Project name: 12cd8888c17476a

Status: done

Started: 2025-02-22 07:08:58
Chain sequence(s) A: MSIVRRSNVFDPFADLWADPFDTFRSIVPAISGGSSETAAFANARVDWKETPEAHVFKVDLPGVKKEEVKVEVEDGNVLVVSGERSREKEDKNDKWHRVERSSGKFVRRFRLPEDAKVEEVKAGLENGVLTVTVPKAEVKKPEVKAIEISG
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 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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12cd8888c17476a/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)
Show buried residues
Minimal score value
-4.9031
Maximal score value
2.1992
Average score
-1.1624
Total score value
-175.5289
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 1.5128
2 S A 1.2919
3 I A 2.1992
4 V A 1.1431
5 R A -1.4895
6 R A -2.2873
7 S A -1.4793
8 N A -1.4536
9 V A -0.1411
10 F A 0.8146
11 D A 0.4775
12 P A 0.8903
13 F A 1.7029
14 A A 0.5725
15 D A -1.0623
16 L A 0.2107
17 W A 0.4337
18 A A -0.4534
19 D A -1.2152
20 P A -0.1279
21 F A 0.9103
22 D A -1.1674
23 T A 0.0976
24 F A 1.5011
25 R A -0.5576
26 S A 0.2470
27 I A 1.9291
28 V A 2.0328
29 P A 0.9297
30 A A 1.0195
31 I A 2.1555
32 S A 0.5847
33 G A -0.1661
34 G A -0.0101
35 S A -0.4078
36 S A -0.7934
37 E A -1.3610
38 T A -0.4929
39 A A -0.4002
40 A A -0.8242
41 F A -0.2844
42 A A -0.5357
43 N A 0.0000
44 A A 0.0000
45 R A -2.4498
46 V A -2.0103
47 D A -2.6542
48 W A -1.7312
49 K A -2.4460
50 E A -2.6975
51 T A -1.8958
52 P A -1.8014
53 E A -2.6086
54 A A 0.0000
55 H A 0.0000
56 V A -1.5003
57 F A 0.0000
58 K A -1.9095
59 V A 0.0000
60 D A -2.2791
61 L A 0.0000
62 P A -1.3295
63 G A -1.8650
64 V A 0.0000
65 K A -3.6860
66 K A -3.9338
67 E A -3.6205
68 E A -3.1243
69 V A -2.4091
70 K A -2.4131
71 V A -0.8283
72 E A -1.1915
73 V A -1.1505
74 E A -2.1479
75 D A -2.5653
76 G A -2.0807
77 N A -2.0692
78 V A 0.0000
79 L A 0.0000
80 V A 0.0000
81 V A 0.0000
82 S A -1.0194
83 G A 0.0000
84 E A -3.0268
85 R A -2.7780
86 S A -2.9383
87 R A -4.1274
88 E A -4.2555
89 K A -4.4966
90 E A -4.9031
91 D A -4.2942
92 K A -4.0463
93 N A -3.7085
94 D A -4.2800
95 K A -3.4993
96 W A -1.6485
97 H A -1.8456
98 R A -2.1525
99 V A -0.6317
100 E A -2.3425
101 R A -2.7882
102 S A -1.6329
103 S A -2.3853
104 G A -1.9572
105 K A -2.2744
106 F A 0.0000
107 V A -0.2145
108 R A -0.0529
109 R A -0.3703
110 F A 0.0000
111 R A -1.1551
112 L A 0.0000
113 P A -1.2919
114 E A -2.3888
115 D A -1.6460
116 A A -2.0549
117 K A -2.1261
118 V A -1.7765
119 E A -2.7066
120 E A -2.9564
121 V A -1.7754
122 K A -2.0701
123 A A -0.9122
124 G A -1.1649
125 L A -1.6850
126 E A -2.5748
127 N A -2.1985
128 G A -1.8969
129 V A -1.3645
130 L A 0.0000
131 T A -1.0489
132 V A 0.0000
133 T A -1.3095
134 V A 0.0000
135 P A -2.0602
136 K A -2.0833
137 A A -1.7149
138 E A -2.4511
139 V A -1.1738
140 K A -2.7332
141 K A -2.8006
142 P A -2.0200
143 E A -2.2254
144 V A 0.0171
145 K A -1.0039
146 A A 0.2174
147 I A 1.4072
148 E A -0.1457
149 I A 1.4374
150 S A 0.3097
151 G A -0.2804
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 -0.8497 5.8229 View CSV PDB
4.5 -0.9955 5.538 View CSV PDB
5.0 -1.1769 5.2251 View CSV PDB
5.5 -1.3604 4.9383 View CSV PDB
6.0 -1.5099 4.8189 View CSV PDB
6.5 -1.5968 4.6997 View CSV PDB
7.0 -1.6163 4.5815 View CSV PDB
7.5 -1.5877 4.467 View CSV PDB
8.0 -1.5328 4.3625 View CSV PDB
8.5 -1.461 4.2801 View CSV PDB
9.0 -1.3728 4.23 View CSV PDB