Project name: 9301ff401c35712

Status: done

Started: 2026-01-31 04:02:49
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]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9301ff401c35712/tmp/folded.pdb                (00:02:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:25)
Show buried residues
Minimal score value
-4.0475
Maximal score value
3.3174
Average score
-0.7607
Total score value
-106.494
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 1.2476
2 D A 0.0029
3 V A 1.7942
4 F A 2.2375
5 M A 0.9009
6 K A -1.0195
7 G A -0.6368
8 L A -0.4171
9 S A -1.5289
10 K A -2.5870
11 A A -1.5888
12 K A -2.1763
13 E A -2.1475
14 G A -0.9316
15 V A 0.6432
16 V A 0.5365
17 A A -0.6868
18 A A -0.8093
19 A A -1.1361
20 E A -2.7031
21 K A -2.9110
22 T A -2.2545
23 K A -3.1934
24 Q A -3.0778
25 G A -1.8120
26 V A -0.2269
27 A A -1.2749
28 E A -2.3992
29 A A -1.5759
30 A A -1.4754
31 G A -2.4519
32 K A -3.0462
33 T A -1.7927
34 K A -2.2417
35 E A -1.7003
36 G A 0.1331
37 V A 1.8105
38 L A 1.9234
39 Y A 1.9561
40 V A 2.0563
41 G A 0.6706
42 S A -0.2168
43 K A -1.2198
44 T A -0.9759
45 K A -2.0076
46 E A -2.2987
47 G A -1.1224
48 V A 1.1047
49 V A 1.4386
50 H A 0.1921
51 G A 1.0517
52 V A 2.4095
53 A A 1.0080
54 T A 0.2445
55 V A 0.7634
56 A A -1.0379
57 E A -2.9313
58 K A -3.0261
59 T A -2.4166
60 K A -3.3756
61 E A -3.7722
62 Q A -2.6800
63 V A -0.5174
64 T A -1.1019
65 N A -1.2393
66 V A 0.9543
67 G A 1.0451
68 G A 0.9691
69 A A 1.6619
70 V A 2.9920
71 V A 3.3174
72 T A 2.0528
73 G A 2.1082
74 V A 2.9854
75 T A 1.4862
76 A A 0.9339
77 V A 1.6264
78 A A 0.4263
79 Q A -1.0137
80 K A -1.6150
81 T A -0.5787
82 V A 0.2745
83 E A -1.6449
84 G A -0.7461
85 A A 0.1460
86 G A -0.1486
87 S A 0.3473
88 I A 1.9228
89 A A 1.4279
90 A A 1.1683
91 A A 1.0390
92 T A 1.1423
93 G A 0.8266
94 F A 1.9556
95 V A 0.7714
96 K A -1.9913
97 K A -2.6507
98 D A -3.1762
99 Q A -2.6391
100 L A -0.7800
101 G A -1.9606
102 K A -3.0804
103 N A -3.6823
104 E A -4.0475
105 E A -3.5758
106 G A -2.2892
107 A A -1.6151
108 P A -1.8474
109 Q A -2.1233
110 E A -2.0283
111 G A -0.6195
112 I A 0.9260
113 L A 0.9064
114 E A -1.3124
115 D A -1.2542
116 M A 0.0469
117 P A -0.3035
118 V A 0.2340
119 D A -2.2095
120 P A -2.2856
121 D A -3.4685
122 N A -3.1333
123 E A -3.1145
124 A A -1.3157
125 Y A -0.0198
126 E A -1.0016
127 M A 0.1090
128 P A -0.9955
129 S A -1.9004
130 E A -2.5295
131 E A -2.8768
132 G A -1.9644
133 Y A -0.6980
134 Q A -1.7351
135 D A -1.9948
136 Y A -0.9252
137 E A -2.5261
138 P A -1.8755
139 E A -2.2304
140 A A -1.1562
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 -0.1859 4.3691 View CSV PDB
4.5 -0.3464 4.2454 View CSV PDB
5.0 -0.5468 4.1182 View CSV PDB
5.5 -0.7427 4.0043 View CSV PDB
6.0 -0.8853 4.1062 View CSV PDB
6.5 -0.9367 4.2709 View CSV PDB
7.0 -0.8964 4.4777 View CSV PDB
7.5 -0.796 4.7032 View CSV PDB
8.0 -0.6665 4.9353 View CSV PDB
8.5 -0.5216 5.1686 View CSV PDB
9.0 -0.3644 5.3996 View CSV PDB