Project name: 5418cc850dcdd44

Status: done

Started: 2025-04-07 07:59:40
Chain sequence(s) A: STKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQNFHLRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFCQSIISTLT
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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5418cc850dcdd44/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-3.2783
Maximal score value
1.8906
Average score
-1.0122
Total score value
-123.4933
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
6 S A -1.4106
7 T A -1.4170
8 K A -2.4881
9 K A -2.6996
10 T A -1.7434
11 Q A -1.6247
12 L A -1.4080
13 Q A -1.5353
14 L A 0.0000
15 E A -1.7731
16 H A -1.2976
17 L A 0.0000
18 L A 0.0000
19 L A 0.6879
20 D A -0.0613
21 L A 0.0000
22 Q A -0.3224
23 M A -0.1270
24 I A 0.0000
25 L A -1.1539
26 N A -1.8902
27 G A -1.7060
28 I A 0.0000
29 N A -2.5559
30 N A -2.8191
31 Y A -2.5738
32 K A -2.9194
33 N A -2.8991
34 P A -1.9819
35 K A -2.0144
36 L A -1.8671
37 T A -1.4465
38 R A -1.9322
39 M A 0.0000
40 L A -0.2460
41 T A -0.4306
42 F A -0.3555
43 K A -1.3007
44 F A 0.0000
45 Y A -0.4809
46 M A 0.0000
47 P A 0.0000
48 K A -2.9853
49 K A -2.9015
50 A A -2.1554
51 T A -1.4588
52 E A -2.3154
53 L A -1.7213
54 K A -1.5884
55 H A -1.7561
56 L A 0.0000
57 Q A -0.6860
58 C A 0.0000
59 L A 0.0000
60 E A -1.0442
61 E A -1.6692
62 E A 0.0000
63 L A 0.0000
64 K A -2.7672
65 P A -1.7714
66 L A 0.0000
67 E A -2.2969
68 E A -2.0320
69 V A 0.0000
70 L A 0.0000
71 N A -1.2789
72 L A 0.5613
73 A A 0.0000
74 Q A -1.3155
77 N A -1.8484
78 F A -1.4360
79 H A -1.2317
80 L A -1.2413
81 R A -2.8893
82 P A -2.4515
83 R A -3.2783
84 D A -2.2007
85 L A 0.0000
86 I A 0.0000
87 S A -1.0997
88 N A -0.8535
89 I A 0.0000
90 N A -0.0971
91 V A 1.2116
92 I A 0.0000
93 V A 0.0000
94 L A 0.3636
95 E A -1.0487
96 L A 0.0000
97 K A -1.5718
98 G A -1.1452
103 F A 1.8906
104 M A 1.4008
105 C A -0.6155
106 E A -1.9575
107 Y A -1.6346
108 A A -2.2752
109 D A -2.8563
110 E A -2.8189
111 T A -1.5866
112 A A -1.2413
113 T A -0.5757
114 I A 0.0000
115 V A -0.9376
116 E A -1.9659
117 F A 0.0000
118 L A 0.0000
119 N A -1.8833
120 R A -1.7354
121 W A 0.0000
122 I A 0.0000
123 T A -1.0226
124 F A 0.0000
125 C A 0.0000
126 Q A -1.4580
127 S A -0.7760
128 I A -0.5994
129 I A -0.6100
130 S A -0.3250
131 T A -0.0409
132 L A 0.0832
133 T A -0.1586
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 -1.2169 4.0953 View CSV PDB
4.5 -1.2767 4.0634 View CSV PDB
5.0 -1.3493 4.0215 View CSV PDB
5.5 -1.4144 3.9806 View CSV PDB
6.0 -1.4508 3.9571 View CSV PDB
6.5 -1.4442 3.968 View CSV PDB
7.0 -1.3949 4.0155 View CSV PDB
7.5 -1.3163 4.0867 View CSV PDB
8.0 -1.2227 4.1685 View CSV PDB
8.5 -1.1217 4.2539 View CSV PDB
9.0 -1.0165 4.3399 View CSV PDB