Project name: 9b4817e20d99665

Status: done

Started: 2025-12-30 05:02:19
Chain sequence(s) A: VVLAALLQGVQAQVEVQLVQSGGGLVEAGDSLRLSCAVSGRFIDAYAFGWFRQGPGQDREFVGGIKWSGAKTYYADSAKGRFTVSRDNAKNTVHLEMSSLKFEDTAVYYCAAVFLPSLGTYTFDSLATVDYGYWGQGTQVTVSA
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b4817e20d99665/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)
Show buried residues
Minimal score value
-3.627
Maximal score value
3.4044
Average score
-0.4901
Total score value
-70.5718
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 V A 3.0488
2 V A 3.4044
3 L A 3.1139
4 A A 2.1607
5 A A 1.7549
6 L A 2.1195
7 L A 1.8486
8 Q A 0.1213
9 G A 0.1392
10 V A 0.6935
11 Q A -0.7335
12 A A -0.4740
13 Q A -1.1153
14 V A -0.5998
15 E A -1.9880
16 V A -1.2259
17 Q A -1.4163
18 L A 0.0000
19 V A 0.5445
20 Q A 0.0000
21 S A -0.6107
22 G A -1.0104
23 G A -0.7999
24 G A 0.0570
25 L A 0.8212
26 V A 0.0000
27 E A -1.9340
28 A A -1.4460
29 G A -1.7022
30 D A -2.4441
31 S A -1.9531
32 L A -1.5074
33 R A -2.4161
34 L A 0.0000
35 S A -0.7290
36 C A 0.0000
37 A A -0.2929
38 V A 0.0000
39 S A -0.7603
40 G A -1.0252
41 R A -0.4924
42 F A 1.0677
43 I A 0.0000
44 D A -0.1632
45 A A 0.4590
46 Y A 0.0000
47 A A 0.0000
48 F A 0.0000
49 G A 0.0000
50 W A 0.0000
51 F A 0.0000
52 R A 0.0000
53 Q A -2.3495
54 G A -2.0839
55 P A -1.5098
56 G A -1.7952
57 Q A -3.0505
58 D A -3.6270
59 R A -3.2656
60 E A -2.6940
61 F A 0.0000
62 V A 0.0000
63 G A 0.0000
64 G A 0.0000
65 I A 0.0000
66 K A -0.7460
67 W A -0.2121
68 S A -0.6712
69 G A -1.0440
70 A A -0.9416
71 K A -1.7654
72 T A -0.6964
73 Y A -0.5573
74 Y A -0.6710
75 A A -1.4997
76 D A -2.4568
77 S A -1.7076
78 A A 0.0000
79 K A -2.5976
80 G A -1.7204
81 R A -1.5235
82 F A 0.0000
83 T A -1.1010
84 V A 0.0000
85 S A -0.8882
86 R A -1.1213
87 D A -1.5125
88 N A -1.4406
89 A A -1.3171
90 K A -2.1846
91 N A -1.4050
92 T A -1.0038
93 V A 0.0000
94 H A -1.1211
95 L A 0.0000
96 E A -1.9661
97 M A 0.0000
98 S A -1.4686
99 S A -1.3817
100 L A 0.0000
101 K A -1.1834
102 F A 0.3331
103 E A -1.2255
104 D A 0.0000
105 T A -0.2729
106 A A 0.0000
107 V A -0.4837
108 Y A 0.0000
109 Y A -0.3222
110 C A 0.0000
111 A A 0.0000
112 A A 0.0000
113 V A 0.0000
114 F A 1.0375
115 L A 0.9309
116 P A 0.4111
117 S A 0.5707
118 L A 1.3349
119 G A 0.4803
120 T A 0.2314
121 Y A -0.0694
122 T A -0.3724
123 F A 0.0628
124 D A -1.3189
125 S A -0.7268
126 L A 0.0000
127 A A -0.7191
128 T A -0.8321
129 V A -0.8077
130 D A -1.5356
131 Y A 0.0000
132 G A -0.3532
133 Y A -0.1628
134 W A 0.1593
135 G A -0.2087
136 Q A -0.9164
137 G A 0.0000
138 T A -0.6984
139 Q A -0.9800
140 V A 0.0000
141 T A 0.0016
142 V A 0.0000
143 S A -0.1049
144 A A -0.2481
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 -0.0655 3.7676 View CSV PDB
4.5 -0.1278 3.7676 View CSV PDB
5.0 -0.2038 3.7676 View CSV PDB
5.5 -0.2819 3.7676 View CSV PDB
6.0 -0.3505 3.7676 View CSV PDB
6.5 -0.4005 3.7676 View CSV PDB
7.0 -0.4301 3.7676 View CSV PDB
7.5 -0.445 3.7676 View CSV PDB
8.0 -0.451 3.7676 View CSV PDB
8.5 -0.4488 3.7676 View CSV PDB
9.0 -0.4364 3.7676 View CSV PDB