Project name: a3d_spi_WT [mutate: FW125A]

Status: done

Started: 2026-08-15 09:46:34
Chain sequence(s) A: MGTVLETKLETTTTFTQEQEALVVRSWNAIKKNSAELALKFFLKIFEIAPSAQKLFSFLKDSNVPLDQNPKLKPHALSVFLMTCESAVQLRKAGKVTVRESTLKKIGATHFRYGVVDEHFEVTKFALLETIKEAVPEMWSPAMKNAWGEAYDQLVNAIKSEMKPAS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Mutated residues FW125A
Energy difference between WT (input) and mutated protein (by FoldX) 0.449024 kcal/mol
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:08)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       FoldX:    Building mutant model                                                       (00:02:49)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/964fe28122c57a0/tmp/folded.pdb                (00:03:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:28)
Show buried residues
Minimal score value
-3.3658
Maximal score value
1.9501
Average score
-1.0554
Total score value
-175.1932
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 M A 1.0123
2 G A 0.6754
3 T A 1.0125
4 V A 1.9501
5 L A 1.2070
6 E A -0.8518
7 T A -0.9191
8 K A -1.8224
9 L A -0.4766
10 E A -1.6293
11 T A -0.7879
12 T A -0.5594
13 T A -0.4908
14 T A -0.9905
15 F A 0.0000
16 T A -1.7380
17 Q A -2.4932
18 E A -2.4855
19 Q A -1.7617
20 E A 0.0000
21 A A -1.3724
22 L A -1.2631
23 V A 0.0000
24 V A -1.1284
25 R A -1.9224
26 S A 0.0000
27 W A 0.0000
28 N A -2.2423
29 A A -1.6310
30 I A 0.0000
31 K A -2.5841
32 K A -3.0416
33 N A -2.5414
34 S A -2.0755
35 A A -1.7892
36 E A -2.7681
37 L A 0.0000
38 A A 0.0000
39 L A -1.8513
40 K A -2.2296
41 F A 0.0000
42 F A 0.0000
43 L A -1.0940
44 K A -1.2568
45 I A 0.0000
46 F A 0.0000
47 E A -1.8033
48 I A -0.3569
49 A A -0.7541
50 P A -1.1074
51 S A -1.0051
52 A A 0.0000
53 Q A -1.5063
54 K A -2.1650
55 L A -0.7818
56 F A -0.7130
57 S A -0.8830
58 F A -0.9204
59 L A -1.6569
60 K A -3.0544
61 D A -2.8713
62 S A -1.6191
63 N A -1.4943
64 V A -0.5375
65 P A -0.8909
66 L A -1.1289
67 D A -2.5672
68 Q A -2.1546
69 N A 0.0000
70 P A -1.7302
71 K A -2.3051
72 L A 0.0000
73 K A -2.4922
74 P A -1.4388
75 H A -1.3896
76 A A 0.0000
77 L A -0.2705
78 S A 0.0836
79 V A 0.2510
80 F A 0.0000
81 L A 0.5872
82 M A 0.2504
83 T A 0.0000
84 C A 0.0000
85 E A -1.1656
86 S A 0.0000
87 A A 0.0000
88 V A -1.2510
89 Q A 0.0000
90 L A 0.0000
91 R A -2.5413
92 K A -2.5581
93 A A -1.7520
94 G A -1.9513
95 K A -2.2977
96 V A -1.6614
97 T A -1.4541
98 V A -1.5138
99 R A -2.8355
100 E A -3.3658
101 S A -2.5316
102 T A -2.2128
103 L A -2.3350
104 K A -3.3403
105 K A -2.4990
106 I A -1.4202
107 G A 0.0000
108 A A -1.4919
109 T A -0.9066
110 H A -0.2063
111 F A -0.0465
112 R A -1.1023
113 Y A 0.3355
114 G A 0.3544
115 V A 0.1173
116 V A -0.3043
117 D A -2.6350
118 E A -2.9879
119 H A -1.7107
120 F A 0.0000
121 E A -2.7399
122 V A -1.2511
123 T A -0.9128
124 K A -1.0239
125 W A 0.0101 mutated: FW125A
126 A A 0.0000
127 L A 0.0000
128 L A 0.0000
129 E A -1.3607
130 T A 0.0000
131 I A 0.0000
132 K A -2.0819
133 E A -2.6627
134 A A -1.6197
135 V A 0.0000
136 P A -1.7752
137 E A -2.0306
138 M A -0.8519
139 W A -0.9175
140 S A -0.7527
141 P A -0.8736
142 A A -1.0383
143 M A 0.0000
144 K A -1.7995
145 N A -1.9302
146 A A 0.0000
147 W A 0.0000
148 G A 0.0000
149 E A -1.5058
150 A A 0.0000
151 Y A 0.0000
152 D A -1.8237
153 Q A -1.8411
154 L A 0.0000
155 V A 0.0000
156 N A -2.0387
157 A A -1.6940
158 I A 0.0000
159 K A -1.8208
160 S A -1.4891
161 E A -2.0132
162 M A -1.3737
163 K A -1.7742
164 P A -1.1264
165 A A -1.0044
166 S A -0.4395
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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 -1.0636 2.4123 View CSV PDB
4.5 -1.1424 2.3196 View CSV PDB
5.0 -1.2395 2.198 View CSV PDB
5.5 -1.3302 2.0679 View CSV PDB
6.0 -1.3867 1.9491 View CSV PDB
6.5 -1.3891 1.8618 View CSV PDB
7.0 -1.3369 1.8142 View CSV PDB
7.5 -1.2473 1.7944 View CSV PDB
8.0 -1.1383 1.7875 View CSV PDB
8.5 -1.0192 1.7852 View CSV PDB
9.0 -0.8929 1.7845 View CSV PDB