Project name: 7c7a90be5e36d64

Status: done

Started: 2026-04-10 02:45:02
Chain sequence(s) A: PAADPAARYRALGRELLAEEARGSDGSLLAYGIAALRLGEIVEREGLSEEEQEPLLRRLAEEAAARPREREAAERKTQRPADAQLNQRGQQLVGRRLTLDAPLVNGRGHVRVGDSSWPVIADEDFAAGSKVEVIAVEGITLRIRPAVR
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c7a90be5e36d64/tmp/folded.pdb                (00:02:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)
Show buried residues
Minimal score value
-4.5435
Maximal score value
0.2033
Average score
-1.4205
Total score value
-210.2292
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 P A -0.4287
2 A A -0.4810
3 A A -0.9288
4 D A -2.1623
5 P A -1.7942
6 A A -2.0718
7 A A -1.4441
8 R A -1.2091
9 Y A 0.0000
10 R A -1.4546
11 A A -0.9601
12 L A 0.0000
13 G A 0.0000
14 R A -1.8326
15 E A 0.0000
16 L A 0.0000
17 L A 0.0000
18 A A 0.0000
19 E A -2.0733
20 E A -2.1632
21 A A -2.7100
22 R A -2.6397
23 G A -1.9355
24 S A -1.9185
25 D A -2.3302
26 G A -1.5813
27 S A -0.9014
28 L A 0.0000
29 L A 0.0000
30 A A -0.9088
31 Y A -0.6663
32 G A 0.0000
33 I A 0.0000
34 A A 0.0000
35 A A 0.0000
36 L A -0.9568
37 R A -1.2775
38 L A 0.0000
39 G A 0.0000
40 E A -2.8169
41 I A -2.1477
42 V A 0.0000
43 E A -3.9301
44 R A -3.8856
45 E A -3.4434
46 G A -2.6048
47 L A -1.6671
48 S A -1.2737
49 E A -1.8842
50 E A -1.8790
51 E A -2.2643
52 Q A 0.0000
53 E A 0.0000
54 P A -1.1998
55 L A -1.1020
56 L A 0.0000
57 R A -2.0502
58 R A -2.8283
59 L A -1.9558
60 A A 0.0000
61 E A -3.2172
62 E A -2.9763
63 A A 0.0000
64 A A -1.8766
65 A A -1.6759
66 R A -2.5326
67 P A -2.4457
68 R A -3.2684
69 E A -2.9085
70 R A -3.3963
71 E A -4.0174
72 A A -3.0220
73 A A 0.0000
74 E A -4.5405
75 R A -4.5435
76 K A -4.0788
77 T A -3.4614
78 Q A -3.7670
79 R A -3.6564
80 P A -1.9829
81 A A -2.3223
82 D A -2.3333
83 A A -1.9230
84 Q A -2.4781
85 L A 0.0000
86 N A -2.5464
87 Q A -2.2746
88 R A -1.9039
89 G A 0.0000
90 Q A -1.9249
91 Q A -2.1552
92 L A 0.0000
93 V A -0.3767
94 G A -0.9854
95 R A -2.0746
96 R A -2.7051
97 L A 0.0000
98 T A -2.0110
99 L A 0.0000
100 D A -2.4704
101 A A -0.9178
102 P A -0.9072
103 L A 0.0000
104 V A -0.7630
105 N A -2.1465
106 G A 0.0000
107 R A -1.4762
108 G A -0.7956
109 H A -1.0031
110 V A 0.0000
111 R A -2.7360
112 V A 0.0000
113 G A -2.2554
114 D A -2.8207
115 S A 0.0000
116 S A -1.3870
117 W A 0.0000
118 P A 0.0000
119 V A 0.0000
120 I A -1.0210
121 A A 0.0000
122 D A -3.3033
123 E A -3.6097
124 D A -2.8086
125 F A -1.6817
126 A A -0.7225
127 A A -1.2019
128 G A -1.4198
129 S A -1.4932
130 K A -2.3759
131 V A 0.0000
132 E A -1.6407
133 V A 0.0000
134 I A -0.0093
135 A A -0.2951
136 V A -0.8722
137 E A -2.0178
138 G A -1.3163
139 I A 0.0000
140 T A 0.0000
141 L A 0.0000
142 R A -0.7164
143 I A 0.0000
144 R A -1.9651
145 P A -1.1236
146 A A -1.0415
147 V A 0.2033
148 R A -0.9734
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 -1.159 2.5092 View CSV PDB
4.5 -1.2632 2.3686 View CSV PDB
5.0 -1.3989 2.2144 View CSV PDB
5.5 -1.5489 2.1044 View CSV PDB
6.0 -1.6948 2.0518 View CSV PDB
6.5 -1.8193 1.9992 View CSV PDB
7.0 -1.9105 1.9472 View CSV PDB
7.5 -1.97 1.8969 View CSV PDB
8.0 -2.0078 1.8512 View CSV PDB
8.5 -2.0292 1.8157 View CSV PDB
9.0 -2.0351 1.7945 View CSV PDB