Project name: e82ceb59bd1de65

Status: done

Started: 2025-03-20 05:29:07
Chain sequence(s) D: TSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFAQSIISTLT
input PDB
Selected Chain(s) D
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 D 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                                          (00:02:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e82ceb59bd1de65/tmp/folded.pdb                (00:02:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-3.5359
Maximal score value
1.2696
Average score
-0.958
Total score value
-125.4921
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
3 T D -0.7120
4 S D -1.0924
5 S D -1.5189
6 S D -1.5191
7 T D -1.5080
8 K D -2.5024
9 K D -2.6513
10 T D -1.8086
11 Q D -1.5019
12 L D -1.0508
13 Q D -1.2205
14 L D 0.0000
15 E D -1.1730
16 H D -0.7706
17 L D 0.0000
18 L D 0.0513
19 L D 0.9301
20 D D 0.2007
21 L D 0.0000
22 Q D -0.2229
23 M D 0.2297
24 I D 0.0000
25 L D -0.7488
26 N D -1.4334
27 G D 0.0000
28 I D 0.0000
29 N D -1.3649
30 N D -1.1192
31 Y D 0.0366
32 K D -1.5815
33 N D 0.0000
34 P D -1.1789
35 K D -1.5016
36 L D -0.9371
37 T D -1.0202
38 R D -1.7508
39 M D 0.0000
40 L D -0.4053
41 T D -0.5029
42 F D -0.4613
43 K D -1.2913
44 F D 0.0000
45 Y D -0.3705
46 M D 0.0000
47 P D 0.0000
48 K D -3.0665
49 K D -2.9105
50 A D -2.1325
51 T D -1.5643
52 E D -2.4374
53 L D -1.5876
54 K D -1.9901
55 H D -1.8321
56 L D 0.0000
57 Q D -0.9277
58 C D 0.0000
59 L D 0.0000
60 E D -1.3797
61 E D -2.2643
62 E D 0.0000
63 L D 0.0000
64 K D -2.8125
65 P D -1.9596
66 L D 0.0000
67 E D -2.6907
68 E D -2.6160
69 V D 0.0000
70 L D 0.0000
71 N D -1.8532
72 L D -0.5475
73 A D -0.9606
74 Q D -1.3992
75 S D -1.8527
76 K D -2.3758
77 N D -2.0793
78 F D -0.7496
79 H D -1.8367
80 L D -1.7327
81 R D -3.0913
82 P D 0.0000
83 R D -3.5359
84 D D -3.3533
85 L D 0.0000
86 I D 0.0000
87 S D -1.2735
88 N D -1.0005
89 I D 0.0000
90 N D -0.1172
91 V D 1.2696
92 I D 0.2543
93 V D 0.0000
94 L D 0.1638
95 E D -1.1384
96 L D 0.0000
97 K D -1.6719
98 G D -1.5349
99 S D -1.6031
100 E D -2.1723
101 T D -1.0010
102 T D -0.4928
103 F D -0.0249
104 M D 0.8140
105 C D -0.6980
106 E D -1.5731
107 Y D -1.2611
108 A D -2.1752
109 D D -2.7953
110 E D -2.7924
111 T D -1.5131
112 A D 0.0000
113 T D -0.6219
114 I D 0.0000
115 V D -1.0896
116 E D -1.9681
117 F D 0.0000
118 L D 0.0000
119 N D -1.7099
120 R D -1.6022
121 W D 0.0000
122 I D -0.7514
123 T D -0.7846
124 F D 0.0000
125 A D 0.0000
126 Q D -1.1630
127 S D -0.8082
128 I D 0.0000
129 I D -0.5344
130 S D -0.4093
131 T D -0.1700
132 L D -0.2621
133 T D -0.2694
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 -1.2676 1.4131 View CSV PDB
4.5 -1.3353 1.3739 View CSV PDB
5.0 -1.4164 1.3222 View CSV PDB
5.5 -1.4869 1.2705 View CSV PDB
6.0 -1.5222 1.2329 View CSV PDB
6.5 -1.5079 1.2199 View CSV PDB
7.0 -1.448 1.2333 View CSV PDB
7.5 -1.3601 1.2654 View CSV PDB
8.0 -1.2595 1.3062 View CSV PDB
8.5 -1.1529 1.3499 View CSV PDB
9.0 -1.0425 1.3938 View CSV PDB