Project name: UvsY aggre

Status: done

Started: 2026-03-03 08:52:25
Chain sequence(s) A: HMRLEDLQEELKKDVFIDSTKLQYEAANNVMLYSKWLNKHSSIKKEMLRIEAQKKVALKARLDYYSGRGDGDEFSMDRYEKSEMKTVLSADKDVLKVDTSLQYWGILLDFCSGALDAIKSRGFAIKHIQDMRAFEA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:05:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b97c99d4f2f0e34/tmp/folded.pdb                (00:05:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:42)
Show buried residues
Minimal score value
-4.6646
Maximal score value
1.7876
Average score
-1.216
Total score value
-165.3713
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
0 H A -1.3140
1 M A -1.6717
2 R A -3.1082
3 L A -2.1185
4 E A -3.7973
5 D A -4.3722
6 L A 0.0000
7 Q A -4.0837
8 E A -4.6646
9 E A -4.0208
10 L A -2.6523
11 K A -2.9760
12 K A -2.5550
13 D A -1.0930
14 V A 0.2590
15 F A 1.3763
16 I A 0.6788
17 D A -0.8970
18 S A -0.9183
19 T A -1.2506
20 K A -1.9916
21 L A 0.0000
22 Q A -1.6914
23 Y A -0.2903
24 E A 0.0000
25 A A 0.0776
26 A A 0.5758
27 N A 0.8120
28 N A 0.0000
29 V A 1.7876
30 M A 1.4897
31 L A 0.0000
32 Y A 0.1184
33 S A -0.1236
34 K A -1.4331
35 W A 0.0000
36 L A -0.5331
37 N A -1.8655
38 K A -1.5982
39 H A -1.3207
40 S A -1.3828
41 S A -1.4418
42 I A 0.0000
43 K A -1.6502
44 K A -2.1340
45 E A -1.8155
46 M A -1.1526
47 L A -0.5806
48 R A -2.1836
49 I A -1.7552
50 E A -2.0385
51 A A -1.5132
52 Q A -1.8256
53 K A -2.1530
54 K A -2.1093
55 V A -0.6474
56 A A 0.0000
57 L A -1.0680
58 K A -1.7771
59 A A -1.3105
60 R A -0.9081
61 L A -0.7351
62 D A -1.8770
63 Y A -1.1187
64 Y A -0.9502
65 S A -1.4760
66 G A -1.5452
67 R A -2.4643
68 G A -2.5924
69 D A -3.0903
70 G A -2.6923
71 D A -2.9711
72 E A -2.3252
73 F A -0.5507
74 S A 0.0000
75 M A -0.1616
76 D A -2.0850
77 R A -2.9259
78 Y A -2.4306
79 E A -3.7356
80 K A -3.4987
81 S A -2.4934
82 E A -3.0549
83 M A 0.0000
84 K A -2.4663
85 T A -1.3886
86 V A -0.6946
87 L A 0.0000
88 S A -0.7969
89 A A -0.7147
90 D A 0.0000
91 K A -2.6240
92 D A -2.7719
93 V A 0.0000
94 L A -1.1675
95 K A -2.5828
96 V A 0.0000
97 D A -1.6529
98 T A -1.0928
99 S A -0.8629
100 L A 0.0000
101 Q A -0.9879
102 Y A 0.0425
103 W A -0.0580
104 G A -0.1122
105 I A 0.8939
106 L A 0.0000
107 L A -0.4400
108 D A -1.0564
109 F A -0.5824
110 C A 0.0000
111 S A -1.1708
112 G A -1.5266
113 A A 0.0000
114 L A -1.5217
115 D A -2.4419
116 A A -1.1629
117 I A 0.0000
118 K A -1.6889
119 S A -0.8819
120 R A 0.0000
121 G A 0.3002
122 F A 0.6457
123 A A -0.3070
124 I A 0.0000
125 K A -2.1916
126 H A -1.9802
127 I A -1.3944
128 Q A -2.6785
129 D A -2.7036
130 M A -0.8303
131 R A -1.6266
132 A A -0.5437
133 F A 0.6598
134 E A -1.2608
135 A A -0.5625
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 -1.2387 3.8747 View CSV PDB
4.5 -1.3566 3.7039 View CSV PDB
5.0 -1.4985 3.4591 View CSV PDB
5.5 -1.635 3.1682 View CSV PDB
6.0 -1.7326 2.8675 View CSV PDB
6.5 -1.77 2.9002 View CSV PDB
7.0 -1.7512 3.0003 View CSV PDB
7.5 -1.6951 3.1393 View CSV PDB
8.0 -1.6175 3.3045 View CSV PDB
8.5 -1.5228 3.4949 View CSV PDB
9.0 -1.4078 3.7064 View CSV PDB