Project name: ATPase 7

Status: done

Started: 2026-02-12 14:07:28
Chain sequence(s) A: MVLVYGIGTGGARIAAALARAFPDRVRVVVVVSDPAEAEALRAENPLIDELIVEGPVGKTLAGLERARAARRPGERLLVFERLDGARDPAGPAAVAALAAEGATVIGTTRDPAAIARALALAEEAIAAGRGFLHRTE
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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/305e590d4ae6b98/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.3414
Maximal score value
0.8477
Average score
-0.8841
Total score value
-121.1191
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 -0.2964
2 V A 0.0000
3 L A 0.0000
4 V A 0.0000
5 Y A 0.0000
6 G A 0.0000
7 I A 0.0000
8 G A 0.0000
9 T A -1.0656
10 G A -1.5333
11 G A 0.0000
12 A A 0.0000
13 R A -1.7733
14 I A 0.0000
15 A A 0.0000
16 A A -1.4302
17 A A -0.8941
18 L A 0.0000
19 A A 0.0000
20 R A -1.8213
21 A A -1.3380
22 F A -1.5601
23 P A -1.8002
24 D A -2.7071
25 R A -2.2361
26 V A 0.0000
27 R A 0.0000
28 V A 0.0000
29 V A 0.0000
30 V A 0.0000
31 V A 0.0000
32 V A 0.0000
33 S A -0.6049
34 D A -1.7732
35 P A -1.2004
36 A A -1.2288
37 E A -1.4895
38 A A 0.0000
39 E A -2.4536
40 A A -1.8190
41 L A -1.7214
42 R A -2.0019
43 A A -1.5984
44 E A -2.1461
45 N A 0.0000
46 P A -1.0260
47 L A -0.5392
48 I A 0.0000
49 D A -1.8224
50 E A -1.2440
51 L A -0.4042
52 I A 0.5830
53 V A 0.4459
54 E A -0.1265
55 G A -0.1714
56 P A -0.1671
57 V A 0.8477
58 G A 0.0833
59 K A -0.2884
60 T A 0.0000
61 L A -0.3134
62 A A -0.7859
63 G A 0.0000
64 L A 0.0000
65 E A -2.4818
66 R A -2.0349
67 A A 0.0000
68 R A -2.7392
69 A A -1.9556
70 A A -2.0293
71 R A -2.8908
72 R A -2.8319
73 P A -1.6410
74 G A -1.1563
75 E A 0.0000
76 R A -1.2408
77 L A 0.0000
78 L A 0.0000
79 V A 0.0000
80 F A 0.0000
81 E A 0.0000
82 R A -2.7281
83 L A 0.0000
84 D A -2.9039
85 G A -1.8719
86 A A -1.4912
87 R A -1.8786
88 D A 0.0000
89 P A -1.0203
90 A A -0.4637
91 G A 0.0000
92 P A -0.6395
93 A A 0.0103
94 A A -0.1119
95 V A 0.0000
96 A A -0.0881
97 A A -0.4560
98 L A 0.0000
99 A A -0.6837
100 A A -0.8416
101 E A -1.9858
102 G A -1.6952
103 A A 0.0000
104 T A 0.0000
105 V A 0.0000
106 I A 0.0000
107 G A 0.0000
108 T A 0.0000
109 T A -2.4027
110 R A -3.0803
111 D A -3.1708
112 P A -1.7649
113 A A -1.4423
114 A A 0.0000
115 I A -1.5798
116 A A -0.8256
117 R A -2.2308
118 A A 0.0000
119 L A -0.7931
120 A A -1.1087
121 L A -1.0069
122 A A 0.0000
123 E A -1.9537
124 E A -2.3732
125 A A 0.0000
126 I A -1.2507
127 A A -1.2726
128 A A -1.2573
129 G A -1.3437
130 R A -2.2834
131 G A -1.2582
132 F A -0.2084
133 L A 0.2130
134 H A -1.1644
135 R A -2.9469
136 T A 0.0000
137 E A -3.3414
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4936 2.1754 View CSV PDB
4.5 -0.5773 1.936 View CSV PDB
5.0 -0.6834 1.7055 View CSV PDB
5.5 -0.799 1.7055 View CSV PDB
6.0 -0.9117 1.7055 View CSV PDB
6.5 -1.0097 1.7055 View CSV PDB
7.0 -1.0855 1.7055 View CSV PDB
7.5 -1.14 1.7055 View CSV PDB
8.0 -1.1797 1.7055 View CSV PDB
8.5 -1.2084 1.7055 View CSV PDB
9.0 -1.2265 1.7055 View CSV PDB