Project name: R5mu_5

Status: done

Started: 2026-02-28 22:01:55
Chain sequence(s) A: SMLESLIQKILNLLTQVRLTGQNIDDLYADLVAGYEAGTLGQIETYRNQFMQLLAQLLMLLDELLRLIRELMRYVKENNVSENLLIILEEMLTALDEYKWIFQQANALFTQLLIGLATGTLTQEQLDAIIAQLEALRKLGEQVSTKIDSLMNKIKEELYE
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                                          (00:03:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eaaf7ce841eb9d9/tmp/folded.pdb                (00:03:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:03)
Show buried residues
Minimal score value
-3.9046
Maximal score value
1.1187
Average score
-1.1314
Total score value
-181.0252
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 S A -0.4508
2 M A 0.0986
3 L A -0.7057
4 E A -2.3417
5 S A -1.4190
6 L A 0.0000
7 I A 0.0000
8 Q A -2.1807
9 K A -2.1579
10 I A 0.0000
11 L A -0.9603
12 N A -1.6959
13 L A 0.0000
14 L A 0.0000
15 T A -1.1423
16 Q A -1.3483
17 V A 0.0000
18 R A -2.1986
19 L A -0.6444
20 T A 0.0000
21 G A -1.9479
22 Q A -2.4804
23 N A -2.2669
24 I A 0.0000
25 D A -2.3843
26 D A -2.8986
27 L A -1.8984
28 Y A -1.3636
29 A A -1.4852
30 D A -2.2048
31 L A 0.0000
32 V A -0.8189
33 A A -1.0136
34 G A -1.0005
35 Y A -0.9718
36 E A -1.9351
37 A A -0.9236
38 G A -0.9254
39 T A -0.6478
40 L A -0.6551
41 G A -1.0737
42 Q A -1.8289
43 I A -1.1354
44 E A -2.3011
45 T A -1.8289
46 Y A -1.7364
47 R A -2.0680
48 N A -2.1369
49 Q A -1.8523
50 F A 0.0000
51 M A -0.9810
52 Q A -1.6073
53 L A -0.7597
54 L A -0.4763
55 A A -0.0635
56 Q A -0.3320
57 L A 0.0000
58 L A 0.0905
59 M A 0.4018
60 L A 0.0000
61 L A 0.0000
62 D A -2.1732
63 E A -1.8091
64 L A 0.0000
65 L A 0.0000
66 R A -2.9698
67 L A 0.0000
68 I A 0.0000
69 R A -3.3366
70 E A -2.4665
71 L A 0.0000
72 M A -2.4642
73 R A -3.6747
74 Y A -2.3750
75 V A 0.0000
76 K A -3.9046
77 E A -3.7595
78 N A -2.9294
79 N A -2.9645
80 V A -1.3958
81 S A -1.4596
82 E A -2.0844
83 N A -1.3063
84 L A 0.0000
85 L A -0.9759
86 I A 0.2373
87 I A 0.0000
88 L A 0.0000
89 E A -2.1437
90 E A -2.2605
91 M A 0.0000
92 L A -1.8734
93 T A -1.9533
94 A A 0.0000
95 L A 0.0000
96 D A -2.4847
97 E A -1.6833
98 Y A 0.0000
99 K A -1.3099
100 W A -0.5857
101 I A 0.0000
102 F A 0.0000
103 Q A -1.2322
104 Q A -0.9251
105 A A -0.8779
106 N A -0.7404
107 A A -0.5843
108 L A -0.2415
109 F A 0.0000
110 T A -0.0403
111 Q A 0.0164
112 L A 0.0000
113 L A 0.0000
114 I A 1.1187
115 G A 0.0000
116 L A 0.5174
117 A A 0.1886
118 T A 0.2603
119 G A -0.2477
120 T A -0.1114
121 L A -0.6992
122 T A -1.6204
123 Q A -2.6625
124 E A -3.1474
125 Q A -2.3378
126 L A 0.0000
127 D A -2.3562
128 A A -1.5511
129 I A -0.8669
130 I A -0.6173
131 A A -0.7679
132 Q A -1.0411
133 L A 0.0000
134 E A -1.2577
135 A A -1.1075
136 L A 0.0000
137 R A -2.5769
138 K A -2.9381
139 L A -1.7522
140 G A 0.0000
141 E A -3.5711
142 Q A -2.7385
143 V A 0.0000
144 S A -2.0884
145 T A -1.5728
146 K A -2.0818
147 I A 0.0000
148 D A -1.4085
149 S A -1.3184
150 L A 0.0000
151 M A 0.0000
152 N A -2.6714
153 K A -2.5396
154 I A 0.0000
155 K A -2.3641
156 E A -2.9021
157 E A -1.8437
158 L A 0.0000
159 Y A -0.5552
160 E A -2.4057
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 -0.7175 2.2533 View CSV PDB
4.5 -0.8164 2.2225 View CSV PDB
5.0 -0.9457 2.1817 View CSV PDB
5.5 -1.0852 2.1378 View CSV PDB
6.0 -1.2131 2.0974 View CSV PDB
6.5 -1.3113 2.0674 View CSV PDB
7.0 -1.3722 2.0508 View CSV PDB
7.5 -1.4023 2.0439 View CSV PDB
8.0 -1.4135 2.0414 View CSV PDB
8.5 -1.413 2.0406 View CSV PDB
9.0 -1.4008 2.0404 View CSV PDB