Project name: R6mu_4

Status: done

Started: 2026-02-28 23:19:06
Chain sequence(s) A: SMLESLVGKILNLLTQVRYLGQNIDDLYADLVAGYRNGTLGQIETYRNQFMQLLAQLLMLLDELLRLIRELMRFIKENNVSENLLIILEEMLTALDEYKWIFQQANALFTQLLIGLATGTLTQEQLDAIIAQLEALRKLGEQISTLIDSLMNKIKEELYE
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 partially or entirely disordered. Average 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                                          (00:05:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/501b9837cf9c24c/tmp/folded.pdb                (00:05:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:11)
Show buried residues
Minimal score value
-3.867
Maximal score value
1.1682
Average score
-1.1386
Total score value
-182.1813
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 -0.2925
2 M A 0.4718
3 L A -0.1063
4 E A -1.6213
5 S A -1.0783
6 L A -0.8019
7 V A 0.0000
8 G A -1.7272
9 K A -2.1457
10 I A 0.0000
11 L A -1.2910
12 N A -1.8743
13 L A 0.0000
14 L A 0.0000
15 T A -0.7210
16 Q A -0.8132
17 V A 0.0000
18 R A -1.0093
19 Y A 0.0689
20 L A -0.6248
21 G A 0.0000
22 Q A -2.0325
23 N A -2.0353
24 I A 0.0000
25 D A -2.3500
26 D A -2.9474
27 L A -1.9368
28 Y A 0.0000
29 A A -1.7588
30 D A -2.0900
31 L A 0.0000
32 V A -1.0624
33 A A -1.4409
34 G A -1.4889
35 Y A -1.4889
36 R A -2.5064
37 N A -2.2847
38 G A -1.5681
39 T A -1.0795
40 L A -0.8970
41 G A -1.0929
42 Q A -1.8713
43 I A -1.2640
44 E A -2.5850
45 T A -2.0416
46 Y A -1.7874
47 R A -2.2653
48 N A -2.6091
49 Q A -2.1134
50 F A 0.0000
51 M A -1.1829
52 Q A -1.7850
53 L A -0.9436
54 L A 0.0000
55 A A -0.1015
56 Q A -0.3229
57 L A 0.0000
58 L A 0.0257
59 M A 0.3213
60 L A 0.0000
61 L A 0.0000
62 D A -2.1001
63 E A -1.5614
64 L A 0.0000
65 L A -2.0158
66 R A -2.5637
67 L A 0.0000
68 I A 0.0000
69 R A -3.3059
70 E A -2.5557
71 L A 0.0000
72 M A 0.0000
73 R A -3.7537
74 F A -2.2560
75 I A 0.0000
76 K A -3.8670
77 E A -3.6874
78 N A -2.8358
79 N A -2.8425
80 V A -1.1221
81 S A -1.3935
82 E A -2.1264
83 N A -1.6480
84 L A 0.0000
85 L A -1.0615
86 I A 0.1960
87 I A 0.0000
88 L A 0.0000
89 E A -2.2402
90 E A -2.0598
91 M A 0.0000
92 L A -1.8394
93 T A -1.9448
94 A A 0.0000
95 L A 0.0000
96 D A -2.3154
97 E A -1.6911
98 Y A 0.0000
99 K A -1.4504
100 W A -0.5413
101 I A 0.0000
102 F A 0.0000
103 Q A -1.2571
104 Q A -0.9234
105 A A -0.9383
106 N A -0.7169
107 A A -0.5696
108 L A -0.2815
109 F A 0.0000
110 T A 0.0016
111 Q A 0.0399
112 L A 0.0000
113 L A 0.0000
114 I A 1.1682
115 G A 0.0000
116 L A 0.5288
117 A A 0.1869
118 T A 0.2767
119 G A -0.2366
120 T A -0.0996
121 L A -0.6163
122 T A -1.5336
123 Q A -2.4841
124 E A -2.9420
125 Q A -2.1756
126 L A 0.0000
127 D A -1.9696
128 A A -1.3748
129 I A -0.8753
130 I A 0.0000
131 A A -0.9266
132 Q A -1.2715
133 L A 0.0000
134 E A -1.8111
135 A A -1.4443
136 L A 0.0000
137 R A -2.7873
138 K A -3.0689
139 L A -1.8382
140 G A -2.1501
141 E A -3.1951
142 Q A -2.3755
143 I A 0.0000
144 S A -1.5267
145 T A -0.9327
146 L A -0.5785
147 I A 0.0000
148 D A -0.9523
149 S A -0.8600
150 L A 0.0000
151 M A -1.4553
152 N A -2.8333
153 K A -3.0441
154 I A 0.0000
155 K A -2.8864
156 E A -3.5822
157 E A -2.8333
158 L A -1.4076
159 Y A -0.7573
160 E A -2.1353
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7471 2.3403 View CSV PDB
4.5 -0.8407 2.3062 View CSV PDB
5.0 -0.9663 2.2629 View CSV PDB
5.5 -1.1039 2.2176 View CSV PDB
6.0 -1.231 2.1773 View CSV PDB
6.5 -1.328 2.1488 View CSV PDB
7.0 -1.3855 2.1339 View CSV PDB
7.5 -1.4105 2.1279 View CSV PDB
8.0 -1.4166 2.1258 View CSV PDB
8.5 -1.4122 2.1251 View CSV PDB
9.0 -1.3979 2.1249 View CSV PDB