Project name: f6772992a2d1c90

Status: done

Started: 2025-05-15 16:03:05
Chain sequence(s) A: VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
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                                          (00:04:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f6772992a2d1c90/tmp/folded.pdb                (00:04:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:27)
Show buried residues
Minimal score value
-3.5665
Maximal score value
1.2336
Average score
-1.361
Total score value
-208.2297
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 V A 1.2336
2 L A -0.0064
3 S A -1.1516
4 E A -2.2976
5 G A -1.9489
6 E A -1.9424
7 W A 0.0000
8 Q A -1.7638
9 L A -1.3795
10 V A 0.0000
11 L A -1.3331
12 H A -1.6327
13 V A 0.0000
14 W A 0.0000
15 A A -1.7354
16 K A -2.4988
17 V A 0.0000
18 E A -2.7081
19 A A -1.9581
20 D A -2.3383
21 V A -1.4603
22 A A -1.3343
23 G A -1.2229
24 H A 0.0000
25 G A 0.0000
26 Q A -1.5820
27 D A -1.4842
28 I A 0.0000
29 L A 0.0000
30 I A 0.0000
31 R A -2.2884
32 L A 0.0000
33 F A 0.0000
34 K A -1.9419
35 S A -1.4794
36 H A -1.2496
37 P A -1.6782
38 E A -1.7505
39 T A 0.0000
40 L A -2.2237
41 E A -3.3356
42 K A -2.7732
43 F A -2.3199
44 D A -3.2949
45 R A -2.8622
46 F A 0.0000
47 K A -3.5665
48 H A -2.9232
49 L A 0.0000
50 K A -2.6679
51 T A -2.1224
52 E A -2.3117
53 A A -1.6928
54 E A -2.5967
55 M A 0.0000
56 K A -2.8639
57 A A -1.9697
58 S A -2.3119
59 E A -3.2087
60 D A -2.4738
61 L A 0.0000
62 K A -2.7753
63 K A -2.2811
64 H A -1.3201
65 G A 0.0000
66 V A -0.3705
67 T A -0.1191
68 V A 0.3580
69 L A 0.0000
70 T A 0.0127
71 A A 0.0529
72 L A 0.0000
73 G A 0.0000
74 A A -1.1209
75 I A 0.0000
76 L A 0.0000
77 K A -2.8291
78 K A -3.4327
79 K A -2.7772
80 G A -1.7993
81 H A -2.4703
82 H A 0.0000
83 E A -2.9001
84 A A -1.8024
85 E A -1.9115
86 L A 0.0000
87 K A -2.2507
88 P A -1.4662
89 L A -1.1050
90 A A 0.0000
91 Q A -1.7586
92 S A -1.6727
93 H A -1.7710
94 A A 0.0000
95 T A -1.6742
96 K A -2.8204
97 H A -2.6734
98 K A -2.6888
99 I A -1.4856
100 P A -1.1355
101 I A -1.1747
102 K A -1.7980
103 Y A -1.1628
104 L A 0.0000
105 E A -1.7696
106 F A -1.2455
107 I A -0.8216
108 S A 0.0000
109 E A -2.2332
110 A A 0.0000
111 I A 0.0000
112 I A -1.4547
113 H A -2.2871
114 V A 0.0000
115 L A 0.0000
116 H A -2.4655
117 S A -1.9385
118 R A -2.9125
119 H A -2.5246
120 P A -1.9178
121 G A -1.9140
122 D A -2.8331
123 F A 0.0000
124 G A -1.6994
125 A A -1.4605
126 D A -2.0555
127 A A 0.0000
128 Q A -1.8079
129 G A -1.4584
130 A A 0.0000
131 M A 0.0000
132 N A -1.7359
133 K A -1.5691
134 A A 0.0000
135 L A 0.0000
136 E A -2.0304
137 L A -1.1142
138 F A -1.3386
139 R A -1.8058
140 K A -2.2631
141 D A -2.3290
142 I A 0.0000
143 A A -1.5992
144 A A -1.8834
145 K A -2.2498
146 Y A 0.0000
147 K A -2.7262
148 E A -2.5706
149 L A -1.2452
150 G A -1.2083
151 Y A -0.9323
152 Q A -1.2791
153 G A -0.9750
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 -1.6066 0.521 View CSV PDB
4.5 -1.6916 0.4907 View CSV PDB
5.0 -1.7875 0.4568 View CSV PDB
5.5 -1.8647 0.4372 View CSV PDB
6.0 -1.8965 0.452 View CSV PDB
6.5 -1.8706 0.5084 View CSV PDB
7.0 -1.7948 0.5916 View CSV PDB
7.5 -1.6883 0.6817 View CSV PDB
8.0 -1.5665 0.7706 View CSV PDB
8.5 -1.4352 0.8574 View CSV PDB
9.0 -1.2952 0.9662 View CSV PDB