Project name: a3c631dc330a210

Status: done

Started: 2026-02-10 09:09:03
Chain sequence(s) A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a3c631dc330a210/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:15)
Show buried residues
Minimal score value
-4.112
Maximal score value
1.5163
Average score
-0.9916
Total score value
-128.9126
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 K A -1.6093
2 V A 0.0440
3 F A 0.0000
4 E A -2.1313
5 R A -1.9833
6 C A -1.4448
7 E A -1.6623
8 L A 0.0000
9 A A 0.0000
10 R A -1.7240
11 T A -1.4122
12 L A 0.0000
13 K A -2.1685
14 R A -2.4062
15 L A -1.1583
16 G A -1.3992
17 M A 0.0000
18 D A -2.0596
19 G A -1.7320
20 Y A -1.7251
21 R A -2.6493
22 G A -1.6467
23 I A 0.0000
24 S A -1.2624
25 L A 0.0000
26 A A -1.1483
27 N A -1.0947
28 W A 0.0000
29 M A 0.0000
30 C A 0.0000
31 L A 0.0000
32 A A 0.0000
33 K A -0.9626
34 W A -0.3267
35 E A -0.1694
36 S A -0.6644
37 G A -0.5995
38 Y A 0.0000
39 N A -1.0173
40 T A 0.0000
41 R A -2.0797
42 A A -1.1623
43 T A -0.8965
44 N A -0.8341
45 Y A -0.1417
46 N A -1.1720
47 A A -1.1062
48 G A -1.5477
49 D A -2.4559
50 R A -2.5205
51 S A 0.0000
52 T A -1.0972
53 D A -0.6007
54 Y A -0.5059
55 G A 0.0000
56 I A 0.0000
57 F A 0.0000
58 Q A 0.0000
59 I A 0.0000
60 N A -0.4156
61 S A 0.0000
62 R A -0.5847
63 Y A 1.2273
64 W A 0.2601
65 C A 0.0000
66 N A -1.3058
67 D A -1.8048
68 G A -1.9138
69 K A -2.6065
70 T A 0.0000
71 P A -1.3349
72 G A -0.2974
73 A A 0.0308
74 V A 1.5163
75 N A 0.1391
76 A A 0.2076
77 C A -0.3839
78 H A -0.8126
79 L A -0.6957
80 S A -0.8168
81 C A 0.0000
82 S A -0.5245
83 A A -0.6624
84 L A 0.0000
85 L A -1.2223
86 Q A -2.2737
87 D A -2.9616
88 N A -2.5092
89 I A 0.0000
90 A A -0.8705
91 D A -0.8988
92 A A 0.0000
93 V A 0.0000
94 A A -0.4334
95 C A 0.0000
96 A A 0.0000
97 K A -1.5994
98 R A -1.7553
99 V A 0.0000
100 V A 0.0000
101 R A -3.0777
102 D A -2.2916
103 P A -1.4862
104 Q A -1.6205
105 G A -2.1099
106 I A 0.0000
107 R A -1.9216
108 A A -0.7346
109 W A 0.0000
110 V A 0.5022
111 A A -0.4395
112 W A -1.2436
113 R A -2.3698
114 N A -2.3604
115 R A -2.4066
116 C A 0.0000
117 Q A -2.8371
118 N A -3.1768
119 R A -4.1120
120 D A -3.8066
121 V A -2.9470
122 R A -3.3354
123 Q A -2.7141
124 Y A -1.7698
125 V A -1.3692
126 Q A -2.1241
127 G A -1.1728
128 C A 0.0000
129 G A -0.3994
130 V A -0.0523
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 -1.1911 1.5997 View CSV PDB
4.5 -1.2438 1.6013 View CSV PDB
5.0 -1.3 1.606 View CSV PDB
5.5 -1.3544 1.6186 View CSV PDB
6.0 -1.4007 1.6445 View CSV PDB
6.5 -1.4347 1.6801 View CSV PDB
7.0 -1.4578 1.7113 View CSV PDB
7.5 -1.4736 1.729 View CSV PDB
8.0 -1.4818 1.7362 View CSV PDB
8.5 -1.4801 1.7384 View CSV PDB
9.0 -1.4681 1.7381 View CSV PDB