Project name: e5e245ea5f44af4

Status: done

Started: 2025-11-06 14:06:08
Chain sequence(s) A: QQAIQEAIQKMIELVQKMKKDMEEALCKIKKLVQKVKEDIEKDGGNQEDARKKLEEVKERIKKLLEELKKRLQEFECEVKKLLQELKQQGGSCIIKKLIDQAKKIAEKLAEQIKKLIKEVEEKARKLLEQAEKIARCLE
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                                          (00:09:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5e245ea5f44af4/tmp/folded.pdb                (00:09:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:41)
Show buried residues
Minimal score value
-4.7777
Maximal score value
0.4872
Average score
-2.4272
Total score value
-337.3781
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 Q A -2.1938
2 Q A -2.6504
3 A A -2.3043
4 I A 0.0000
5 Q A -3.0690
6 E A -3.2494
7 A A -2.1954
8 I A -1.4955
9 Q A -2.0365
10 K A -1.9961
11 M A 0.0000
12 I A -0.6041
13 E A -1.8520
14 L A -1.4220
15 V A 0.0000
16 Q A -2.7042
17 K A -3.2131
18 M A 0.0000
19 K A -3.2799
20 K A -4.2343
21 D A -3.6281
22 M A 0.0000
23 E A -3.8031
24 E A -3.7108
25 A A 0.0000
26 L A -2.1812
27 C A -1.9711
28 K A -2.4383
29 I A 0.0000
30 K A -2.6644
31 K A -3.2263
32 L A -2.6537
33 V A 0.0000
34 Q A -3.4159
35 K A -3.7414
36 V A 0.0000
37 K A -3.1563
38 E A -3.8614
39 D A -3.5223
40 I A 0.0000
41 E A -3.9669
42 K A -3.9624
43 D A -3.8886
44 G A -2.5835
45 G A -2.6123
46 N A -3.2133
47 Q A -3.6294
48 E A -3.9344
49 D A -4.1519
50 A A 0.0000
51 R A -4.2549
52 K A -4.5854
53 K A -4.0468
54 L A 0.0000
55 E A -4.7700
56 E A -4.7777
57 V A 0.0000
58 K A -4.1958
59 E A -4.5659
60 R A -4.4317
61 I A 0.0000
62 K A -4.0737
63 K A -3.8483
64 L A -2.8389
65 L A -3.1300
66 E A -4.1069
67 E A -3.5224
68 L A 0.0000
69 K A -4.0533
70 K A -4.4322
71 R A -3.7633
72 L A 0.0000
73 Q A -3.6994
74 E A -3.9156
75 F A 0.0000
76 E A -3.1034
77 C A -2.6480
78 E A -3.0302
79 V A 0.0000
80 K A -3.7839
81 K A -3.8709
82 L A -2.7426
83 L A 0.0000
84 Q A -4.0671
85 E A -4.0284
86 L A 0.0000
87 K A -3.6888
88 Q A -3.2315
89 Q A -2.8053
90 G A -1.7831
91 G A -0.9349
92 S A -0.1333
93 C A 0.4872
94 I A 0.4023
95 I A -0.8821
96 K A -2.0505
97 K A -2.3141
98 L A -1.7882
99 I A 0.0000
100 D A -3.3565
101 Q A -2.8935
102 A A 0.0000
103 K A -3.3225
104 K A -3.5802
105 I A -2.2568
106 A A -2.7337
107 E A -4.0184
108 K A -3.8644
109 L A -2.8243
110 A A 0.0000
111 E A -3.8703
112 Q A -3.2671
113 I A 0.0000
114 K A -3.5912
115 K A -3.6738
116 L A -2.9284
117 I A 0.0000
118 K A -4.0001
119 E A -3.8340
120 V A 0.0000
121 E A -3.8906
122 E A -4.3462
123 K A -3.7096
124 A A 0.0000
125 R A -4.3157
126 K A -3.9952
127 L A -2.9350
128 L A -3.0759
129 E A -3.5962
130 Q A -2.9066
131 A A 0.0000
132 E A -2.8708
133 K A -2.6135
134 I A -1.7531
135 A A 0.0000
136 R A -2.0624
137 C A -0.6865
138 L A -1.2328
139 E A -1.9468
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 -2.852 0.8381 View CSV PDB
4.5 -2.9929 0.8436 View CSV PDB
5.0 -3.185 0.8602 View CSV PDB
5.5 -3.3754 0.9049 View CSV PDB
6.0 -3.4969 1.0028 View CSV PDB
6.5 -3.5006 1.1634 View CSV PDB
7.0 -3.3824 1.3674 View CSV PDB
7.5 -3.1762 1.5912 View CSV PDB
8.0 -2.9248 1.8221 View CSV PDB
8.5 -2.654 2.0544 View CSV PDB
9.0 -2.3745 2.2847 View CSV PDB