Project name: 882066a9711b3cb

Status: done

Started: 2025-12-30 05:39:22
Chain sequence(s) A: VVLAALLQCVQAQVQLVESGGGTVQAGDSLRLSCAASGRTFSMFVVAWFRQPPGKEREFVSAISWAGEHTYYSDSVKGRFTISRDNTKKMVYLQMNSLNPEDTALYYCAAEGRTYYSGLLDPKSVHDYDIWGQGTQVTVSS
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/882066a9711b3cb/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-3.3526
Maximal score value
3.4065
Average score
-0.5859
Total score value
-82.6153
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 3.0472
2 V A 3.4065
3 L A 3.1226
4 A A 2.1743
5 A A 1.7754
6 L A 2.2794
7 L A 2.2098
8 Q A 0.7518
9 C A 1.3080
10 V A 1.2437
11 Q A -0.7840
12 A A -0.9714
13 Q A -1.6952
14 V A -1.4303
15 Q A -1.0790
16 L A 0.0000
17 V A 1.2092
18 E A 0.0000
19 S A -0.4936
20 G A -1.0943
21 G A -1.1219
22 G A -0.8363
23 T A -0.5453
24 V A -0.8184
25 Q A -1.6409
26 A A -1.5654
27 G A -1.4413
28 D A -1.5091
29 S A -1.4272
30 L A -1.2381
31 R A -1.8567
32 L A 0.0000
33 S A -0.2674
34 C A 0.0000
35 A A -0.0774
36 A A 0.0000
37 S A -1.0941
38 G A -1.7492
39 R A -2.2168
40 T A -0.9667
41 F A 0.0000
42 S A -0.5570
43 M A 0.1983
44 F A 0.0000
45 V A 0.0000
46 V A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.0218
52 P A 0.0000
53 P A -1.5845
54 G A -1.9189
55 K A -3.2493
56 E A -3.3526
57 R A -2.2268
58 E A -1.9233
59 F A -0.8819
60 V A 0.0000
61 S A 0.0000
62 A A 0.0000
63 I A 0.0000
64 S A 0.0000
65 W A 0.2120
66 A A -0.5732
67 G A -1.3386
68 E A -2.2435
69 H A -1.6600
70 T A -0.6960
71 Y A -0.3940
72 Y A -0.9031
73 S A -1.6072
74 D A -2.4601
75 S A -1.7867
76 V A 0.0000
77 K A -2.5834
78 G A -1.7867
79 R A -1.5683
80 F A 0.0000
81 T A -0.7629
82 I A 0.0000
83 S A -0.6443
84 R A -1.1291
85 D A -1.6993
86 N A -1.6457
87 T A -1.5991
88 K A -2.4338
89 K A -2.2020
90 M A -0.9994
91 V A 0.0000
92 Y A -0.4778
93 L A 0.0000
94 Q A -1.0965
95 M A 0.0000
96 N A -1.5188
97 S A -1.2401
98 L A 0.0000
99 N A -1.6832
100 P A -1.5419
101 E A -2.1054
102 D A 0.0000
103 T A -1.0437
104 A A 0.0000
105 L A -0.6363
106 Y A 0.0000
107 Y A -0.1988
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 E A 0.0000
112 G A -1.3056
113 R A -1.3105
114 T A 0.1582
115 Y A 1.5125
116 Y A 1.8028
117 S A 0.9051
118 G A 0.6821
119 L A 1.3266
120 L A -0.0429
121 D A -1.1804
122 P A -0.9704
123 K A -1.9704
124 S A -1.3648
125 V A -1.0506
126 H A -1.5802
127 D A -1.5522
128 Y A 0.0000
129 D A -2.1237
130 I A -1.0676
131 W A -0.2767
132 G A -0.0913
133 Q A -0.8702
134 G A -0.5418
135 T A -0.7331
136 Q A -1.3433
137 V A 0.0000
138 T A -0.8559
139 V A 0.0000
140 S A -1.0686
141 S A -0.7456
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 -0.5268 3.7782 View CSV PDB
4.5 -0.5717 3.7782 View CSV PDB
5.0 -0.624 3.7782 View CSV PDB
5.5 -0.6737 3.7782 View CSV PDB
6.0 -0.7091 3.7782 View CSV PDB
6.5 -0.7223 3.7782 View CSV PDB
7.0 -0.7161 3.7782 View CSV PDB
7.5 -0.6996 3.7782 View CSV PDB
8.0 -0.6781 3.7782 View CSV PDB
8.5 -0.6512 3.7782 View CSV PDB
9.0 -0.6174 3.7782 View CSV PDB