Project name: 6e3c49c5257796a

Status: done

Started: 2026-02-09 05:29:05
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6e3c49c5257796a/tmp/folded.pdb                (00:03:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:25)
Show buried residues
Minimal score value
-4.0611
Maximal score value
3.1646
Average score
-0.7505
Total score value
-105.0753
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 1.0263
2 D A 0.2003
3 V A 2.2464
4 F A 2.5418
5 M A 1.5285
6 K A -0.5474
7 G A -0.8847
8 L A 0.3521
9 S A -0.9127
10 K A -2.0338
11 A A -2.1669
12 K A -2.9773
13 E A -2.1872
14 G A -0.2985
15 V A 1.6175
16 V A 1.9735
17 A A 0.2721
18 A A -0.1845
19 A A -0.1356
20 E A -2.2610
21 K A -3.1691
22 T A -2.4460
23 K A -3.3672
24 Q A -2.7218
25 G A -1.6475
26 V A -1.3519
27 A A -1.2529
28 E A -2.2170
29 A A -1.2172
30 A A -1.1625
31 G A -1.8279
32 K A -3.3470
33 T A -3.1603
34 K A -3.4953
35 E A -2.4338
36 G A -0.5877
37 V A 1.9603
38 L A 3.0757
39 Y A 3.1646
40 V A 2.2906
41 G A 0.2261
42 S A -0.4707
43 K A -2.1240
44 T A -2.1673
45 K A -2.7973
46 E A -2.7601
47 G A -1.1618
48 V A 0.9180
49 V A 1.5063
50 H A 0.3831
51 G A 0.7989
52 V A 1.6303
53 A A 1.4741
54 T A 0.9959
55 V A 0.9821
56 A A -0.3869
57 E A -2.3921
58 K A -3.0544
59 T A -2.5149
60 K A -3.4914
61 E A -3.0277
62 Q A -1.7258
63 V A 0.1786
64 T A 0.0026
65 N A -0.1820
66 V A 0.7923
67 G A 0.0614
68 G A 0.0342
69 A A 1.5120
70 V A 2.7148
71 V A 2.5005
72 T A 1.1554
73 G A 0.6531
74 V A 1.9180
75 T A 1.3957
76 A A 1.4674
77 V A 1.8621
78 A A 0.2384
79 Q A -1.2911
80 K A -2.2915
81 T A -0.7267
82 V A 0.4866
83 E A -0.9138
84 G A -0.6004
85 A A -0.7598
86 G A -0.6918
87 S A 0.3573
88 I A 2.0213
89 A A 1.1556
90 A A 1.0022
91 A A 1.0485
92 T A 1.1120
93 G A 1.7300
94 F A 2.4423
95 V A 0.4645
96 K A -2.0559
97 K A -3.2708
98 D A -3.5323
99 Q A -2.3901
100 L A -1.0358
101 G A -2.2414
102 K A -3.4854
103 N A -3.6937
104 E A -4.0611
105 E A -3.6141
106 G A -2.0965
107 A A -1.4257
108 P A -1.8724
109 Q A -2.1015
110 E A -1.9895
111 G A -0.4904
112 I A 1.2391
113 L A 1.2349
114 E A -1.0531
115 D A -1.3430
116 M A 0.1205
117 P A -0.0563
118 V A 0.3483
119 D A -2.0814
120 P A -2.3839
121 D A -3.2287
122 N A -3.0939
123 E A -3.0160
124 A A -1.5074
125 Y A -0.1905
126 E A -0.7449
127 M A 0.2144
128 P A -0.8748
129 S A -1.6820
130 E A -2.6481
131 E A -3.0390
132 G A -1.7202
133 Y A -0.7830
134 Q A -1.9385
135 D A -2.3455
136 Y A -0.9932
137 E A -2.4983
138 P A -2.2541
139 E A -2.1841
140 A A -1.1611
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 -0.032 4.9031 View CSV PDB
4.5 -0.1597 4.8154 View CSV PDB
5.0 -0.3264 4.7953 View CSV PDB
5.5 -0.4969 4.8051 View CSV PDB
6.0 -0.631 4.8308 View CSV PDB
6.5 -0.6993 4.8845 View CSV PDB
7.0 -0.6972 4.9673 View CSV PDB
7.5 -0.6438 5.0681 View CSV PDB
8.0 -0.5629 5.1764 View CSV PDB
8.5 -0.4679 5.2872 View CSV PDB
9.0 -0.3623 5.3983 View CSV PDB