Project name: 55b65e864fcaef3

Status: done

Started: 2025-02-22 01:11:56
Chain sequence(s) A: MANSLCFFSSPPTFCFQSPSKNPKPSHFFSTNDNTSSLVQKRELLQTSRSQSFEVKAANNNPQGTKPNSLVCANCEGEGCVACSQCKGGGVNLIDHFNGQFKAGALCWLCRGKKEVLCGDCNGAGFIGGFLSTFDE
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55b65e864fcaef3/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.3393
Maximal score value
3.5445
Average score
-0.4566
Total score value
-62.0977
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 0.8104
2 A A 0.1080
3 N A -0.6189
4 S A 0.3640
5 L A 2.2287
6 C A 2.7023
7 F A 3.5445
8 F A 3.0703
9 S A 1.1838
10 S A 0.3112
11 P A -0.0674
12 P A 0.1476
13 T A 1.1010
14 F A 2.5194
15 C A 2.1671
16 F A 2.1271
17 Q A 0.0179
18 S A -0.5196
19 P A -1.1651
20 S A -1.6671
21 K A -2.7799
22 N A -2.8045
23 P A -2.2300
24 K A -2.6598
25 P A -1.3868
26 S A -0.8559
27 H A 0.0439
28 F A 2.2570
29 F A 2.3973
30 S A 0.7776
31 T A -0.5544
32 N A -2.3586
33 D A -3.0961
34 N A -2.5640
35 T A -1.0824
36 S A -0.2650
37 S A 0.5175
38 L A 1.7585
39 V A 1.0765
40 Q A -1.6105
41 K A -2.6273
42 R A -2.9953
43 E A -2.2482
44 L A 0.2278
45 L A 0.8099
46 Q A -0.5779
47 T A -0.6167
48 S A -1.5170
49 R A -2.6282
50 S A -1.5659
51 Q A -1.6546
52 S A -0.4561
53 F A 0.8451
54 E A -0.7051
55 V A 0.5947
56 K A -1.2919
57 A A -1.2916
58 A A -1.6382
59 N A -2.6838
60 N A -2.7026
61 N A -2.8363
62 P A -1.8658
63 Q A -2.0797
64 G A -1.2726
65 T A 0.0000
66 K A -1.2907
67 P A -1.1475
68 N A -1.4979
69 S A -0.0348
70 L A 1.3901
71 V A 0.4038
72 C A 0.0000
73 A A -1.5330
74 N A -2.1894
75 C A 0.0000
76 E A -2.5726
77 G A -1.5659
78 E A -2.1437
79 G A 0.0000
80 C A -0.7164
81 V A -0.7641
82 A A -1.2636
83 C A 0.0000
84 S A -1.2063
85 Q A -0.4600
86 C A 0.0000
87 K A -2.1440
88 G A -2.1959
89 G A -1.1903
90 G A 0.0000
91 V A 0.7929
92 N A 0.0000
93 L A 1.8385
94 I A 1.8317
95 D A -0.5238
96 H A 0.0553
97 F A 0.5304
98 N A -1.1704
99 G A -1.2540
100 Q A -1.4347
101 F A -0.3114
102 K A -1.1594
103 A A 0.3311
104 G A 0.3688
105 A A 0.5325
106 L A 1.0602
107 C A 0.0000
108 W A 0.3772
109 L A 0.0791
110 C A 0.0000
111 R A -1.8595
112 G A -1.7328
113 K A -3.0434
114 K A -3.3393
115 E A -2.6639
116 V A -0.4510
117 L A 0.6594
118 C A 0.0000
119 G A -1.1352
120 D A -1.7709
121 C A 0.0000
122 N A -0.8842
123 G A -0.5256
124 A A -0.0834
125 G A 0.0000
126 F A 0.4759
127 I A 0.0000
128 G A 0.8414
129 G A 1.2365
130 F A 2.0527
131 L A 1.2821
132 S A 0.4283
133 T A 0.7167
134 F A 1.0975
135 D A -1.1930
136 E A -2.1961
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 0.2961 7.034 View CSV PDB
4.5 0.2442 7.034 View CSV PDB
5.0 0.1813 7.034 View CSV PDB
5.5 0.1248 7.034 View CSV PDB
6.0 0.0933 7.034 View CSV PDB
6.5 0.094 7.034 View CSV PDB
7.0 0.122 7.034 View CSV PDB
7.5 0.1681 7.034 View CSV PDB
8.0 0.2242 7.034 View CSV PDB
8.5 0.2862 7.034 View CSV PDB
9.0 0.3534 7.034 View CSV PDB