Project name: 50f6213af6b22a1

Status: done

Started: 2026-03-26 00:37:33
Chain sequence(s) A: TEVKVIIQPEKSVVSVAAGDSTVLNCTLTSLLPVGPIRWYRGVSRQLIIYSFTTEHFPRVTNVATKRSNLDFSIRRISNNVTPEDAGTYYCVKFQQRGSPDTEEIQSGGGTEVYYVLA
B: YRYSAVYSSIHPSWCG
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50f6213af6b22a1/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues
Minimal score value
-2.7989
Maximal score value
1.915
Average score
-0.404
Total score value
-50.4951
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
6 T A -1.2048
7 E A -2.0533
8 V A 0.0000
9 K A -1.9516
10 V A -0.6857
11 I A -0.1728
12 Q A -0.8651
13 P A -1.1007
14 E A -1.9967
15 K A -2.4776
16 S A -1.3239
17 V A -0.2700
18 S A 0.4316
19 V A 0.0000
20 A A -0.2365
21 A A -0.8094
22 G A -1.7651
23 D A -2.3530
24 S A -1.5256
25 T A 0.0000
26 V A 0.3830
27 L A 0.0000
28 N A -0.4702
29 C A 0.0000
30 T A 0.0000
31 L A 0.0000
32 T A -0.8681
33 S A -0.1926
34 L A 1.1380
35 L A 1.9150
36 P A 1.1794
37 V A 1.3767
38 G A 0.0000
39 P A -0.5567
40 I A 0.0000
41 R A -0.2418
42 W A 0.0000
43 Y A 0.0000
44 R A -0.5483
45 G A -0.0707
46 V A 1.0823
49 S A -0.2896
50 R A -0.6672
51 Q A -1.0956
52 L A -0.2117
53 I A 0.0000
54 Y A 0.0000
55 S A 0.0000
56 F A 0.0000
57 T A -0.6747
58 T A -0.4133
59 E A -1.9122
60 H A -1.9885
61 F A -0.5704
62 P A -0.7520
63 R A -0.9551
64 V A 1.1038
65 T A 0.5522
66 N A 0.5243
67 V A 1.6435
70 A A -0.8056
71 T A -1.5809
72 K A -2.7196
73 R A -2.7989
74 S A -1.4352
75 N A -1.4739
76 L A -0.9753
77 D A -0.7153
78 F A 0.0000
79 S A 0.0000
80 I A 0.0000
81 R A -0.3639
82 I A 0.0000
83 S A -1.1903
84 N A -2.2547
85 V A 0.0000
86 T A -1.1956
87 P A -0.7820
88 E A -1.9135
89 D A 0.0000
90 A A -0.3863
91 G A -0.5728
92 T A -0.4536
93 Y A 0.0000
94 Y A 0.0882
95 C A 0.0000
96 V A 0.0000
97 K A 0.0000
98 F A 0.0000
99 Q A -1.1480
100 R A -2.0912
101 G A -1.3181
102 S A -0.9643
103 P A -1.2111
104 D A -1.7051
105 T A -1.4565
106 E A -1.7420
107 I A -0.7400
108 Q A -1.2649
109 S A -0.7249
110 G A 0.0000
111 G A -0.9275
112 G A 0.0000
113 T A 0.0000
114 E A -1.1484
115 V A 0.0000
116 Y A 1.0091
117 V A 0.5651
118 L A 1.1568
119 A A 0.6568
102 Y B 1.3288
103 R B 0.0335
104 Y B 0.3727
105 S B 0.4633
106 A B 0.4778
107 V B 0.6061
108 Y B 0.4813
109 S B 0.1504
110 I B 0.0000
111 H B 0.0000
112 P B -0.3357
113 S B 0.0922
114 W B 1.1632
115 C B 0.9858
116 G B 0.2096
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3206 3.3883 View CSV PDB
4.5 -0.366 3.3883 View CSV PDB
5.0 -0.4216 3.3883 View CSV PDB
5.5 -0.4757 3.3883 View CSV PDB
6.0 -0.5148 3.3883 View CSV PDB
6.5 -0.5293 3.3883 View CSV PDB
7.0 -0.5214 3.3883 View CSV PDB
7.5 -0.5016 3.3883 View CSV PDB
8.0 -0.4774 3.3881 View CSV PDB
8.5 -0.4509 3.3877 View CSV PDB
9.0 -0.4221 3.3862 View CSV PDB