Project name: 76519817ddc8330

Status: done

Started: 2026-02-01 21:07:02
Chain sequence(s) A: MDKVLNREESMELMDLLGLERAAWGNLPLMRKAYLRKCKEFHPDKGGDEDKMKRMNTLYKKMEQDVKVAHQPDFGTWSSSEVCADFPLCPDTLYCKEWPICSKKPSVHCPCMLCQLRLRHLNRKFLRKEPLVWIDCYCIDCFTQWFGLDLTEETLQWWVQIIGETPFRDL
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 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                                          (00:08:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76519817ddc8330/tmp/folded.pdb                (00:08:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:15)
Show buried residues
Minimal score value
-4.1863
Maximal score value
1.2471
Average score
-0.9952
Total score value
-169.1838
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 M A 0.0000
2 D A -3.0935
3 K A -3.1616
4 V A 0.0000
5 L A 0.0000
6 N A -3.5631
7 R A -3.9663
8 E A -3.4244
9 E A -2.7670
10 S A 0.0000
11 M A -2.4708
12 E A -2.2683
13 L A 0.0000
14 M A 0.0000
15 D A -2.2497
16 L A 0.0000
17 L A 0.0000
18 G A -1.7923
19 L A -1.6221
20 E A -2.8966
21 R A -2.9789
22 A A -1.3816
23 A A -0.9273
24 W A 0.0000
25 G A 0.0000
26 N A -0.0915
27 L A 0.0000
28 P A -0.6487
29 L A 0.1328
30 M A 0.0000
31 R A -0.6311
32 K A -0.7261
33 A A 0.0000
34 Y A -0.6881
35 L A -0.4951
36 R A -2.5459
37 K A -2.0838
38 C A -1.9050
39 K A -3.3605
40 E A -3.8850
41 F A -3.2853
42 H A -2.6665
43 P A -2.1284
44 D A -3.5108
45 K A -3.4201
46 G A -2.4788
47 G A -2.5411
48 D A -3.7298
49 E A -4.1335
50 D A -4.1863
51 K A -3.6394
52 M A -3.1134
53 K A -3.5336
54 R A -3.1554
55 M A 0.0000
56 N A -2.1921
57 T A -1.9739
58 L A 0.0000
59 Y A 0.0000
60 K A -3.1799
61 K A -3.2910
62 M A 0.0000
63 E A -2.3791
64 Q A -2.7325
65 D A -2.2170
66 V A 0.0000
67 K A -1.8516
68 V A -0.1331
69 A A 0.0000
70 H A 0.0000
71 Q A -1.2255
72 P A -0.5688
73 D A 0.1490
74 F A 1.2350
75 G A 0.1725
76 T A 0.1462
77 W A 1.2471
78 S A 0.3652
79 S A -0.1388
80 S A -0.4969
81 E A -1.2287
82 V A 0.7529
83 C A 0.4871
84 A A -0.3686
85 D A -0.8495
86 F A 1.1027
87 P A 0.1535
88 L A 0.0698
89 C A 0.0393
90 P A -0.8215
91 D A -1.5713
92 T A -0.3619
93 L A -0.0433
94 Y A -0.3322
95 C A -0.5271
96 K A -1.6137
97 E A -1.1341
98 W A -0.5826
99 P A -0.6819
100 I A -0.1678
101 C A 0.0000
102 S A -1.4397
103 K A -2.0115
104 K A -2.2151
105 P A -0.9354
106 S A -0.1261
107 V A 1.0594
108 H A -0.2186
109 C A -0.3320
110 P A -0.1614
111 C A 0.0000
112 M A 0.0000
113 L A 0.0000
114 C A 0.0000
115 Q A 0.1706
116 L A 0.0000
117 R A -0.1969
118 L A 0.6163
119 R A -0.3949
120 H A -0.2508
121 L A 0.7728
122 N A -0.3540
123 R A 0.0000
124 K A -0.9690
125 F A 1.0075
126 L A 0.3613
127 R A -1.0586
128 K A -2.4599
129 E A -2.5816
130 P A -1.4693
131 L A -0.7093
132 V A -0.7397
133 W A 0.0000
134 I A 0.0000
135 D A -0.7355
136 C A 0.0000
137 Y A 0.0000
138 C A 0.0000
139 I A 0.0000
140 D A -1.9057
141 C A 0.0000
142 F A 0.0000
143 T A -1.1192
144 Q A -1.6303
145 W A -0.6358
146 F A -0.2460
147 G A -0.6570
148 L A -0.4903
149 D A -1.4821
150 L A -0.4073
151 T A -1.2144
152 E A -2.6121
153 E A -2.6401
154 T A 0.0000
155 L A 0.0000
156 Q A -2.0787
157 W A -0.7993
158 W A 0.0000
159 V A -0.7981
160 Q A -1.6069
161 I A 0.0000
162 I A 0.0000
163 G A -1.1138
164 E A -1.8655
165 T A 0.0000
166 P A -0.2528
167 F A -0.2626
168 R A -0.9505
169 D A -0.9141
170 L A -0.3718
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 -0.6359 5.252 View CSV PDB
4.5 -0.7404 5.117 View CSV PDB
5.0 -0.8666 4.9364 View CSV PDB
5.5 -0.9893 4.7334 View CSV PDB
6.0 -1.0814 4.522 View CSV PDB
6.5 -1.125 4.308 View CSV PDB
7.0 -1.1236 4.0934 View CSV PDB
7.5 -1.0944 3.8796 View CSV PDB
8.0 -1.0507 3.7346 View CSV PDB
8.5 -0.9953 3.7171 View CSV PDB
9.0 -0.9253 3.9487 View CSV PDB