Project name: 306637c6145c7fd

Status: done

Started: 2026-05-11 02:46:02
Chain sequence(s) A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/306637c6145c7fd/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.9769
Maximal score value
1.2578
Average score
-1.1973
Total score value
-153.25
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
14 G A -1.2202
15 Q A -1.3553
16 V A -1.0825
17 R A -2.7306
18 Q A -2.3186
19 R A -1.5844
20 Y A -0.5414
21 L A 0.0000
22 Y A -0.8080
23 T A 0.0000
24 D A -2.4254
25 D A -3.2410
26 A A -2.9366
27 Q A -3.1800
28 Q A -2.7890
29 T A -2.3658
30 E A -3.3494
31 A A -2.4305
32 H A -1.5090
33 L A 0.0000
34 E A -1.5279
35 I A 0.0000
36 R A -3.7272
37 E A -3.9769
38 D A -3.3426
39 G A 0.0000
40 T A -1.6750
41 V A 0.0000
42 G A -0.8744
43 G A -1.4379
44 A A -1.3962
45 A A -1.5241
46 D A -2.6214
47 Q A -1.9359
48 S A -1.3237
49 P A -0.9316
50 E A -1.5211
51 S A 0.0000
52 L A -0.6874
53 L A 0.0000
54 Q A -0.9822
55 L A -1.1276
56 K A -1.0251
57 A A -0.8467
58 L A -0.5496
59 K A -1.8323
60 P A -1.3707
61 G A -1.5842
62 V A -1.6413
63 I A -0.7373
64 Q A 0.0000
65 I A 0.0000
66 L A 0.3072
67 G A 0.0000
68 V A -0.1731
69 K A -1.6596
70 T A -1.6297
71 S A -0.4647
72 R A -0.4077
73 F A 0.7192
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.4045
78 P A -2.2410
79 D A -2.4215
80 G A -1.6251
81 A A -1.1696
82 L A 0.0000
83 Y A -0.5869
84 G A 0.0000
85 S A 0.2645
86 L A 1.2578
87 H A 0.2980
88 F A 0.7861
89 D A -0.8691
90 P A -1.2326
91 E A -2.6756
92 A A -1.8358
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -2.6419
97 E A -1.0850
98 L A 0.5044
99 L A 1.0204
100 L A -0.3307
101 E A -2.1292
102 D A -2.4395
103 G A -1.3568
104 Y A -0.4655
105 N A 0.0511
106 V A 0.0000
107 Y A 0.0000
108 Q A -1.7071
109 S A 0.0000
110 E A -3.2181
111 A A -2.2804
112 H A -1.9768
113 G A -1.7055
114 L A -1.4491
115 P A -1.1683
116 L A 0.0000
117 H A -0.6903
118 L A -0.5200
119 P A -0.9043
120 G A -1.5253
121 N A -1.8390
122 K A -3.2298
123 S A -2.2431
124 P A -2.5286
125 H A -2.8147
126 R A -3.6343
127 D A -3.6617
128 P A -2.2404
129 A A -1.1759
130 P A -1.3366
131 R A -2.0295
132 G A -1.4516
133 P A -1.0857
134 A A 0.0000
135 R A -1.4199
136 F A 0.0000
137 L A 0.0097
138 P A -0.1140
139 L A -0.0465
140 P A -1.0289
141 G A -1.5299
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 -0.6832 2.7831 View CSV PDB
4.5 -0.7748 2.671 View CSV PDB
5.0 -0.8895 2.5373 View CSV PDB
5.5 -1.0091 2.4158 View CSV PDB
6.0 -1.1145 2.3388 View CSV PDB
6.5 -1.1925 2.3045 View CSV PDB
7.0 -1.2429 2.2703 View CSV PDB
7.5 -1.2762 2.2046 View CSV PDB
8.0 -1.3 2.1144 View CSV PDB
8.5 -1.3141 2.0207 View CSV PDB
9.0 -1.3149 1.9438 View CSV PDB