Project name: 2a011022ddfb92b

Status: done

Started: 2025-05-16 01:40:47
Chain sequence(s) A: FNLPPGNYKKPKLLYCSNGGHFLRILPDGTVDGTRDRSDQHIQLQLSCESVGEVYIKSTETGQYLAMDTDGLLYGSQTPNEECLFLERLEENHYNTYISKKHAEKNWFVGLKKNGSCKRGPRTHYGQKAILFLPLPVSSD
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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a011022ddfb92b/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.3481
Maximal score value
1.2865
Average score
-0.9405
Total score value
-131.6716
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 F A 1.2865
2 N A 0.8455
3 L A 0.2955
4 P A -0.2666
5 P A -1.1107
6 G A -1.8702
7 N A -2.4712
8 Y A 0.0000
9 K A -3.1588
10 K A -2.9752
11 P A -1.6804
12 K A -0.8632
13 L A 0.0000
14 L A 0.0000
15 Y A 0.1889
16 C A 0.0000
17 S A -0.7095
18 N A 0.0000
19 G A -1.7958
20 G A -1.0359
21 H A 0.0000
22 F A 0.0000
23 L A 0.0000
24 R A -0.8044
25 I A 0.0000
26 L A -0.9361
27 P A -1.5160
28 D A -1.8425
29 G A -1.0894
30 T A -0.5826
31 V A 0.0000
32 D A -0.6131
33 G A -1.4199
34 T A -2.0107
35 R A -3.0179
36 D A -3.3481
37 R A -2.6237
38 S A -1.9278
39 D A -2.1738
40 Q A -2.2516
41 H A -1.7294
42 I A 0.0000
43 Q A -1.4857
44 L A 0.0000
45 Q A -1.5247
46 L A 0.0000
47 S A -1.3005
48 C A -0.7721
49 E A -1.2200
50 S A -0.1487
51 V A 1.1204
52 G A 0.0000
53 E A -0.3850
54 V A 0.0000
55 Y A -0.5742
56 I A 0.0000
57 K A -1.1002
58 S A 0.0000
59 T A -1.4929
60 E A -2.3660
61 T A -1.6718
62 G A -1.1940
63 Q A -1.2976
64 Y A -0.6610
65 L A 0.0000
66 A A 0.0000
67 M A 0.0000
68 D A -1.3065
69 T A -1.2280
70 D A -1.9517
71 G A 0.0000
72 L A -0.3274
73 L A 0.0000
74 Y A 0.1306
75 G A -0.6586
76 S A -1.1108
77 Q A -1.5439
78 T A -1.0491
79 P A -1.3767
80 N A -2.1040
81 E A -2.8159
82 E A -1.9244
83 C A 0.0000
84 L A -1.2593
85 F A 0.0000
86 L A -0.2591
87 E A 0.0000
88 R A -0.0097
89 L A 0.0688
90 E A -1.1493
91 E A -2.3612
92 N A -2.2650
93 H A -1.6522
94 Y A -0.8744
95 N A 0.0000
96 T A 0.0000
97 Y A 0.0000
98 I A 0.0000
99 S A 0.0000
100 K A -2.1665
101 K A -2.3814
102 H A 0.0000
103 A A -2.2549
104 E A -3.1614
105 K A -3.2909
106 N A -2.6027
107 W A -1.7942
108 F A 0.0000
109 V A 0.0000
110 G A 0.0000
111 L A 0.0000
112 K A -2.4580
113 K A -3.0111
114 N A -2.4412
115 G A 0.0000
116 S A -1.2715
117 C A -0.8453
118 K A -1.4280
119 R A -1.7342
120 G A 0.0000
121 P A -2.0738
122 R A -2.5310
123 T A 0.0000
124 H A -1.5743
125 Y A 0.1396
126 G A -0.6502
127 Q A -1.4793
128 K A -2.1838
129 A A 0.0000
130 I A 0.0000
131 L A -0.3707
132 F A 0.0000
133 L A 0.5062
134 P A 0.3470
135 L A 0.1015
136 P A -0.6504
137 V A -0.5575
138 S A -0.6790
139 S A -1.0384
140 D A -1.8263
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 -0.8741 3.5377 View CSV PDB
4.5 -0.9358 3.4983 View CSV PDB
5.0 -1.0075 3.4392 View CSV PDB
5.5 -1.0735 3.3752 View CSV PDB
6.0 -1.1172 3.3216 View CSV PDB
6.5 -1.1303 3.2837 View CSV PDB
7.0 -1.1171 3.273 View CSV PDB
7.5 -1.086 3.273 View CSV PDB
8.0 -1.0432 3.273 View CSV PDB
8.5 -0.9914 3.273 View CSV PDB
9.0 -0.9324 3.273 View CSV PDB