Project name: R6mu_1

Status: done

Started: 2026-02-28 23:18:07
Chain sequence(s) A: SMLESLVGKILNLLTQVRLTGQNIDDLYADLVAGYEAGTITQIETYRNQFMQLLAQLLMLLDELLRLIRELMRFIKENNVSENLLIILEMLLTALDEYKWIFQQANALFTQLLIGLATGTLTQEQLDAIIAQLEALRKLGEQVSTKIDSLMNKIIKELYE
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5b0b99eeb6977/tmp/folded.pdb                 (00:04:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:27)
Show buried residues
Minimal score value
-3.9598
Maximal score value
0.8882
Average score
-0.9905
Total score value
-158.4869
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 -0.3656
2 M A 0.3027
3 L A -0.1947
4 E A -1.8299
5 S A -1.1766
6 L A -0.9197
7 V A 0.0000
8 G A -1.7012
9 K A -2.2389
10 I A 0.0000
11 L A -0.8802
12 N A -1.9015
13 L A 0.0000
14 L A 0.0000
15 T A -0.7557
16 Q A -0.7407
17 V A 0.0000
18 R A -0.6836
19 L A 0.2808
20 T A 0.0000
21 G A 0.0000
22 Q A -2.0966
23 N A -2.1126
24 I A 0.0000
25 D A -2.3404
26 D A -3.0278
27 L A -1.9493
28 Y A 0.0000
29 A A -1.6298
30 D A -2.0775
31 L A 0.0000
32 V A -0.8937
33 A A -1.0282
34 G A -0.8959
35 Y A -0.9224
36 E A -1.8307
37 A A -0.9135
38 G A -0.8660
39 T A -0.5101
40 I A -0.3254
41 T A -0.6377
42 Q A -1.6581
43 I A -1.1457
44 E A -2.5445
45 T A -1.9297
46 Y A -1.6062
47 R A -2.0650
48 N A -2.4762
49 Q A -1.9684
50 F A 0.0000
51 M A -1.1512
52 Q A -1.7605
53 L A -1.0016
54 L A 0.0000
55 A A -0.1851
56 Q A -0.3992
57 L A 0.0000
58 L A -0.0032
59 M A 0.3595
60 L A 0.0000
61 L A 0.0000
62 D A -2.0923
63 E A -1.5229
64 L A 0.0000
65 L A 0.0000
66 R A -2.5787
67 L A 0.0000
68 I A 0.0000
69 R A -2.6700
70 E A -2.3812
71 L A 0.0000
72 M A 0.0000
73 R A -3.6601
74 F A -2.3429
75 I A 0.0000
76 K A -3.9598
77 E A -3.7848
78 N A -2.9880
79 N A -2.9406
80 V A -1.2113
81 S A -1.3672
82 E A -2.1138
83 N A -1.4551
84 L A 0.0000
85 L A -0.9164
86 I A 0.6428
87 I A 0.0000
88 L A 0.0000
89 E A -0.9946
90 M A -0.1916
91 L A 0.0000
92 L A -0.8869
93 T A -1.1912
94 A A 0.0000
95 L A 0.0000
96 D A -2.2850
97 E A -1.7603
98 Y A 0.0000
99 K A -1.3746
100 W A -0.5844
101 I A 0.0000
102 F A 0.0000
103 Q A -1.2720
104 Q A -0.9264
105 A A -0.7889
106 N A -0.7558
107 A A -0.5875
108 L A -0.2523
109 F A 0.0000
110 T A -0.0290
111 Q A -0.0326
112 L A 0.0000
113 L A 0.0000
114 I A 0.8882
115 G A 0.0000
116 L A 0.5264
117 A A 0.1397
118 T A 0.2009
119 G A -0.2806
120 T A -0.1483
121 L A -0.6483
122 T A -1.5388
123 Q A -2.5082
124 E A -2.9755
125 Q A -2.1780
126 L A -1.4639
127 D A -2.0589
128 A A -1.3074
129 I A -0.6842
130 I A -0.4354
131 A A -0.5470
132 Q A -0.8331
133 L A 0.0000
134 E A -0.9284
135 A A -0.8834
136 L A 0.0000
137 R A -2.0014
138 K A -2.6540
139 L A -1.6046
140 G A -2.1392
141 E A -3.2585
142 Q A -2.6509
143 V A 0.0000
144 S A -1.9527
145 T A -1.6528
146 K A -1.7635
147 I A 0.0000
148 D A -1.5049
149 S A -1.3166
150 L A 0.0000
151 M A -1.0450
152 N A -1.6958
153 K A -1.9108
154 I A 0.0000
155 I A -0.5262
156 K A -1.9900
157 E A -1.6241
158 L A -0.4160
159 Y A 0.1529
160 E A -1.6157
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 -0.5425 2.1814 View CSV PDB
4.5 -0.634 2.0413 View CSV PDB
5.0 -0.7525 1.8625 View CSV PDB
5.5 -0.8798 1.8127 View CSV PDB
6.0 -0.9953 1.7692 View CSV PDB
6.5 -1.0799 1.7393 View CSV PDB
7.0 -1.1267 1.7241 View CSV PDB
7.5 -1.1443 1.7181 View CSV PDB
8.0 -1.1448 1.7161 View CSV PDB
8.5 -1.1343 1.7154 View CSV PDB
9.0 -1.1131 1.7152 View CSV PDB