Project name: a0482a8867e8529

Status: done

Started: 2025-12-30 05:22:45
Chain sequence(s) A: VVLAALLQGVHTQAQVLESGGGLVSPGGSLRLSCVASESIFSGNPMAWYRQTPGKQREAVATVDTDGTTTYIDSVKGRFAISREDAQNSVYLQMNNLKPEDTGTYYCYRATLTAFITDWGRGTQVTVSS
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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0482a8867e8529/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-3.0094
Maximal score value
3.4072
Average score
-0.6035
Total score value
-77.8466
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 V A 3.0450
2 V A 3.4072
3 L A 3.1176
4 A A 2.1753
5 A A 1.7613
6 L A 2.1140
7 L A 1.8671
8 Q A 0.1353
9 G A 0.1805
10 V A 0.7813
11 H A -0.8242
12 T A -0.8265
13 Q A -1.7327
14 A A -1.7194
15 Q A -1.3023
16 V A -0.0415
17 L A 1.4334
18 E A 0.0000
19 S A -0.4178
20 G A -1.0809
21 G A -0.7943
22 G A 0.0062
23 L A 1.2586
24 V A 0.4938
25 S A -0.4148
26 P A -1.2490
27 G A -1.5717
28 G A -1.0308
29 S A -1.6478
30 L A -1.2400
31 R A -2.3163
32 L A 0.0000
33 S A -0.1951
34 C A 0.0000
35 V A 1.0300
36 A A 0.0000
37 S A -1.1500
38 E A -2.4563
39 S A -1.6184
40 I A 0.0000
41 F A 0.0000
42 S A -1.6482
43 G A -1.5703
44 N A -1.2311
45 P A -1.3303
46 M A 0.0000
47 A A 0.0000
48 W A 0.0000
49 Y A 0.0000
50 R A 0.0000
51 Q A -1.8161
52 T A -1.8041
53 P A -1.3430
54 G A -1.7870
55 K A -2.9684
56 Q A -2.8210
57 R A -2.3206
58 E A -1.7913
59 A A -0.4762
60 V A 0.0000
61 A A 0.0000
62 T A -0.3444
63 V A 0.0000
64 D A -2.0042
65 T A -2.0231
66 D A -2.3995
67 G A -1.7857
68 T A -1.1781
69 T A -0.6735
70 T A -0.4863
71 Y A -0.6411
72 I A -0.8918
73 D A -2.2545
74 S A -1.6558
75 V A 0.0000
76 K A -2.4952
77 G A -1.9328
78 R A -2.1465
79 F A 0.0000
80 A A -1.0035
81 I A 0.0000
82 S A -0.8727
83 R A -1.7648
84 E A -2.0769
85 D A -3.0094
86 A A -1.7285
87 Q A -2.1268
88 N A -1.9070
89 S A 0.0000
90 V A 0.0000
91 Y A -0.5184
92 L A 0.0000
93 Q A -1.7087
94 M A 0.0000
95 N A -2.6329
96 N A -2.4371
97 L A 0.0000
98 K A -2.1607
99 P A -1.6268
100 E A -2.2490
101 D A 0.0000
102 T A -0.9322
103 G A 0.0000
104 T A -0.9447
105 Y A 0.0000
106 Y A -0.3759
107 C A 0.0000
108 Y A 0.0000
109 R A -0.7570
110 A A -0.1980
111 T A 0.7914
112 L A 1.7223
113 T A 1.3553
114 A A 1.3084
115 F A 1.9973
116 I A 0.7512
117 T A -0.1908
118 D A -1.8339
119 W A -1.0817
120 G A -1.0233
121 R A -1.9245
122 G A 0.0000
123 T A 0.0000
124 Q A -1.2591
125 V A 0.0000
126 T A -0.1814
127 V A 0.0000
128 S A -0.4060
129 S A -0.1975
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 -0.2831 5.0266 View CSV PDB
4.5 -0.3473 4.9864 View CSV PDB
5.0 -0.4193 4.9365 View CSV PDB
5.5 -0.4901 4.8824 View CSV PDB
6.0 -0.5509 4.8268 View CSV PDB
6.5 -0.5956 4.7708 View CSV PDB
7.0 -0.6248 4.7148 View CSV PDB
7.5 -0.6433 4.6592 View CSV PDB
8.0 -0.6528 4.605 View CSV PDB
8.5 -0.652 4.5546 View CSV PDB
9.0 -0.6413 4.5133 View CSV PDB