Project name: ATPase1

Status: done

Started: 2026-02-11 17:28:41
Chain sequence(s) A: MEFTRLSKNLWRASEETLVLYSVGKTLKKVGVRAVLTPEQLAKAEALLREERKRLAERFRALGVRALVEVVVKHSYMPEEEAKRLIELRERLTREAAPDIVVRTVVVDETTPEEEVRARAAAAGEAALAEAAARRAAA
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcb14db5890209c/tmp/folded.pdb                (00:04:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:04)
Show buried residues
Minimal score value
-4.7488
Maximal score value
1.1234
Average score
-1.3421
Total score value
-185.2103
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 -0.1430
2 E A -1.5617
3 F A -1.0102
4 T A -1.0811
5 R A -2.1211
6 L A -0.6940
7 S A -1.2692
8 K A -2.0847
9 N A -0.9955
10 L A 0.0000
11 W A -0.9660
12 R A -1.1947
13 A A -1.3156
14 S A -1.4876
15 E A -2.2077
16 E A -1.7151
17 T A 0.0000
18 L A 0.0000
19 V A 0.0000
20 L A 0.1596
21 Y A 0.5373
22 S A 0.7206
23 V A 1.1234
24 G A -0.4424
25 K A -2.0473
26 T A 0.0000
27 L A 0.0000
28 K A -2.6893
29 K A -2.7380
30 V A 0.0000
31 G A -1.2470
32 V A -0.4162
33 R A -0.5432
34 A A 0.4401
35 V A 0.8829
36 L A 0.0000
37 T A -0.7572
38 P A -1.1518
39 E A -2.2715
40 Q A -1.6487
41 L A -0.9239
42 A A -1.4336
43 K A -2.1083
44 A A 0.0000
45 E A -1.8793
46 A A -1.8333
47 L A -1.9383
48 L A 0.0000
49 R A -4.3077
50 E A -4.3017
51 E A -3.9212
52 R A 0.0000
53 K A -4.7488
54 R A -4.5932
55 L A 0.0000
56 A A 0.0000
57 E A -4.0698
58 R A -3.5808
59 F A 0.0000
60 R A -3.1409
61 A A -1.7230
62 L A -1.3215
63 G A -1.4890
64 V A 0.0000
65 R A -1.3295
66 A A 0.0000
67 L A 0.0000
68 V A 0.0000
69 E A 0.0000
70 V A 0.0000
71 V A 0.0000
72 V A -0.6273
73 K A -2.2037
74 H A -1.3042
75 S A -0.7493
76 Y A 0.5359
77 M A 0.0000
78 P A -1.5889
79 E A -3.4348
80 E A -3.3755
81 E A 0.0000
82 A A -2.2753
83 K A -3.4073
84 R A -2.9560
85 L A -1.7079
86 I A -1.6097
87 E A -2.2369
88 L A -1.9460
89 R A -1.8606
90 E A -2.0759
91 R A -3.1379
92 L A -3.1934
93 T A 0.0000
94 R A -2.7331
95 E A -3.4185
96 A A -3.3882
97 A A 0.0000
98 P A -2.1197
99 D A -2.8781
100 I A 0.0000
101 V A 0.0000
102 V A 0.0000
103 R A -0.4950
104 T A -0.3877
105 V A 0.0000
106 V A -0.1855
107 V A 0.0000
108 D A -2.3651
109 E A -2.8694
110 T A -1.5506
111 T A -1.9752
112 P A -2.6572
113 E A -3.8304
114 E A -3.8491
115 E A -3.6091
116 V A 0.0000
117 R A -3.0476
118 A A -2.1667
119 R A -2.2836
120 A A 0.0000
121 A A -1.2468
122 A A -1.0863
123 A A -1.0480
124 G A 0.0000
125 E A -1.8017
126 A A -0.9390
127 A A 0.0000
128 L A -0.7914
129 A A -0.7199
130 E A -1.2982
131 A A 0.0000
132 A A -1.1189
133 A A -1.2974
134 R A -2.5248
135 R A -2.6920
136 A A -1.2631
137 A A -0.9318
138 A A -0.9068
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 -1.5452 1.3066 View CSV PDB
4.5 -1.6594 1.148 View CSV PDB
5.0 -1.8108 0.9466 View CSV PDB
5.5 -1.9693 0.7411 View CSV PDB
6.0 -2.1016 0.5919 View CSV PDB
6.5 -2.1807 0.5566 View CSV PDB
7.0 -2.1983 0.6089 View CSV PDB
7.5 -2.17 0.8133 View CSV PDB
8.0 -2.118 1.0219 View CSV PDB
8.5 -2.055 1.2309 View CSV PDB
9.0 -1.9864 1.4363 View CSV PDB