Project name: 7d4351464fc504

Status: done

Started: 2026-10-21 17:27:24
Settings
Chain sequence(s) GSPDPRAELDSTVLLTRSLLADTRQLAAQLRDKFPADGDHNLDSLPTLAMSAGALGALQLPGVLTRLRADLLSYLRHVQWLRRAGGSSLKTLEPELGTLQARLDRLLRRLQLLMSRLALPQPPPDPPAPPLAPPSSAWGGIRAAHAILGGLHLTLDWAVRGLLLLKTRL input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d4351464fc504/tmp/folded.pdb                 (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.6107
Maximal score value
1.2036
Average score
-0.8129
Total score value
-137.3834
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
10 G A -0.8991
11 S A -0.9257
12 P A -1.3750
13 D A -1.7175
14 P A -1.6769
15 R A -2.3112
16 A A -1.7150
17 E A -2.0899
18 L A 0.0000
19 D A -1.2663
20 S A -0.6023
21 T A 0.0000
22 V A 0.0000
23 L A 0.8672
24 L A -0.1400
25 T A 0.0000
26 R A -0.9899
27 S A -0.6543
28 L A 0.0000
29 L A -1.1074
30 A A -1.6348
31 D A -2.0732
32 T A 0.0000
33 R A -2.6794
34 Q A -2.7956
35 L A 0.0000
36 A A -1.9852
37 A A -2.4033
38 Q A -2.8760
39 L A 0.0000
40 R A -3.2564
41 D A -3.4884
42 K A -3.1081
43 F A -2.0316
44 P A -2.2953
45 A A -2.3949
46 D A -2.7297
47 G A -2.5659
48 D A -2.9389
49 H A -2.3323
50 N A -2.2751
51 L A -1.3487
52 D A -1.9173
53 S A -0.9295
54 L A -0.6547
55 P A -0.1856
56 T A -0.0026
57 L A 0.5419
58 A A 0.3830
59 M A 0.6491
60 S A 0.0243
61 A A -0.0126
62 G A -0.2711
63 A A -0.3115
64 L A -0.0387
65 G A -0.0557
66 A A 0.2706
67 L A 1.2036
68 Q A 0.0355
69 L A 0.0000
70 P A -0.3225
71 G A -0.7467
72 V A -0.3594
73 L A 0.0000
74 T A -1.0329
75 R A -1.1375
76 L A 0.0000
77 R A -0.7432
78 A A -0.2370
79 D A 0.0000
80 L A 0.0000
81 L A 0.8605
82 S A 0.3559
83 Y A 0.0000
84 L A -0.0771
85 R A -0.4597
86 H A 0.0000
87 V A 0.0000
88 Q A -1.3603
89 W A 0.0000
90 L A 0.0000
91 R A -2.0941
92 R A -2.5029
93 A A -1.2574
94 G A 0.0000
95 G A -1.0456
96 S A -1.1860
97 S A -0.7462
98 L A 0.0000
99 K A -2.3373
100 T A -1.6235
101 L A 0.0000
102 E A -1.9170
103 P A -1.7287
104 E A -2.3587
105 L A 0.0000
106 G A -1.1272
107 T A -1.1926
108 L A 0.0000
109 Q A -1.3112
110 A A -1.3346
111 R A -1.8311
112 L A 0.0000
113 D A -2.7338
114 R A -3.5940
115 L A 0.0000
116 L A 0.0000
117 R A -3.6107
118 R A -3.0019
119 L A 0.0000
120 Q A -1.8792
121 L A -1.0345
122 L A 0.0000
123 M A 0.0000
124 S A -1.0890
125 R A -1.8736
126 L A -0.8640
127 A A -0.4445
128 L A -0.5197
129 P A -0.6132
130 Q A -1.1715
131 P A -1.2123
132 P A -1.1923
133 P A -1.4678
134 D A -2.1810
135 P A -1.3582
136 P A -0.9591
137 A A -0.6297
138 P A -0.3777
139 P A -0.3903
140 L A -0.1010
141 A A -0.0964
142 P A -0.5726
143 P A -0.3805
144 S A -0.2703
145 S A -0.2435
146 A A 0.0376
147 W A 0.4708
148 G A -0.3480
149 G A 0.0000
150 I A 0.0000
151 R A -1.8946
152 A A 0.0000
153 A A 0.0000
154 H A 0.0000
155 A A 0.0000
156 I A 0.0000
157 L A 0.0000
158 G A -0.8816
159 G A -0.1658
160 L A 0.0000
161 H A -0.8859
162 L A 0.3884
163 T A 0.0000
164 L A 0.0000
165 D A -0.4447
166 W A 0.1738
167 A A 0.0000
168 V A 0.0000
169 R A -0.3442
170 G A 0.0000
171 L A 0.0000
172 L A -0.1398
173 L A 0.3120
174 L A 0.0000
175 K A -1.0179
176 T A -0.7653
177 R A -1.5368
178 L A -0.5377
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 -0.5369 3.8455 View CSV PDB
4.5 -0.5904 3.8023 View CSV PDB
5.0 -0.6518 3.8023 View CSV PDB
5.5 -0.7148 3.8023 View CSV PDB
6.0 -0.7742 3.8023 View CSV PDB
6.5 -0.8261 3.8023 View CSV PDB
7.0 -0.8691 3.8023 View CSV PDB
7.5 -0.9052 3.8023 View CSV PDB
8.0 -0.9353 3.8023 View CSV PDB
8.5 -0.9571 3.8023 View CSV PDB
9.0 -0.9658 3.8023 View CSV PDB