Project name: R5mu_3

Status: done

Started: 2026-02-28 22:01:29
Chain sequence(s) A: SMLESLVGKILNLLTQVRLTGQNIDDLYADLVAGYREGTLGQIETYRNQLIQLLAQLLMLLDELLRLIRELMRYIMENNVSENLLIILEEMLTALDEYKWIFQQANALFTQLLIGLATGTLTQEQLDAIIAQLEALRKLGEQVSTKIDSLMNKIKEELYE
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                                          (00:05:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/401f42dfbe193a6/tmp/folded.pdb                (00:05:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:26)
Show buried residues
Minimal score value
-3.3925
Maximal score value
1.0361
Average score
-1.041
Total score value
-166.5522
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 -0.3360
2 M A 0.3654
3 L A -0.1677
4 E A -1.7202
5 S A -1.1131
6 L A -0.8519
7 V A 0.0000
8 G A -1.5384
9 K A -2.1706
10 I A 0.0000
11 L A -1.2062
12 N A -1.9448
13 L A -1.1096
14 L A 0.0000
15 T A -0.8544
16 Q A -1.0262
17 V A 0.0000
18 R A -0.8435
19 L A 0.0855
20 T A 0.0000
21 G A 0.0000
22 Q A -2.3160
23 N A -2.2072
24 I A 0.0000
25 D A -2.4774
26 D A -2.9634
27 L A -1.9057
28 Y A 0.0000
29 A A -1.6833
30 D A -2.1415
31 L A 0.0000
32 V A -1.2302
33 A A -1.5219
34 G A -1.6532
35 Y A -1.6249
36 R A -2.9413
37 E A -2.8307
38 G A -1.8476
39 T A -1.3007
40 L A -1.0197
41 G A -1.1491
42 Q A -1.8849
43 I A -1.2936
44 E A -2.5936
45 T A -1.9223
46 Y A -1.4341
47 R A -1.7090
48 N A -2.1051
49 Q A -1.7015
50 L A 0.0000
51 I A -0.1257
52 Q A -1.2326
53 L A -0.5751
54 L A 0.0000
55 A A 0.2243
56 Q A -0.1899
57 L A 0.0000
58 L A 0.1165
59 M A 0.4316
60 L A 0.0000
61 L A 0.0000
62 D A -1.9931
63 E A -1.4079
64 L A 0.0000
65 L A -1.8647
66 R A -2.4220
67 L A 0.0000
68 I A 0.0000
69 R A -2.8520
70 E A -2.4136
71 L A 0.0000
72 M A 0.0000
73 R A -2.7802
74 Y A -1.5289
75 I A 0.0000
76 M A -1.2081
77 E A -2.4603
78 N A -2.1431
79 N A -2.0183
80 V A -0.6454
81 S A -0.9104
82 E A -1.7528
83 N A -1.4304
84 L A 0.0000
85 L A -0.6630
86 I A 0.3428
87 I A 0.0000
88 L A 0.0000
89 E A -1.8179
90 E A -1.6157
91 M A 0.0000
92 L A 0.0000
93 T A -1.8116
94 A A 0.0000
95 L A 0.0000
96 D A -2.3219
97 E A -1.6867
98 Y A 0.0000
99 K A -1.2711
100 W A -0.4707
101 I A 0.0000
102 F A 0.0000
103 Q A -1.1450
104 Q A -0.9254
105 A A 0.0000
106 N A -0.7807
107 A A -0.6915
108 L A -0.4104
109 F A 0.0000
110 T A 0.0214
111 Q A -0.1715
112 L A 0.0000
113 L A 0.0000
114 I A 1.0361
115 G A 0.0000
116 L A 0.5946
117 A A 0.1635
118 T A 0.2503
119 G A -0.2368
120 T A -0.1197
121 L A -0.6542
122 T A -1.5452
123 Q A -2.5228
124 E A -3.0313
125 Q A -2.3401
126 L A 0.0000
127 D A -2.1821
128 A A -1.4915
129 I A 0.0000
130 I A 0.0000
131 A A -0.9066
132 Q A -1.3062
133 L A 0.0000
134 E A -1.6889
135 A A -1.3358
136 L A 0.0000
137 R A -2.6412
138 K A -3.0989
139 L A -1.8767
140 G A -2.3745
141 E A -3.3925
142 Q A -2.6856
143 V A 0.0000
144 S A -1.9328
145 T A -1.5955
146 K A -1.8152
147 I A 0.0000
148 D A -1.5980
149 S A -1.4490
150 L A 0.0000
151 M A -1.6514
152 N A -2.7037
153 K A -2.7281
154 I A 0.0000
155 K A -2.1665
156 E A -2.7864
157 E A -1.9738
158 L A -0.5962
159 Y A -0.0990
160 E A -1.5799
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 -0.5849 2.2341 View CSV PDB
4.5 -0.681 2.1497 View CSV PDB
5.0 -0.8086 2.1094 View CSV PDB
5.5 -0.9475 2.0627 View CSV PDB
6.0 -1.076 2.017 View CSV PDB
6.5 -1.1753 1.9796 View CSV PDB
7.0 -1.237 1.9562 View CSV PDB
7.5 -1.2682 1.9454 View CSV PDB
8.0 -1.2821 1.9414 View CSV PDB
8.5 -1.286 1.94 View CSV PDB
9.0 -1.2802 1.9396 View CSV PDB