Project name: 1ab48857dee4f31

Status: done

Started: 2025-05-11 21:55:14
Chain sequence(s) A: AYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMLEFGSAYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMEKR
B: AYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMLEFGSAYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMEKR
input PDB
Selected Chain(s) A,B
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 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                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ab48857dee4f31/tmp/folded.pdb                (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)
Show buried residues
Minimal score value
-2.7493
Maximal score value
1.9565
Average score
-0.0073
Total score value
-1.5959
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 A A 0.9664
2 Y A 1.5342
3 A A 0.7865
4 P A -0.1630
5 S A -0.7984
6 E A -1.3809
7 P A -0.3739
8 W A 0.8199
9 S A 0.7472
10 T A 0.5014
11 L A 0.4783
12 T A 0.1216
13 P A -0.1008
14 T A -0.0642
15 A A 0.1205
16 T A 0.2289
17 Y A 0.4680
18 S A -0.0792
19 G A -0.2806
20 G A -0.0253
21 V A 1.1758
22 T A 0.7590
23 D A 0.7576
24 Y A 1.4209
25 A A 0.8079
26 S A 0.4515
27 T A 0.7771
28 F A 1.9565
29 G A 0.9197
30 I A 0.9255
31 A A 0.0949
32 V A -0.0648
33 Q A -1.1036
34 P A -0.5974
35 I A -0.1107
36 S A -0.3515
37 T A -0.1305
38 T A -0.1416
39 S A -0.0609
40 S A -0.1160
41 A A -0.0991
42 S A -0.2798
43 S A -0.2888
44 A A 0.1004
45 A A -0.0826
46 T A -0.4326
47 T A -0.1315
48 A A -0.0122
49 S A 0.2224
50 S A 0.7195
51 M A 0.7958
52 L A -0.0855
53 E A -1.3307
54 F A 0.1486
55 G A -0.3014
56 S A 0.4858
57 A A 0.0000
58 Y A 1.3635
59 A A 0.0000
60 P A -0.1076
61 S A 0.0000
62 E A -1.3835
63 P A 0.0000
64 W A 0.5862
65 S A 0.0000
66 T A 0.3975
67 L A 0.0000
68 T A 0.0271
69 P A 0.0000
70 T A -0.1420
71 A A 0.0000
72 T A 0.0901
73 Y A 0.0000
74 S A -0.3696
75 G A -0.4461
76 G A -0.4179
77 V A 0.0000
78 T A 0.3920
79 D A 0.0000
80 Y A 1.2220
81 A A 0.9702
82 S A 0.4771
83 T A 0.3888
84 F A 0.0000
85 G A 0.4165
86 I A 0.0000
87 A A -0.4942
88 V A 0.0000
89 Q A -1.0950
90 P A -0.7993
91 I A 0.0000
92 S A -0.3053
93 T A 0.0000
94 T A -0.1959
95 S A 0.0000
96 S A -0.2708
97 A A 0.0000
98 S A -0.3602
99 S A -0.3089
100 A A 0.0472
101 A A -0.0820
102 T A 0.0000
103 T A -0.1308
104 A A 0.0000
105 S A 0.2640
106 S A 0.0000
107 M A 0.4720
108 E A 0.0000
109 K A -2.1689
110 R A -2.1220
1 A B 0.8874
2 Y B 1.4410
3 A B 0.0000
4 P B -0.2056
5 S B 0.0000
6 E B -1.4580
7 P B 0.0000
8 W B 0.4335
9 S B 0.0000
10 T B 0.2454
11 L B 0.0000
12 T B -0.1234
13 P B 0.0000
14 T B -0.1099
15 A B 0.0000
16 T B -0.0741
17 Y B 0.0000
18 S B -0.4512
19 G B -0.5784
20 G B -0.7880
21 V B 0.0000
22 T B 0.2000
23 D B 0.0000
24 Y B 1.5454
25 A B 0.8890
26 S B 0.3138
27 T B 0.0991
28 F B 0.2494
29 G B -0.3063
30 I B -0.1059
31 A B -0.3872
32 V B 0.0000
33 Q B -1.2670
34 P B -0.6787
35 I B 0.0872
36 S B -0.1935
37 T B -0.0843
38 T B -0.1771
39 S B -0.2657
40 S B -0.3758
41 A B -0.3175
42 S B -0.4296
43 S B -0.3650
44 A B 0.0209
45 A B -0.0679
46 T B -0.3718
47 T B -0.1583
48 A B -0.2370
49 S B 0.1410
50 S B 0.8275
51 M B 1.0884
52 L B 0.2702
53 E B -1.5661
54 F B 0.1237
55 G B 0.1065
56 S B 0.4221
57 A B 0.0000
58 Y B 1.6156
59 A B 0.0000
60 P B -0.3155
61 S B 0.0000
62 E B -1.9129
63 P B -0.4641
64 W B 0.7429
65 S B 0.5803
66 T B 0.2011
67 L B 0.0000
68 T B -0.1303
69 P B 0.0000
70 T B -0.1024
71 A B 0.0000
72 T B 0.0472
73 Y B 0.1253
74 S B -0.3482
75 G B -0.4850
76 G B -0.6444
77 V B -0.1366
78 T B 0.2058
79 D B 0.6462
80 Y B 1.6056
81 A B 0.8554
82 S B 0.2970
83 T B -0.0015
84 F B 0.0000
85 G B 0.0013
86 I B 0.0000
87 A B -0.5574
88 V B 0.0000
89 Q B -1.2542
90 P B -0.7728
91 I B 0.0000
92 S B -0.3221
93 T B 0.0000
94 T B -0.1567
95 S B 0.0000
96 S B -0.2045
97 A B 0.0000
98 S B -0.3001
99 S B -0.2716
100 A B -0.0309
101 A B -0.0729
102 T B 0.0000
103 T B -0.1119
104 A B 0.0000
105 S B 0.1817
106 S B 0.0000
107 M B 0.3901
108 E B 0.0000
109 K B -2.2128
110 R B -2.7493
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 0.3726 4.6439 View CSV PDB
4.5 0.3515 4.6119 View CSV PDB
5.0 0.3224 4.5754 View CSV PDB
5.5 0.2902 4.5372 View CSV PDB
6.0 0.2608 4.4983 View CSV PDB
6.5 0.2395 4.4593 View CSV PDB
7.0 0.2286 4.4205 View CSV PDB
7.5 0.2261 4.3821 View CSV PDB
8.0 0.2282 4.3454 View CSV PDB
8.5 0.2323 4.3128 View CSV PDB
9.0 0.2373 4.2886 View CSV PDB