Project name: fa5a8e7e25e5e4

Status: done

Started: 2026-06-25 09:18:19
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASDRTFSKYSMGWFRQAPGKEREIVAAISGTGGRTFYADSMKGRFTISRDNAKSTVILQMNSLKPGDTAVYYCAAGREYYEGTYYTAQEEYDVWGQGTQVTVSSAAAYPYDVPDYGSHHHHHH
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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa5a8e7e25e5e4/tmp/folded.pdb                 (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues
Minimal score value
-3.4609
Maximal score value
1.3722
Average score
-0.9499
Total score value
-138.6782
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 Q A -1.4601
2 V A -1.4536
3 Q A -1.8523
4 L A 0.0000
5 Q A -1.8651
6 E A -1.2775
7 S A -1.1725
8 G A -1.2191
9 G A -0.8134
10 G A -0.0530
11 L A 1.0658
12 V A -0.0631
13 Q A -1.3254
14 A A -1.5609
15 G A -1.5772
16 G A -1.0931
17 S A -1.5059
18 L A -1.0347
19 R A -2.1660
20 L A 0.0000
21 S A -0.8337
22 C A 0.0000
23 A A -1.0744
24 A A -1.4054
25 S A -1.6384
26 D A -1.6828
27 R A -2.4618
28 T A -1.6542
29 F A 0.0000
30 S A -1.3254
31 K A -1.8798
32 Y A -1.2153
33 S A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A -1.2286
39 Q A -2.0992
40 A A -1.7793
41 P A -1.3876
42 G A -1.9365
43 K A -3.3168
44 E A -3.4609
45 R A -2.5479
46 E A -1.9505
47 I A -0.3211
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 G A 0.0000
54 T A -1.0344
55 G A -1.2355
56 G A -1.5112
57 R A -2.0423
58 T A -0.7296
59 F A -0.1715
60 Y A -0.6596
61 A A -1.2075
62 D A -2.4017
63 S A -1.6348
64 M A 0.0000
65 K A -2.5690
66 G A -1.8904
67 R A -1.6557
68 F A 0.0000
69 T A -0.8634
70 I A 0.0000
71 S A -0.6048
72 R A -0.9088
73 D A -1.3993
74 N A -1.8523
75 A A -1.4786
76 K A -2.2970
77 S A -1.7287
78 T A -1.0523
79 V A 0.0000
80 I A -0.3721
81 L A 0.0000
82 Q A -1.2906
83 M A 0.0000
84 N A -2.1690
85 S A -1.6439
86 L A 0.0000
87 K A -2.4603
88 P A -1.4865
89 G A -1.1322
90 D A 0.0000
91 T A -0.5947
92 A A 0.0000
93 V A -0.4516
94 Y A 0.0000
95 Y A -0.4681
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 R A -2.9386
101 E A -2.6382
102 Y A -0.7485
103 Y A 0.1269
104 E A -0.6284
105 G A -0.9338
106 T A -0.4050
107 Y A -0.1907
108 Y A -0.1037
109 T A -0.1938
110 A A -0.8214
111 Q A -1.7260
112 E A -2.6891
113 E A -2.1476
114 Y A 0.0000
115 D A -2.7264
116 V A -1.1490
117 W A -0.6437
118 G A -1.0484
119 Q A -1.4788
120 G A 0.0000
121 T A -1.0719
122 Q A -1.0092
123 V A 0.0000
124 T A -0.2059
125 V A 0.0000
126 S A -0.7251
127 S A -0.9731
128 A A -0.4464
129 A A 0.2397
130 A A 0.8599
131 Y A 1.3722
132 P A 0.7869
133 Y A 1.2701
134 D A -0.5185
135 V A 0.8977
136 P A -0.1958
137 D A -1.1683
138 Y A 0.3012
139 G A -0.8601
140 S A -1.2056
141 H A -1.9445
142 H A -2.5403
143 H A -2.7663
144 H A -2.7243
145 H A -2.4196
146 H A -1.9227
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 -1.0065 3.7334 View CSV PDB
4.5 -1.0675 3.6174 View CSV PDB
5.0 -1.1352 3.4856 View CSV PDB
5.5 -1.194 3.3476 View CSV PDB
6.0 -1.2283 3.2076 View CSV PDB
6.5 -1.2323 3.0672 View CSV PDB
7.0 -1.217 2.9811 View CSV PDB
7.5 -1.1969 2.9161 View CSV PDB
8.0 -1.1762 2.8535 View CSV PDB
8.5 -1.1511 2.7966 View CSV PDB
9.0 -1.1183 2.7491 View CSV PDB