Project name: 654f84505783b65

Status: done

Started: 2025-12-30 05:06:14
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQTGGSLNLSCAVSGRTSNLAALGWFRQSIGKEREFVAAIAMTFEGTYYADSVKGRFTVFRDNAKNTHYLQMNSLKPEDTAVYYCAVSYRWLNTRPVDYHTWGQGTQVTVSS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/654f84505783b65/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)
Show buried residues
Minimal score value
-3.0094
Maximal score value
3.4112
Average score
-0.439
Total score value
-59.262
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 3.0597
2 V A 3.4112
3 L A 3.1337
4 A A 2.1880
5 A A 1.7789
6 L A 2.1374
7 L A 1.9103
8 Q A 0.1926
9 G A 0.2838
10 V A 0.7696
11 Q A -1.3210
12 A A -1.4834
13 Q A -2.1561
14 V A 0.0000
15 Q A -1.5829
16 L A 0.0000
17 V A 1.0972
18 E A 0.1501
19 S A -0.5087
20 G A -1.0370
21 G A -0.7137
22 G A -0.0284
23 L A 0.9684
24 V A 0.0000
25 Q A -1.3227
26 T A -1.3997
27 G A -1.2688
28 G A -0.8585
29 S A -1.0594
30 L A -0.5821
31 N A -1.4182
32 L A 0.0000
33 S A -0.1507
34 C A 0.0000
35 A A -0.3003
36 V A 0.0000
37 S A -1.4442
38 G A -2.2123
39 R A -3.0094
40 T A -1.7038
41 S A -1.2346
42 N A -1.5684
43 L A 0.0000
44 A A -0.0492
45 A A 0.0000
46 L A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -1.0722
52 S A -0.5348
53 I A 1.0956
54 G A -0.5079
55 K A -1.8513
56 E A -2.6291
57 R A -1.8961
58 E A -1.7374
59 F A -0.9792
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 I A 0.0000
64 A A 0.0000
65 M A -0.1700
66 T A 0.0597
67 F A 0.3124
68 E A -1.2247
69 G A -0.2033
70 T A 0.4507
71 Y A 0.7541
72 Y A -0.2216
73 A A -1.0506
74 D A -2.3336
75 S A -1.5635
76 V A 0.0000
77 K A -2.4942
78 G A -1.7506
79 R A -1.3599
80 F A 0.0000
81 T A -0.4850
82 V A 0.0000
83 F A 0.0354
84 R A -1.2013
85 D A -2.0093
86 N A -2.4013
87 A A -1.8574
88 K A -2.7336
89 N A -2.3276
90 T A -1.2855
91 H A 0.0000
92 Y A -0.2856
93 L A 0.0000
94 Q A -0.9574
95 M A 0.0000
96 N A -1.2067
97 S A -1.0397
98 L A 0.0000
99 K A -1.9552
100 P A -1.7449
101 E A -2.1845
102 D A 0.0000
103 T A -0.5774
104 A A 0.0000
105 V A -0.1203
106 Y A 0.0000
107 Y A -0.1169
108 C A 0.0000
109 A A 0.0000
110 V A 0.0000
111 S A 0.0000
112 Y A 0.0084
113 R A -1.0110
114 W A 0.2757
115 L A 0.8651
116 N A 0.0000
117 T A -0.2881
118 R A -1.4057
119 P A -0.6638
120 V A 0.8355
121 D A -0.1424
122 Y A 0.0000
123 H A 0.0311
124 T A -0.5312
125 W A -0.1299
126 G A -0.2149
127 Q A -0.8937
128 G A -0.5484
129 T A 0.0000
130 Q A -1.0293
131 V A 0.0000
132 T A -0.3069
133 V A 0.0000
134 S A -0.5847
135 S A -0.8335
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 -0.3557 3.7903 View CSV PDB
4.5 -0.3858 3.7903 View CSV PDB
5.0 -0.4223 3.7903 View CSV PDB
5.5 -0.4578 3.7903 View CSV PDB
6.0 -0.4837 3.7903 View CSV PDB
6.5 -0.4946 3.7903 View CSV PDB
7.0 -0.4909 3.7903 View CSV PDB
7.5 -0.4772 3.7903 View CSV PDB
8.0 -0.4576 3.7903 View CSV PDB
8.5 -0.4336 3.7903 View CSV PDB
9.0 -0.4057 3.7903 View CSV PDB