Project name: asyn_WT_full_c0289

Status: done

Started: 2026-07-29 12:35:33
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5457ed88ba17862/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)
Show buried residues
Minimal score value
-3.9066
Maximal score value
2.6353
Average score
-0.6831
Total score value
-95.6362
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 M A 0.8064
2 D A 0.0041
3 V A 2.1742
4 F A 2.5961
5 M A 1.6451
6 K A -0.4340
7 G A -0.5118
8 L A 0.3594
9 S A -0.9133
10 K A -2.6158
11 A A -2.6266
12 K A -3.7207
13 E A -2.8891
14 G A -0.5783
15 V A 1.7197
16 V A 1.8030
17 A A -0.2444
18 A A -0.4245
19 A A -0.7764
20 E A -2.0905
21 K A -3.2725
22 T A -3.1202
23 K A -3.4892
24 Q A -2.1534
25 G A -0.9126
26 V A 0.2447
27 A A -0.4415
28 E A -1.5470
29 A A -0.8935
30 A A -1.0500
31 G A -1.5811
32 K A -2.6108
33 T A -1.4605
34 K A -1.3655
35 E A -1.1337
36 G A 0.3691
37 V A 1.9241
38 L A 2.3807
39 Y A 2.1582
40 V A 1.6396
41 G A -0.3692
42 S A -0.5093
43 K A -2.1783
44 T A -1.9205
45 K A -1.7270
46 E A -2.2243
47 G A -1.3932
48 V A 0.8960
49 V A 1.8494
50 H A 0.4537
51 G A 0.4556
52 V A 1.6652
53 A A 1.3021
54 T A 0.7689
55 V A 1.5413
56 A A -0.2689
57 E A -2.2472
58 K A -2.1673
59 T A -2.5991
60 K A -2.6511
61 E A -2.6197
62 Q A -1.4601
63 V A 0.2789
64 T A 0.3344
65 N A 0.6228
66 V A 1.6954
67 G A 0.6850
68 G A 0.7289
69 A A 1.2720
70 V A 2.3076
71 V A 2.6353
72 T A 1.1459
73 G A 0.6591
74 V A 1.5634
75 T A 0.7258
76 A A 0.9134
77 V A 1.6182
78 A A 0.2304
79 Q A -1.0948
80 K A -1.0279
81 T A -0.4310
82 V A 0.5245
83 E A -1.5343
84 G A -1.1286
85 A A -0.4260
86 G A -0.3526
87 S A 0.5095
88 I A 1.8520
89 A A 0.9803
90 A A 0.8902
91 A A 1.0730
92 T A 0.4809
93 G A 0.7098
94 F A 1.6470
95 V A 0.7661
96 K A -2.3010
97 K A -3.1237
98 D A -3.3355
99 Q A -2.5591
100 L A -0.4964
101 G A -1.2529
102 K A -2.9798
103 N A -3.6316
104 E A -3.9066
105 E A -3.5140
106 G A -2.1734
107 A A -1.9727
108 P A -2.3360
109 Q A -2.2580
110 E A -2.0262
111 G A -0.5200
112 I A 1.2103
113 L A 1.0736
114 E A -0.6857
115 D A -1.4456
116 M A 0.2866
117 P A 0.4797
118 V A 0.8779
119 D A -1.2020
120 P A -1.8677
121 D A -3.3187
122 N A -3.0233
123 E A -2.5020
124 A A -0.9229
125 Y A 0.1540
126 E A -0.7855
127 M A -0.6192
128 P A -1.6078
129 S A -1.7075
130 E A -3.0354
131 E A -3.1458
132 G A -2.0128
133 Y A -1.0330
134 Q A -2.4088
135 D A -2.8681
136 Y A -1.7842
137 E A -2.5721
138 P A -1.7145
139 E A -2.3536
140 A A -1.1343
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 -0.078 4.9577 View CSV PDB
4.5 -0.2057 4.8779 View CSV PDB
5.0 -0.3736 4.7896 View CSV PDB
5.5 -0.5472 4.7077 View CSV PDB
6.0 -0.6845 4.648 View CSV PDB
6.5 -0.7502 4.62 View CSV PDB
7.0 -0.7389 4.6173 View CSV PDB
7.5 -0.6742 4.628 View CSV PDB
8.0 -0.5824 4.647 View CSV PDB
8.5 -0.4773 4.6776 View CSV PDB
9.0 -0.3621 4.7291 View CSV PDB