Project name: ae358fa583f95aa

Status: done

Started: 2026-03-09 04:40:41
Chain sequence(s) A: MRMSDNGLQFTAAWEQFRSAPYFATEEERKDGIYTWGFGHTGRNPPRINITREAALAILRDDVAYAEKKVNQWAHKSITQPIFDALVDLVINAGEEPIRPDKKVGDFDDLVTQGRWDELIVQLEFFRKQKGKIVPGLVRRALARQALAKGMSWQDAEAVGRNAKV
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                                          (00:02:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae358fa583f95aa/tmp/folded.pdb                (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)
Show buried residues
Minimal score value
-4.5225
Maximal score value
1.7801
Average score
-1.0332
Total score value
-170.4763
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 -0.4426
2 R A -1.6354
3 M A 0.0000
4 S A -1.4349
5 D A -2.1797
6 N A -1.4376
7 G A 0.0000
8 L A 0.0000
9 Q A -0.9679
10 F A 0.0000
11 T A 0.0000
12 A A 0.0000
13 A A -0.3227
14 W A -0.5186
15 E A -0.9659
16 Q A -1.3631
17 F A -0.6939
18 R A -1.5133
19 S A -0.8019
20 A A -0.4856
21 P A -0.3015
22 Y A 0.2781
23 F A -0.8346
24 A A -0.5828
25 T A -2.1574
26 E A -4.0131
27 E A -4.3712
28 E A -3.6215
29 R A -4.2863
30 K A -4.5225
31 D A -4.0805
32 G A -3.0038
33 I A -2.0240
34 Y A -0.6879
35 T A 0.0000
36 W A 0.0000
37 G A 0.0000
38 F A 0.0000
39 G A -0.9728
40 H A -0.7552
41 T A -0.6244
42 G A -1.2079
43 R A -2.5637
44 N A -2.3471
45 P A -1.3502
46 P A -1.0137
47 R A -1.3241
48 I A 0.5091
49 N A -0.8848
50 I A -0.7756
51 T A -1.0298
52 R A -1.6389
53 E A -2.0097
54 A A -1.0610
55 A A 0.0000
56 L A -1.0977
57 A A -0.8628
58 I A -0.8198
59 L A 0.0000
60 R A -1.6936
61 D A -2.0396
62 D A -1.3630
63 V A 0.0000
64 A A -1.1267
65 Y A -0.3104
66 A A 0.0000
67 E A 0.0000
68 K A -2.2973
69 K A -2.0026
70 V A 0.0000
71 N A -2.3415
72 Q A -2.5703
73 W A -1.8400
74 A A -1.5705
75 H A -1.9178
76 K A -2.2661
77 S A -1.3219
78 I A -0.8590
79 T A -0.5959
80 Q A -0.6332
81 P A -0.8437
82 I A 0.0000
83 F A 0.0000
84 D A 0.0000
85 A A 0.0000
86 L A 0.0000
87 V A 0.0000
88 D A 0.0000
89 L A 0.0000
90 V A 0.0000
91 I A 0.3708
92 N A -0.1030
93 A A -0.7299
94 G A -0.9190
95 E A -1.5633
96 E A -2.7048
97 P A -1.8354
98 I A 0.0000
99 R A -2.8905
100 P A -2.4802
101 D A -3.2324
102 K A -2.9793
103 K A -2.6173
104 V A -0.5267
105 G A -1.1594
106 D A -2.4113
107 F A 0.0000
108 D A 0.0000
109 D A -2.0950
110 L A 0.0000
111 V A 0.0000
112 T A -1.5777
113 Q A -1.9504
114 G A -1.9568
115 R A -2.2372
116 W A -1.6393
117 D A -2.2173
118 E A -1.4452
119 L A 0.0000
120 I A -0.3963
121 V A 1.1922
122 Q A 0.3519
123 L A 0.0000
124 E A 0.9393
125 F A 1.7801
126 F A 0.4873
127 R A -0.6640
128 K A -2.5754
129 Q A -3.0228
130 K A -3.1550
131 G A -2.7390
132 K A -2.8814
133 I A -0.7063
134 V A -0.5171
135 P A -0.1451
136 G A -0.4139
137 L A -0.1207
138 V A 0.0000
139 R A -0.8890
140 R A 0.0000
141 A A 0.0000
142 L A 0.3944
143 A A 0.0000
144 R A 0.0000
145 Q A 0.1257
146 A A 0.0000
147 L A 0.0000
148 A A 0.0000
149 K A -2.0464
150 G A -1.4256
151 M A -0.9580
152 S A -1.1311
153 W A -1.0775
154 Q A -1.7361
155 D A -2.0282
156 A A 0.0000
157 E A 0.0000
158 A A -1.2891
159 V A -0.3954
160 G A 0.0000
161 R A -2.1313
162 N A -1.9035
163 A A -1.2407
164 K A -1.4708
165 V A 0.6084
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 -0.9351 3.8853 View CSV PDB
4.5 -1.0123 3.8538 View CSV PDB
5.0 -1.1034 3.8133 View CSV PDB
5.5 -1.1925 3.7744 View CSV PDB
6.0 -1.2622 3.7518 View CSV PDB
6.5 -1.2974 3.7625 View CSV PDB
7.0 -1.2974 3.8112 View CSV PDB
7.5 -1.2748 3.8849 View CSV PDB
8.0 -1.2398 3.9696 View CSV PDB
8.5 -1.1942 4.0582 View CSV PDB
9.0 -1.1358 4.1476 View CSV PDB