Project name: c48db2cd2724bc7

Status: done

Started: 2026-01-29 00:21:56
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c48db2cd2724bc7/tmp/folded.pdb                (00:03:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:16)
Show buried residues
Minimal score value
-3.857
Maximal score value
3.2227
Average score
-0.7397
Total score value
-103.561
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 1.2674
2 D A -0.0555
3 V A 1.8312
4 F A 2.4880
5 M A 1.0471
6 K A -0.7925
7 G A -0.6165
8 L A -0.0834
9 S A -1.6927
10 K A -2.8584
11 A A -1.6658
12 K A -2.2024
13 E A -2.4544
14 G A -1.1456
15 V A 0.2978
16 V A -0.2311
17 A A -1.0397
18 A A -1.0775
19 A A -1.4485
20 E A -2.9444
21 K A -3.0648
22 T A -2.3682
23 K A -3.2045
24 Q A -3.1557
25 G A -1.9134
26 V A -0.4711
27 A A -1.3470
28 E A -2.4652
29 A A -1.6471
30 A A -1.5320
31 G A -2.3166
32 K A -2.8948
33 T A -1.8281
34 K A -2.2776
35 E A -1.8360
36 G A -0.0650
37 V A 1.5220
38 L A 1.6047
39 Y A 1.6222
40 V A 1.4505
41 G A 0.3181
42 S A -0.5403
43 K A -1.5507
44 T A -1.2239
45 K A -2.1358
46 E A -2.3512
47 G A -1.1277
48 V A 1.0599
49 V A 1.4463
50 H A 0.2369
51 G A 1.0572
52 V A 2.3812
53 A A 0.9615
54 T A 0.1749
55 V A 0.7429
56 A A -1.0368
57 E A -2.9301
58 K A -3.0954
59 T A -2.4624
60 K A -3.3543
61 E A -3.7654
62 Q A -2.6401
63 V A -0.4501
64 T A -1.0319
65 N A -0.9396
66 V A 1.2030
67 G A 1.1109
68 G A 1.0410
69 A A 1.7500
70 V A 3.0467
71 V A 3.2227
72 T A 2.0828
73 G A 2.0649
74 V A 2.9617
75 T A 1.4524
76 A A 1.0487
77 V A 1.5784
78 A A 0.3809
79 Q A -1.1501
80 K A -1.6770
81 T A -0.6186
82 V A 0.2330
83 E A -1.6668
84 G A -0.7627
85 A A 0.1518
86 G A 0.2783
87 S A 0.3589
88 I A 1.9642
89 A A 1.5383
90 A A 1.3754
91 A A 1.1227
92 T A 1.1599
93 G A 0.8449
94 F A 2.1008
95 V A 0.9892
96 K A -1.8919
97 K A -2.7311
98 D A -3.1327
99 Q A -2.3284
100 L A -0.3674
101 G A -1.2757
102 K A -2.7219
103 N A -3.5805
104 E A -3.8570
105 E A -3.1768
106 G A -1.7601
107 A A -0.9056
108 P A -1.2776
109 Q A -2.3022
110 E A -2.0987
111 G A -0.6210
112 I A 1.4265
113 L A 1.0184
114 E A -1.2242
115 D A -1.3740
116 M A 0.0342
117 P A -0.0772
118 V A 0.5581
119 D A -1.6183
120 P A -2.0642
121 D A -3.2108
122 N A -3.1803
123 E A -2.7084
124 A A -1.1247
125 Y A 0.0716
126 E A -0.9608
127 M A 0.0920
128 P A -0.8916
129 S A -1.7211
130 E A -2.6931
131 E A -2.8877
132 G A -1.7696
133 Y A -0.4180
134 Q A -1.6526
135 D A -1.9859
136 Y A -0.8810
137 E A -2.4304
138 P A -1.8669
139 E A -2.2373
140 A A -1.1200
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 -0.2312 4.7646 View CSV PDB
4.5 -0.3737 4.6432 View CSV PDB
5.0 -0.5542 4.5206 View CSV PDB
5.5 -0.7324 4.4127 View CSV PDB
6.0 -0.8621 4.3388 View CSV PDB
6.5 -0.91 4.4168 View CSV PDB
7.0 -0.8734 4.5842 View CSV PDB
7.5 -0.7774 4.7806 View CSV PDB
8.0 -0.6493 4.9889 View CSV PDB
8.5 -0.5038 5.2011 View CSV PDB
9.0 -0.3454 5.4129 View CSV PDB