Project name: 9364970c10950a2

Status: done

Started: 2025-12-30 05:27:44
Chain sequence(s) A: VVLAALLQGVQAEVQLAESGGGLVQAGGSLRLSCAASGFTFDDYVIAWFRQAPGKEREKVSCISSDGSTYDADSVKGRFTISSDNAKNTVYLRMNSLKPEDTGVYYCAADQGGSDCLFSDEWFHSWGQGTQVTVSS
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9364970c10950a2/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-3.9495
Maximal score value
3.4028
Average score
-0.7974
Total score value
-108.4434
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 3.0480
2 V A 3.4028
3 L A 3.1170
4 A A 2.1674
5 A A 1.7595
6 L A 2.1152
7 L A 1.8758
8 Q A 0.1213
9 G A 0.1285
10 V A 0.6002
11 Q A -1.1357
12 A A -1.1835
13 E A -2.1476
14 V A -1.5294
15 Q A -1.7261
16 L A 0.0000
17 A A -0.6395
18 E A -0.7376
19 S A -1.0673
20 G A -1.2217
21 G A -0.8995
22 G A -0.1143
23 L A 0.9690
24 V A 0.0000
25 Q A -1.3027
26 A A -1.3854
27 G A -1.2527
28 G A -0.8234
29 S A -1.3150
30 L A -1.1579
31 R A -2.5409
32 L A 0.0000
33 S A -0.8739
34 C A 0.0000
35 A A -0.6698
36 A A 0.0000
37 S A -1.1179
38 G A -1.2629
39 F A -1.0185
40 T A -1.2912
41 F A -2.0543
42 D A -3.3146
43 D A -3.3249
44 Y A 0.0000
45 V A 0.0000
46 I A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.5836
52 A A -2.2796
53 P A -1.7086
54 G A -2.0333
55 K A -3.5555
56 E A -3.9495
57 R A -3.7242
58 E A -3.0079
59 K A -1.3622
60 V A 0.0000
61 S A 0.0000
62 C A 0.0000
63 I A 0.0000
64 S A 0.0000
65 S A -2.6093
66 D A -2.7820
67 G A -1.7485
68 S A -1.0340
69 T A -0.3477
70 Y A -0.1358
71 D A -1.3715
72 A A -1.7500
73 D A -2.6174
74 S A -1.8608
75 V A 0.0000
76 K A -2.7883
77 G A -1.8582
78 R A -1.7661
79 F A 0.0000
80 T A -1.2847
81 I A 0.0000
82 S A -0.6986
83 S A -1.0369
84 D A -1.6097
85 N A -2.3328
86 A A -1.5610
87 K A -2.3457
88 N A -1.6664
89 T A 0.0000
90 V A 0.0000
91 Y A -0.8813
92 L A 0.0000
93 R A -2.2861
94 M A 0.0000
95 N A -1.4781
96 S A -1.0681
97 L A 0.0000
98 K A -2.0074
99 P A -1.7340
100 E A -2.2316
101 D A 0.0000
102 T A -0.9382
103 G A 0.0000
104 V A -0.7813
105 Y A 0.0000
106 Y A -0.6437
107 C A 0.0000
108 A A 0.0000
109 A A 0.0000
110 D A 0.0000
111 Q A -2.1310
112 G A -1.8074
113 G A -0.7496
114 S A -1.1383
115 D A -0.4231
116 C A 0.0000
117 L A 1.7315
118 F A 1.2817
119 S A -0.1376
120 D A -1.6895
121 E A -1.9362
122 W A -0.6497
123 F A 0.0000
124 H A -1.2829
125 S A -0.7912
126 W A -0.3839
127 G A -0.7208
128 Q A -1.3049
129 G A -0.9198
130 T A -1.0325
131 Q A -1.1313
132 V A 0.0000
133 T A -0.3542
134 V A 0.0000
135 S A -0.7794
136 S A -0.8302
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 -0.5052 3.7685 View CSV PDB
4.5 -0.5808 3.7685 View CSV PDB
5.0 -0.6691 3.7685 View CSV PDB
5.5 -0.7567 3.7685 View CSV PDB
6.0 -0.8309 3.7685 View CSV PDB
6.5 -0.8829 3.7685 View CSV PDB
7.0 -0.9135 3.7685 View CSV PDB
7.5 -0.9297 3.7685 View CSV PDB
8.0 -0.9361 3.7685 View CSV PDB
8.5 -0.9331 3.7685 View CSV PDB
9.0 -0.9195 3.7685 View CSV PDB