Project name: 6f5c864412c896d

Status: done

Started: 2025-02-22 13:55:07
Chain sequence(s) A: MAVGILEVSLISGKGLKRSDFLGKIDPYVEIQYKGQTRKSSVAKEDGGRNPTWNDKLKWRAEFPGSGADYKLIVKVMDHDTFSSDDFIGEATVHVKELLEMGVEKGTAELRPTKYNIVDSDLSFVGELLIGVSYSLLQDRGMDGEQFGGWKHSQVD
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]                                                (00:00:00)
[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 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                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f5c864412c896d/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)
Show buried residues
Minimal score value
-3.716
Maximal score value
1.5492
Average score
-1.0014
Total score value
-156.2114
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 0.9622
2 A A 0.2172
3 V A -0.0274
4 G A 0.0000
5 I A -0.7287
6 L A 0.0000
7 E A -1.8684
8 V A 0.0000
9 S A -1.4800
10 L A 0.0000
11 I A -0.6382
12 S A -0.9144
13 G A 0.0000
14 K A -2.8347
15 G A -1.7210
16 L A 0.0000
17 K A -2.0709
18 R A -1.2165
19 S A -1.2649
20 D A -1.4602
21 F A -0.0136
22 L A 0.8685
23 G A -0.2733
24 K A -2.2240
25 I A 0.0000
26 D A -1.8655
27 P A 0.0000
28 Y A 0.0000
29 V A 0.0000
30 E A -1.6699
31 I A 0.0000
32 Q A -1.8003
33 Y A 0.0000
34 K A -2.8441
35 G A -1.9532
36 Q A -2.3897
37 T A -2.1943
38 R A -3.2344
39 K A -2.7188
40 S A -1.7613
41 S A -0.9062
42 V A -0.4052
43 A A 0.0000
44 K A -2.9914
45 E A -3.7160
46 D A -3.5722
47 G A -2.7263
48 G A 0.0000
49 R A -2.9046
50 N A -2.7239
51 P A 0.0000
52 T A -1.4401
53 W A 0.0000
54 N A -1.6742
55 D A -1.9220
56 K A -2.6007
57 L A 0.0000
58 K A -2.7988
59 W A 0.0000
60 R A -2.3906
61 A A 0.0000
62 E A -0.5413
63 F A 0.0000
64 P A -0.5242
65 G A -0.5455
66 S A -0.7374
67 G A -1.3746
68 A A -1.3703
69 D A -2.7771
70 Y A 0.0000
71 K A -2.0276
72 L A 0.0000
73 I A -0.3511
74 V A 0.0000
75 K A -0.7449
76 V A 0.0000
77 M A -0.5451
78 D A 0.0000
79 H A -0.7242
80 D A -0.4434
81 T A 0.4009
82 F A 1.5492
83 S A 0.2159
84 S A -0.4493
85 D A -0.9169
86 D A -0.9362
87 F A -0.2428
88 I A 0.0000
89 G A 0.0000
90 E A -0.4982
91 A A 0.0000
92 T A -0.5834
93 V A 0.0000
94 H A -2.1137
95 V A 0.0000
96 K A -3.0233
97 E A -2.8698
98 L A 0.0000
99 L A 0.0000
100 E A -2.8487
101 M A -2.2211
102 G A 0.0000
103 V A -1.2973
104 E A -2.6316
105 K A -2.5369
106 G A -1.4053
107 T A -1.1743
108 A A 0.0000
109 E A -2.2088
110 L A -1.6852
111 R A -2.3861
112 P A -1.3377
113 T A -1.3131
114 K A -2.2548
115 Y A -1.3888
116 N A -1.5633
117 I A 0.0000
118 V A 0.4120
119 D A -0.2747
120 S A -0.5138
121 D A -0.9925
122 L A 0.9431
123 S A 0.6517
124 F A 1.2803
125 V A 0.0000
126 G A 0.0000
127 E A -2.0030
128 L A 0.0000
129 L A -1.1630
130 I A 0.0000
131 G A 0.0000
132 V A 0.0000
133 S A -1.3751
134 Y A 0.0000
135 S A -0.5235
136 L A -0.5356
137 L A -0.9434
138 Q A -2.3658
139 D A -3.0551
140 R A -3.2070
141 G A -2.1688
142 M A -1.2404
143 D A -2.5137
144 G A -2.0295
145 E A -2.5726
146 Q A -1.6759
147 F A 0.6671
148 G A -0.1798
149 G A -0.7616
150 W A -0.0803
151 K A -2.0382
152 H A -1.8047
153 S A -1.4075
154 Q A -1.3579
155 V A 0.1352
156 D A -1.1981
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 -0.9663 3.9892 View CSV PDB
4.5 -1.0493 3.9328 View CSV PDB
5.0 -1.1505 3.847 View CSV PDB
5.5 -1.2496 3.7455 View CSV PDB
6.0 -1.3229 3.6446 View CSV PDB
6.5 -1.354 3.5602 View CSV PDB
7.0 -1.3454 3.5057 View CSV PDB
7.5 -1.3121 3.4799 View CSV PDB
8.0 -1.2654 3.4701 View CSV PDB
8.5 -1.2082 3.4668 View CSV PDB
9.0 -1.1381 3.4657 View CSV PDB