Project name: f2fb4af86d46f36

Status: done

Started: 2026-07-20 21:07:24
Chain sequence(s) A: HHLLASDEEIQDVSGTWYLKAMTVDREFPEMNLESVTPMTLTTLEGGNLEAKVTMLISGRCQEVKAVLEKTDEPGKYTADGGKHVAYIIRSHVKDHYIFYSEGELHGKPVRGVKLVGRDPKNNLEALEDFEKAAGARGLSTESILIPRQSETCSPGSD
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                                          (00:03:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f2fb4af86d46f36/tmp/folded.pdb                (00:03:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)
Show buried residues
Minimal score value
-4.4373
Maximal score value
1.5524
Average score
-1.2541
Total score value
-198.145
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 H A -1.0315
2 H A -0.6255
3 L A 0.6213
4 L A 0.3996
5 A A 0.0000
6 S A -2.3800
7 D A -3.1464
8 E A -4.0873
9 E A -4.4373
10 I A 0.0000
11 Q A -3.5320
12 D A -3.2672
13 V A 0.0000
14 S A -1.1790
15 G A -0.6106
16 T A -0.6163
17 W A -0.5906
18 Y A -0.8743
19 L A 0.0000
20 K A -0.2348
21 A A 0.0000
22 M A 0.7573
23 T A 0.0000
24 V A -0.5776
25 D A -1.7072
26 R A -2.8344
27 E A -2.5313
28 F A -0.6982
29 P A -1.5745
30 E A -1.8743
31 M A -0.7547
32 N A -1.7773
33 L A 0.0000
34 E A -2.2981
35 S A 0.0000
36 V A 0.0000
37 T A 0.0000
38 P A -0.7253
39 M A 0.0000
40 T A -0.6862
41 L A 0.0000
42 T A -0.5661
43 T A -1.1491
44 L A -0.8806
45 E A -2.0638
46 G A -2.3269
47 G A -1.8827
48 N A -1.3914
49 L A 0.0000
50 E A -0.9682
51 A A -0.9265
52 K A -1.7250
53 V A 0.0000
54 T A -1.6248
55 M A 0.0000
56 L A 0.0000
57 I A -1.8040
58 S A -1.6939
59 G A -1.7666
60 R A -2.5136
61 C A -1.6103
62 Q A -2.2312
63 E A -2.6613
64 V A -1.6227
65 K A -2.2297
66 A A -1.0832
67 V A -0.7582
68 L A 0.0000
69 E A -1.8700
70 K A -2.1733
71 T A -2.2057
72 D A -2.7599
73 E A -2.6529
74 P A -1.6301
75 G A 0.0000
76 K A -1.3055
77 Y A 0.0000
78 T A -1.5075
79 A A -1.6555
80 D A -2.4421
81 G A -1.9972
82 G A -1.9991
83 K A -2.3530
84 H A -2.1755
85 V A -1.2712
86 A A -0.5903
87 Y A 0.1285
88 I A 0.0000
89 I A 0.2560
90 R A -1.0610
91 S A 0.0000
92 H A -1.9879
93 V A -1.8040
94 K A -3.0036
95 D A -3.0022
96 H A 0.0000
97 Y A -0.8046
98 I A 0.0000
99 F A 0.0849
100 Y A 0.0000
101 S A -1.1570
102 E A -2.1796
103 G A -2.2799
104 E A -2.5100
105 L A -0.9794
106 H A -1.5641
107 G A -1.8385
108 K A -2.4023
109 P A -2.0907
110 V A -1.6895
111 R A -1.7329
112 G A -0.8330
113 V A 0.0000
114 K A -0.1898
115 L A 0.0000
116 V A 0.0000
117 G A 0.0000
118 R A -3.0326
119 D A -3.4782
120 P A -2.8609
121 K A -3.1218
122 N A -2.3025
123 N A -1.7436
124 L A -0.2880
125 E A -2.1795
126 A A 0.0000
127 L A -1.6485
128 E A -2.9013
129 D A -2.5455
130 F A 0.0000
131 E A -3.2182
132 K A -3.1459
133 A A -1.8476
134 A A 0.0000
135 G A -1.8829
136 A A -1.1585
137 R A -1.2624
138 G A -1.2634
139 L A 0.0000
140 S A -1.1593
141 T A -0.7637
142 E A -1.0799
143 S A -0.4990
144 I A 0.7990
145 L A 1.1123
146 I A 1.5524
147 P A 0.0000
148 R A -1.8904
149 Q A -1.4413
150 S A -1.6397
151 E A -2.1362
152 T A -1.0375
153 C A -1.2579
154 S A -1.0956
155 P A -1.3864
156 G A -1.2840
157 S A -1.4116
158 D A -2.0620
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 -0.9082 1.9426 View CSV PDB
4.5 -1.0199 1.8446 View CSV PDB
5.0 -1.1658 1.8025 View CSV PDB
5.5 -1.3166 1.7551 View CSV PDB
6.0 -1.4418 1.7141 View CSV PDB
6.5 -1.5224 1.6906 View CSV PDB
7.0 -1.556 1.6904 View CSV PDB
7.5 -1.5558 1.7096 View CSV PDB
8.0 -1.5366 1.7392 View CSV PDB
8.5 -1.5051 1.7729 View CSV PDB
9.0 -1.4623 1.8077 View CSV PDB