Project name: 7abf39a987e63e7

Status: done

Started: 2025-12-30 05:02:00
Chain sequence(s) A: VVLAALLVGVQTQTQVQLRESGGGSVQPGGSLRLSCAASGIALSIGDMGWYRQTPGNERELVARITADGRTNYADSVKGRFTISRDDSKNAVYLEMNDLKPEDTAVYICHAKGGGTWSVHDNYWGQGTQVTVSS
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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7abf39a987e63e7/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)
Show buried residues
Minimal score value
-3.5418
Maximal score value
3.4011
Average score
-0.7625
Total score value
-102.1789
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 3.0414
2 V A 3.4011
3 L A 3.1089
4 A A 2.1579
5 A A 2.1595
6 L A 2.9862
7 L A 3.2962
8 V A 3.0688
9 G A 1.5819
10 V A 1.4960
11 Q A -0.6165
12 T A -0.6593
13 Q A -1.4515
14 T A -0.9145
15 Q A -1.4086
16 V A 0.0000
17 Q A -1.9234
18 L A 0.0000
19 R A -2.5042
20 E A -1.7042
21 S A -1.3698
22 G A -1.2035
23 G A -1.1982
24 G A -0.9353
25 S A -0.7837
26 V A -0.8918
27 Q A -1.8585
28 P A -1.9388
29 G A -1.8662
30 G A -1.4416
31 S A -1.6815
32 L A -1.4682
33 R A -2.4577
34 L A 0.0000
35 S A -1.1690
36 C A 0.0000
37 A A -1.6665
38 A A -1.2621
39 S A -1.2961
40 G A -0.4658
41 I A 1.4975
42 A A 1.1254
43 L A 2.0507
44 S A 0.6971
45 I A 0.0000
46 G A -0.6473
47 D A -1.2910
48 M A 0.0000
49 G A 0.0000
50 W A 0.0000
51 Y A -0.6464
52 R A -1.3847
53 Q A -2.1428
54 T A -1.7193
55 P A -1.1895
56 G A -1.7891
57 N A -3.0446
58 E A -3.5418
59 R A -3.0320
60 E A -2.1850
61 L A -0.9388
62 V A 0.0000
63 A A 0.0000
64 R A -1.0133
65 I A 0.0000
66 T A -1.8382
67 A A -1.7642
68 D A -2.5360
69 G A -2.4013
70 R A -2.9234
71 T A -1.9666
72 N A -2.0961
73 Y A -1.4540
74 A A -1.5420
75 D A -2.5153
76 S A -1.7136
77 V A 0.0000
78 K A -2.7544
79 G A -1.8947
80 R A -1.8241
81 F A 0.0000
82 T A -1.3068
83 I A 0.0000
84 S A -1.0286
85 R A -1.5305
86 D A -2.3000
87 D A -3.0155
88 S A -2.2472
89 K A -2.8641
90 N A -2.3117
91 A A 0.0000
92 V A 0.0000
93 Y A -0.8722
94 L A 0.0000
95 E A -2.0826
96 M A 0.0000
97 N A -2.1009
98 D A -2.4801
99 L A 0.0000
100 K A -2.2961
101 P A -1.8195
102 E A -2.2485
103 D A 0.0000
104 T A -1.1187
105 A A 0.0000
106 V A -0.6807
107 Y A 0.0000
108 I A 0.0000
109 C A 0.0000
110 H A 0.0000
111 A A 0.0000
112 K A -1.1819
113 G A 0.0000
114 G A 0.1312
115 G A 0.4598
116 T A 0.7937
117 W A 1.4484
118 S A 0.6456
119 V A 0.9006
120 H A -0.8131
121 D A -1.3842
122 N A -1.6703
123 Y A -0.9223
124 W A -0.4053
125 G A -1.1491
126 Q A -1.6332
127 G A -1.2456
128 T A -1.2823
129 Q A -1.3732
130 V A 0.0000
131 T A -1.0209
132 V A 0.0000
133 S A -1.1432
134 S A -0.7725
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 -0.5683 4.016 View CSV PDB
4.5 -0.6311 4.016 View CSV PDB
5.0 -0.7031 4.016 View CSV PDB
5.5 -0.7741 4.016 View CSV PDB
6.0 -0.8335 4.016 View CSV PDB
6.5 -0.8746 4.016 View CSV PDB
7.0 -0.8989 4.016 View CSV PDB
7.5 -0.9123 4.016 View CSV PDB
8.0 -0.9177 4.016 View CSV PDB
8.5 -0.9144 4.016 View CSV PDB
9.0 -0.9016 4.016 View CSV PDB