Project name: defeeb012fa9758

Status: done

Started: 2026-03-19 16:55:08
Chain sequence(s) E: EAQVTQNPRYLITVTGKKLTVTCSQNMNHEYMSWYRQDPGLGLRQIYYSMNVEVTDKGDVPEGYKVSRKEKRNFPLILESPSPNQTSLYFCASSLSMSTYNEQFFGPGTRLTVLE
D: GENVEQHPSTLSVQEGDSAVIKCTYSDSASNYFPWYKQELGKRPQLIIDIRSNVGEKKDQRIAVTLNKTAKHFSLHITETQPEDSAVYFCAAIGFGNVLHCGSGTQVIVLPH
input PDB
Selected Chain(s) D,E
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 all 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/defeeb012fa9758/tmp/folded.pdb                (00:03:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:18)
Show buried residues
Minimal score value
-3.797
Maximal score value
2.0476
Average score
-0.7919
Total score value
-179.7633
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 G D -1.8482
2 E D -2.7572
3 N D -2.4430
4 V D 0.0000
5 E D -2.6953
6 Q D 0.0000
7 H D -1.6915
8 P D -1.1463
9 S D -0.8047
10 T D -0.4464
11 L D 0.1316
12 S D 0.0895
13 V D -0.4599
14 Q D -1.7329
15 E D -2.3020
16 G D -2.4980
17 D D -2.3926
18 S D -1.5056
19 A D 0.0000
20 V D 0.5329
21 I D 0.0000
22 K D -1.8103
23 C D 0.0000
24 T D -1.8746
25 Y D 0.0000
26 S D -1.5571
27 D D -1.4092
28 S D -0.9690
29 A D -0.1557
30 S D 0.0000
31 N D -0.6988
32 Y D 0.0000
33 F D 0.0000
34 P D 0.0000
35 W D 0.0000
36 Y D 0.0000
37 K D -0.4792
38 Q D 0.0000
39 E D -0.8523
40 L D 0.4239
41 G D -0.7899
42 K D -2.0346
43 R D -1.5872
44 P D 0.0000
45 Q D -0.8832
46 L D 0.1407
47 I D 0.2110
48 I D 0.0000
49 D D -0.8715
50 I D 0.0000
51 R D -1.2025
52 S D -1.3071
53 N D -1.7034
54 V D -1.2599
55 G D -1.9488
56 E D -2.9717
57 K D -2.9179
58 K D -3.7277
59 D D -3.3638
60 Q D -2.6112
61 R D -2.1775
62 I D -1.7438
63 A D -2.0001
64 V D 0.0000
65 T D -1.8868
66 L D 0.0000
67 N D -2.1659
68 K D -1.9194
69 T D -0.9981
70 A D -0.9561
71 K D -1.4701
72 H D -1.6277
73 F D 0.0000
74 S D -0.9557
75 L D 0.0000
76 H D -0.4993
77 I D 0.0000
78 T D -1.6140
79 E D -2.8840
80 T D 0.0000
81 Q D -1.9921
82 P D -1.2796
83 E D -2.0510
84 D D 0.0000
85 S D -0.3220
86 A D 0.0000
87 V D 0.1124
88 Y D 0.0000
89 F D 0.0000
90 C D 0.0000
91 A D 0.0000
92 A D 0.0000
93 I D 0.0000
94 G D 0.5342
95 F D 1.7685
96 G D 0.8608
97 N D 0.0000
98 V D 0.2810
99 L D 0.0000
100 H D -0.9073
101 C D 0.0000
102 G D 0.0000
103 S D -1.0056
104 G D 0.0000
105 T D 0.0000
106 Q D -0.5334
107 V D 0.0000
108 I D 0.3505
109 V D 0.0000
110 L D 0.0822
111 P D -0.9107
112 H D -1.3375
1 E E -2.2214
2 A E -1.7716
3 Q E -1.6485
4 V E 0.0000
5 T E -0.9857
6 Q E 0.0000
7 N E -1.6925
8 P E -1.5557
9 R E -1.9895
10 Y E -0.2460
11 L E 0.5936
12 I E 2.0476
13 T E 0.5052
14 V E -0.1000
15 T E -1.2955
16 G E -2.2163
17 K E -2.9914
18 K E -3.2806
19 L E 0.0000
20 T E -0.8548
21 V E 0.0000
22 T E -0.7266
23 C E 0.0000
24 S E -1.5796
25 Q E 0.0000
26 N E -2.4309
27 M E -1.5688
28 N E -1.9540
29 H E 0.0000
30 E E -0.8028
31 Y E 0.0000
32 M E 0.0000
33 S E 0.0000
34 W E 0.0000
35 Y E 0.0000
36 R E -0.3184
37 Q E -0.4712
38 D E -0.3863
39 P E -0.4015
40 G E -0.4883
41 L E -0.3257
42 G E 0.0000
43 L E 0.0000
44 R E -0.3365
45 Q E 0.0000
46 I E 0.0000
47 Y E -1.3288
48 Y E -0.4071
49 S E 0.0000
50 M E 0.0021
51 N E -0.9390
52 V E -1.8308
53 E E -2.1830
54 V E -0.4748
55 T E -0.9294
56 D E -1.8656
57 K E -2.7700
58 G E -1.7155
59 D E -1.5334
60 V E -0.9283
61 P E -1.8743
62 E E -2.3803
63 G E -1.9102
64 Y E 0.0000
65 K E -1.9689
66 V E -0.8485
67 S E -1.2228
68 R E 0.0000
69 K E -3.3851
70 E E -3.7970
71 K E -3.3681
72 R E -3.5531
73 N E -2.3661
74 F E 0.0000
75 P E -0.7463
76 L E 0.0000
77 I E -0.9667
78 L E 0.0000
79 E E -3.1266
80 S E -2.2874
81 P E 0.0000
82 S E -1.2565
83 P E -0.9294
84 N E -1.4851
85 Q E 0.0000
86 T E -0.4198
87 S E -0.7429
88 L E -0.5875
89 Y E 0.0000
90 F E 0.0000
91 C E 0.0000
92 A E 0.0000
93 S E 0.0000
94 S E 0.0000
95 L E 0.6436
96 S E 0.1481
97 M E 0.3037
98 S E 0.5637
99 T E 0.4701
100 Y E 0.9599
101 N E 0.1238
102 E E -0.7239
103 Q E 0.0000
104 F E 0.3713
105 F E 0.0000
106 G E 0.0000
107 P E -1.3854
108 G E 0.0000
109 T E 0.0000
110 R E -1.4694
111 L E 0.0000
112 T E 0.4247
113 V E 0.0000
114 L E 0.3058
115 E E -1.4507
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 -0.7332 4.1677 View CSV PDB
4.5 -0.7911 4.1677 View CSV PDB
5.0 -0.8682 4.1677 View CSV PDB
5.5 -0.9484 4.1677 View CSV PDB
6.0 -1.0131 4.1677 View CSV PDB
6.5 -1.0467 4.1677 View CSV PDB
7.0 -1.0447 4.1677 View CSV PDB
7.5 -1.0175 4.1677 View CSV PDB
8.0 -0.9779 4.1677 View CSV PDB
8.5 -0.9321 4.1677 View CSV PDB
9.0 -0.8815 4.1677 View CSV PDB