Project name: 5a6ceba9532b3d9

Status: done

Started: 2025-02-22 05:27:06
Chain sequence(s) A: MASRDQVKASHILIKHQGSRRKASWKDPEGKIILTTTREAAVEQLKSIREDIVSGKANFEEVATRVSDCSSAKRGGDLGSFGRGQMQKPFEEATYALKVGDISDIVDTDSGVHIIKRTA
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a6ceba9532b3d9/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.7155
Maximal score value
0.7389
Average score
-1.3035
Total score value
-155.1161
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 0.7389
2 A A -0.4642
3 S A -1.6485
4 R A -2.9395
5 D A -3.6373
6 Q A -3.1409
7 V A 0.0000
8 K A -1.3082
9 A A 0.0000
10 S A 0.0000
11 H A 0.0000
12 I A 0.0000
13 L A 0.0000
14 I A 0.0000
15 K A 0.0000
16 H A 0.0000
17 Q A -1.9326
18 G A -2.3224
19 S A 0.0000
20 R A -3.6993
21 R A -3.4095
22 K A -2.4891
23 A A -1.6888
24 S A -0.6217
25 W A -0.2523
26 K A -0.7759
27 D A 0.0000
28 P A -1.3072
29 E A -2.2027
30 G A 0.0000
31 K A -1.3807
32 I A 0.5776
33 I A 0.0000
34 L A -0.2806
35 T A -0.0311
36 T A -0.5872
37 T A -1.5208
38 R A -2.8954
39 E A -2.9514
40 A A -2.1944
41 A A 0.0000
42 V A -2.3755
43 E A -3.3334
44 Q A -2.4640
45 L A 0.0000
46 K A -3.4124
47 S A -2.4474
48 I A 0.0000
49 R A -2.5253
50 E A -2.8178
51 D A -2.9364
52 I A 0.0000
53 V A -0.2618
54 S A -1.2404
55 G A -1.6909
56 K A -2.6119
57 A A -2.3863
58 N A -2.5131
59 F A 0.0000
60 E A -3.7155
61 E A -3.2047
62 V A -1.9786
63 A A 0.0000
64 T A -2.7338
65 R A -2.5135
66 V A -1.0040
67 S A 0.0000
68 D A 0.0000
69 C A -0.1228
70 S A -0.9195
71 S A -1.4969
72 A A 0.0000
73 K A -3.3366
74 R A -3.5097
75 G A -3.3204
76 G A 0.0000
77 D A -2.4153
78 L A -0.7684
79 G A -1.0461
80 S A -1.2030
81 F A 0.0000
82 G A -2.7439
83 R A -3.4810
84 G A -2.2751
85 Q A -2.2023
86 M A -1.7478
87 Q A -2.2909
88 K A -2.9371
89 P A -2.0302
90 F A 0.0000
91 E A 0.0000
92 E A -2.4944
93 A A -1.3671
94 T A 0.0000
95 Y A -1.1430
96 A A -0.6495
97 L A -1.2014
98 K A -1.3827
99 V A 0.1108
100 G A -0.7932
101 D A -1.6765
102 I A 0.0000
103 S A 0.0000
104 D A -2.2240
105 I A -1.3433
106 V A 0.0000
107 D A -1.5689
108 T A 0.0000
109 D A -2.8706
110 S A -2.2434
111 G A 0.0000
112 V A 0.0000
113 H A 0.0000
114 I A 0.0000
115 I A 0.0000
116 K A -1.6462
117 R A -1.0810
118 T A -0.7470
119 A A -0.4158
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 -1.3142 1.1273 View CSV PDB
4.5 -1.4019 1.0088 View CSV PDB
5.0 -1.5156 0.879 View CSV PDB
5.5 -1.6355 0.8487 View CSV PDB
6.0 -1.7378 0.8494 View CSV PDB
6.5 -1.8011 0.9022 View CSV PDB
7.0 -1.818 1.043 View CSV PDB
7.5 -1.7994 1.298 View CSV PDB
8.0 -1.7612 1.5804 View CSV PDB
8.5 -1.7107 1.8723 View CSV PDB
9.0 -1.6482 2.1657 View CSV PDB