
121 L A 0.8169
122 E A -0.9277
123 S A -0.6062
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 -0.5707 3.6618 View CSV PDB
4.5 -0.6531 3.6623 View CSV PDB
5.0 -0.7597 3.6635 View CSV PDB
5.5 -0.8692 3.6673 View CSV PDB
6.0 -0.9572 3.6775 View CSV PDB
6.5 -1.0046 3.6998 View CSV PDB
7.0 -1.0085 3.7359 View CSV PDB
7.5 -0.9823 3.7811 View CSV PDB
8.0 -0.9407 3.8304 View CSV PDB
8.5 -0.8908 3.881 View CSV PDB
9.0 -0.8336 3.932 View CSV PDB