Project name: ecc295c4673af70

Status: done

Started: 2026-05-08 12:20:17
Chain sequence(s) A: VLSMEDKSNVKAIWGKASGHLEEYGAEALERMFCAYPQTKIYFPHFDMSHNSAQIRAHGKKVFSALHEAVNHIDDLPGALCRLSELHAHSLRVDPVNFKFLAHCVLVVFAIHHPSALSPEIHASLDKFLCAVSAVLTSKYR
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ecc295c4673af70/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues
Minimal score value
-3.1452
Maximal score value
1.6198
Average score
-0.7239
Total score value
-102.0709
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 1.6198
2 L A 0.3926
3 S A 0.1558
4 M A 0.0108
5 E A -1.9154
6 D A -1.4777
7 K A -1.3740
8 S A -1.2917
9 N A -1.5581
10 V A 0.0000
11 K A -2.3556
12 A A -1.1723
13 I A 0.0000
14 W A 0.0000
15 G A -1.4238
16 K A -1.5795
17 A A 0.0000
18 S A -1.0168
19 G A -1.2452
20 H A -1.6974
21 L A -1.7283
22 E A -2.4952
23 E A -2.6809
24 Y A 0.0000
25 G A 0.0000
26 A A 0.0000
27 E A -1.3830
28 A A 0.0000
29 L A 0.0000
30 E A -0.8490
31 R A -0.5772
32 M A -0.2963
33 F A 0.0000
34 C A 0.2892
35 A A 0.1518
36 Y A -0.0646
37 P A -0.3555
38 Q A -0.7180
39 T A 0.0000
40 K A 0.2777
41 I A 1.5320
42 Y A 0.9514
43 F A 0.5326
44 P A -0.0981
45 H A -0.9950
46 F A -1.0048
47 D A -1.8492
48 M A -1.0160
49 S A -1.2673
50 H A -1.7887
51 N A -2.0480
52 S A 0.0000
53 A A -0.8864
54 Q A -1.2436
55 I A 0.0000
56 R A -1.9263
57 A A -1.4742
58 H A -1.2748
59 G A 0.0000
60 K A -2.3692
61 K A -2.1643
62 V A -0.9629
63 F A 0.0000
64 S A -1.3996
65 A A -1.2099
66 L A 0.0000
67 H A -1.8335
68 E A -2.4125
69 A A 0.0000
70 V A 0.0000
71 N A -2.9118
72 H A -2.8265
73 I A -2.3920
74 D A -2.7351
75 D A -3.1452
76 L A 0.0000
77 P A -1.2311
78 G A -1.4280
79 A A -1.6299
80 L A 0.0000
81 C A -0.6084
82 R A -1.6864
83 L A -0.7234
84 S A 0.0000
85 E A -1.7088
86 L A -0.4345
87 H A -0.8206
88 A A 0.0000
89 H A -1.4551
90 S A -0.6290
91 L A 0.0062
92 R A -1.9999
93 V A -0.6649
94 D A -1.0194
95 P A -0.4049
96 V A 0.8691
97 N A -0.0652
98 F A -0.1449
99 K A -0.9542
100 F A -0.2576
101 L A -0.0618
102 A A -0.5827
103 H A -0.8154
104 C A 0.0000
105 V A 0.0000
106 L A 0.0000
107 V A 0.5262
108 V A 0.0000
109 F A 0.0000
110 A A 0.4442
111 I A 1.0805
112 H A -0.0725
113 H A -0.3340
114 P A -0.1437
115 S A -0.3410
116 A A -0.4696
117 L A 0.0000
118 S A -0.8858
119 P A -1.2590
120 E A -2.3385
121 I A -1.5119
122 H A -1.5129
123 A A -1.5202
124 S A 0.0000
125 L A 0.0000
126 D A -1.7539
127 K A -1.1046
128 F A 0.0000
129 L A 0.0000
130 C A -0.1691
131 A A 0.2692
132 V A 0.0000
133 S A 0.1636
134 A A 0.2072
135 V A 0.0950
136 L A -0.0787
137 T A -0.4089
138 S A -0.7325
139 K A -1.5448
140 Y A -1.3923
141 R A -2.2554
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 -0.6812 2.911 View CSV PDB
4.5 -0.7486 2.9152 View CSV PDB
5.0 -0.8238 2.9275 View CSV PDB
5.5 -0.8881 2.9595 View CSV PDB
6.0 -0.9244 3.0247 View CSV PDB
6.5 -0.9267 3.1195 View CSV PDB
7.0 -0.9044 3.2231 View CSV PDB
7.5 -0.8719 3.3217 View CSV PDB
8.0 -0.8347 3.4147 View CSV PDB
8.5 -0.7918 3.5044 View CSV PDB
9.0 -0.7415 3.5912 View CSV PDB