Project name: 4fe0047183a1dfb

Status: done

Started: 2025-05-05 11:03:55
Chain sequence(s) A: CLSYETEILTVEYGLLPIGKIVEKRIECTVYSVDNNGNIYTQPVAQWHDRGEQEVFEYCLEDGSLIRATKDHKFMTVDGQMLPIDEIFERELDLMRVDNLP
B: IKIATRKYLGKQNVYDIGVERDHNFALKNGFIASN
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                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fe0047183a1dfb/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:32)
Show buried residues
Minimal score value
-4.1627
Maximal score value
1.2335
Average score
-1.1204
Total score value
-152.3678
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 C A -1.7808
2 L A 0.0000
3 S A 0.0000
4 Y A -0.6938
5 E A -0.8893
6 T A 0.0000
7 E A -1.2092
8 I A 0.0000
9 L A 0.0629
10 T A 0.0000
11 V A 1.2335
12 E A -0.1444
13 Y A 1.1778
14 G A 0.6276
15 L A 0.3679
16 L A 0.0000
17 P A -0.6950
18 I A 0.0000
19 G A 0.0000
20 K A -1.9157
21 I A 0.0000
22 V A 0.0000
23 E A -3.2685
24 K A -3.5887
25 R A -3.7282
26 I A -2.5453
27 E A -2.7251
28 C A 0.0000
29 T A -0.1142
30 V A 0.0000
31 Y A 0.5495
32 S A 0.0000
33 V A 0.0000
34 D A -2.5678
35 N A -2.7426
36 N A -2.6356
37 G A -2.1147
38 N A -1.9256
39 I A -0.5359
40 Y A -0.0070
41 T A 0.2132
42 Q A 0.0000
43 P A -1.0721
44 V A 0.0000
45 A A -1.5004
46 Q A -1.9560
47 W A -2.1563
48 H A -2.3311
49 D A -3.3011
50 R A -3.4668
51 G A -3.1355
52 E A -4.1627
53 Q A -3.5835
54 E A -3.0160
55 V A 0.0000
56 F A -0.7315
57 E A 0.0000
58 Y A 0.0000
59 C A -0.7658
60 L A 0.0000
61 E A -2.3972
62 D A -2.0306
63 G A -1.2961
64 S A -0.8089
65 L A 0.0981
66 I A 0.0000
67 R A -0.4439
68 A A 0.0000
69 T A -2.0088
70 K A -2.7213
71 D A -2.7591
72 H A 0.0000
73 K A -1.6540
74 F A 0.0000
75 M A 0.0000
76 T A 0.0000
77 V A 0.2260
78 D A -1.5754
79 G A -1.6311
80 Q A -1.5841
81 M A -0.6775
82 L A -0.6978
83 P A -1.8125
84 I A 0.0000
85 D A -2.4884
86 E A -2.8039
87 I A 0.0000
88 F A -2.5636
89 E A -3.5257
90 R A -3.8029
91 E A -3.4724
92 L A -1.9517
93 D A -1.2800
94 L A 0.0000
95 M A -0.2158
96 R A -0.9836
97 V A -1.3355
98 D A -2.7816
99 N A -2.2025
100 L A 0.0000
101 P A -0.4779
103 I B -0.7428
104 K B -1.6990
105 I B 0.0000
106 A B -1.0465
107 T B -1.0192
108 R B -1.1062
109 K B -1.0420
110 Y B 0.2742
111 L B -0.0759
112 G B -1.3193
113 K B -3.2194
114 Q B -2.8461
115 N B -2.9323
116 V B 0.0000
117 Y B 0.0000
118 D B 0.0000
119 I B 0.0000
120 G B 0.0000
121 V B 0.0000
122 E B -3.4201
123 R B -3.4316
124 D B -2.8944
125 H B -2.6049
126 N B 0.0000
127 F B 0.0000
128 A B 0.0000
129 L B 0.0000
130 K B -2.1586
131 N B -2.1895
132 G B 0.0000
133 F B 0.0000
134 I B 0.0000
135 A B 0.0000
136 S B -0.8748
137 N B -1.5859
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 -0.9204 1.9911 View CSV PDB
4.5 -1.0229 1.9082 View CSV PDB
5.0 -1.153 1.8523 View CSV PDB
5.5 -1.29 1.7933 View CSV PDB
6.0 -1.4103 1.7333 View CSV PDB
6.5 -1.4934 1.673 View CSV PDB
7.0 -1.5323 1.6129 View CSV PDB
7.5 -1.538 1.5535 View CSV PDB
8.0 -1.5246 1.4964 View CSV PDB
8.5 -1.4983 1.4453 View CSV PDB
9.0 -1.4601 1.4067 View CSV PDB