Project name: wildtype

Status: done

Started: 2026-08-08 07:26:31
Chain sequence(s) A: GYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca968d88d607614/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-2.9345
Maximal score value
2.4384
Average score
-0.6031
Total score value
-84.4276
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
24 G A -0.4392
25 Y A 0.6131
26 S A -0.2426
27 E A -1.3887
28 K A -0.5564
29 I A 0.1753
30 C A -0.5483
31 Q A -1.3095
32 I A 0.0000
33 D A -2.5537
34 R A -2.9345
35 L A 0.0000
36 I A -0.3959
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.3558
41 W A -0.4804
42 L A 0.0000
43 R A -2.2238
44 N A -2.4823
45 H A -2.3421
46 S A -1.7972
47 Q A -2.3798
48 F A -1.5368
49 Q A -1.6719
50 G A -0.0864
51 Y A 1.1578
52 V A 0.0000
53 G A -1.2341
54 Q A -1.3052
55 R A -2.4443
56 G A -2.2432
57 G A -2.3768
58 R A -2.3042
59 S A -1.6184
60 Q A -2.1044
61 V A 0.0000
62 S A -0.6316
63 Y A -0.0740
64 Y A 0.6699
65 P A -0.3662
66 A A -0.6878
67 E A -2.0088
68 N A -1.4912
69 S A -0.8212
70 Y A 0.2934
71 S A -0.7756
72 R A -1.4968
73 W A 0.1901
74 S A -0.2907
75 G A -0.1059
76 L A 0.4128
77 L A 0.2706
78 S A 0.0000
79 P A 0.3157
80 C A 0.4878
81 D A 0.0000
82 A A 0.0000
83 D A 0.9540
84 W A 0.7552
85 L A 0.7482
86 G A 0.5383
87 M A 1.2798
88 L A 2.4384
89 V A 2.1960
90 V A 0.7564
91 K A -1.4469
92 K A -2.2056
93 A A -1.4669
94 K A -1.3565
95 G A -0.8894
96 S A -0.4838
97 D A 0.0310
98 M A 0.8902
99 I A 0.8278
100 V A 0.8801
101 P A 0.1504
102 G A 0.1423
103 P A -0.2799
104 S A -1.2230
105 Y A 0.0000
106 K A -2.7902
107 G A -2.1447
108 K A -1.7482
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A -0.2313
113 R A -0.3606
114 P A -0.0269
115 T A 0.1919
116 F A 1.0595
117 D A -1.0100
118 G A -0.0515
119 Y A -0.1137
120 V A 0.0000
121 G A 0.0000
122 W A -0.3269
123 G A -0.3265
124 C A -0.3353
125 S A -0.9335
126 S A -1.3039
127 G A -1.4513
128 K A -1.6595
129 S A 0.0000
130 R A -1.7268
131 T A -2.1089
132 E A -2.8369
133 S A -1.7422
134 G A -1.3385
135 E A -1.2097
136 L A 0.3164
137 C A -0.2143
138 S A -1.1241
139 S A -1.5433
140 D A -2.5425
141 S A -1.6140
142 G A -1.4772
143 T A -1.0708
144 S A -0.9213
145 S A -0.2026
146 G A 0.0515
147 L A 1.1547
148 L A 0.0000
149 P A -0.9427
150 S A 0.0000
151 D A -2.3054
152 R A -1.8115
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.1464
157 G A -0.4968
158 D A -1.0512
159 V A 0.0787
160 A A 0.0775
161 C A -0.2438
162 Q A -1.1196
163 P A -0.7630
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4458 4.4476 View CSV PDB
4.5 -0.5167 4.281 View CSV PDB
5.0 -0.5984 4.0855 View CSV PDB
5.5 -0.6789 3.8784 View CSV PDB
6.0 -0.745 3.6675 View CSV PDB
6.5 -0.7873 3.4555 View CSV PDB
7.0 -0.8075 3.2439 View CSV PDB
7.5 -0.8143 3.0346 View CSV PDB
8.0 -0.813 2.8325 View CSV PDB
8.5 -0.8027 2.8366 View CSV PDB
9.0 -0.7806 2.8678 View CSV PDB