Project name: b2e5729d7f6d090

Status: done

Started: 2025-02-22 09:12:04
Chain sequence(s) A: MAYQQDPCANPTRQTGKTGGQTDQYGNPVHQTEALGAYGAGTGTGMHGGEHQQQPHQQPGVLHRSGSSSSEDDGQGGRRKKGMKEKIKERIPGMGRKDEQKQTSATSTPGQGQQQKGMMEKIKEKLPGAH
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b2e5729d7f6d090/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-4.7555
Maximal score value
1.5391
Average score
-1.9028
Total score value
-247.3583
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 1.2588
2 A A 0.7393
3 Y A 0.4417
4 Q A -1.4508
5 Q A -2.2676
6 D A -2.4103
7 P A -1.3976
8 C A -0.3689
9 A A -0.6366
10 N A -1.4646
11 P A -1.4839
12 T A -1.7856
13 R A -2.8090
14 Q A -2.6092
15 T A -1.9168
16 G A -2.0762
17 K A -2.3885
18 T A -1.5728
19 G A -1.7322
20 G A -2.0412
21 Q A -2.3082
22 T A -1.7777
23 D A -1.5325
24 Q A -1.3951
25 Y A -0.0936
26 G A -1.2118
27 N A -1.8369
28 P A -1.6529
29 V A -1.2221
30 H A -1.9616
31 Q A -2.2906
32 T A -1.4732
33 E A -1.9706
34 A A -0.3524
35 L A 0.9143
36 G A 0.3845
37 A A 0.7210
38 Y A 1.0232
39 G A 0.0536
40 A A -0.2003
41 G A -0.7316
42 T A -0.6394
43 G A -0.6585
44 T A -0.5001
45 G A -0.3848
46 M A 0.0463
47 H A -1.1722
48 G A -1.6200
49 G A -1.8520
50 E A -3.0268
51 H A -3.1697
52 Q A -2.9899
53 Q A -2.7718
54 Q A -2.7255
55 P A -2.2861
56 H A -2.4080
57 Q A -2.5908
58 Q A -2.0392
59 P A -0.8857
60 G A 0.1638
61 V A 1.5391
62 L A 1.1999
63 H A -0.8077
64 R A -1.8429
65 S A -1.5008
66 G A -1.2911
67 S A -0.8743
68 S A -0.8614
69 S A -1.1961
70 S A -2.1160
71 E A -3.4503
72 D A -4.1217
73 D A -3.8254
74 G A -2.7973
75 Q A -3.1823
76 G A -3.5418
77 G A -2.9991
78 R A -3.7271
79 R A -4.3095
80 K A -3.8116
81 K A -3.3936
82 G A -1.9526
83 M A -1.0651
84 K A -2.4637
85 E A -2.7768
86 K A -3.0429
87 I A -1.9423
88 K A -2.8057
89 E A -3.3914
90 R A -2.9084
91 I A -0.9312
92 P A -0.9452
93 G A -1.4767
94 M A -1.6219
95 G A -2.5133
96 R A -3.9069
97 K A -4.6796
98 D A -4.7555
99 E A -4.6720
100 Q A -4.4131
101 K A -3.9590
102 Q A -2.9609
103 T A -1.6441
104 S A -1.1820
105 A A -0.5344
106 T A -0.4488
107 S A -0.9970
108 T A -0.9505
109 P A -1.1548
110 G A -2.0094
111 Q A -3.1380
112 G A -2.9946
113 Q A -3.3302
114 Q A -3.4555
115 Q A -3.4907
116 K A -3.6329
117 G A -2.6723
118 M A -1.9335
119 M A -2.3715
120 E A -4.0028
121 K A -3.7020
122 I A -2.3760
123 K A -3.4530
124 E A -4.0595
125 K A -3.1051
126 L A -1.2198
127 P A -1.0595
128 G A -1.1773
129 A A -1.3666
130 H A -1.4044
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 -1.6214 2.8824 View CSV PDB
4.5 -1.693 2.8129 View CSV PDB
5.0 -1.7791 2.718 View CSV PDB
5.5 -1.8515 2.6103 View CSV PDB
6.0 -1.8792 2.4978 View CSV PDB
6.5 -1.8489 2.3837 View CSV PDB
7.0 -1.7758 2.2692 View CSV PDB
7.5 -1.6826 2.1552 View CSV PDB
8.0 -1.5812 2.0427 View CSV PDB
8.5 -1.475 1.9374 View CSV PDB
9.0 -1.364 1.9369 View CSV PDB