Project name: 4uospI5.42 [mutate: VG187A]

Status: done

Started: 2026-02-09 04:52:37
Chain sequence(s) A: GDNEEVKEMLEKMIEEIKKMLEKAIKEVKEMLEKMIKEIKKMLENGEDSEKILKEAKEMAEKILKMVIELAEKILKEAKEMAEKILKKVKELGVDNEEVKKMLEKMIEEIKKMLEKAIKEVKEMLEKMIKEIEKMLENGEDSEKILKKAKEMAEKILKMVIELAEKILEKAKEMAEEILKKVKELGVG
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
Mutated residues VG187A
Energy difference between WT (input) and mutated protein (by FoldX) -1.30591 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       FoldX:    Building mutant model                                                       (00:10:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/31a451b39d7d0ff/tmp/folded.pdb                (00:10:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:31)
Show buried residues
Minimal score value
-4.5596
Maximal score value
0.0
Average score
-2.3879
Total score value
-448.9235
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 G A -1.8484
2 D A -2.9422
3 N A -3.2589
4 E A -3.8843
5 E A -3.6467
6 V A 0.0000
7 K A -3.9164
8 E A -3.9024
9 M A -2.9979
10 L A 0.0000
11 E A -4.5045
12 K A -3.9405
13 M A 0.0000
14 I A 0.0000
15 E A -3.9065
16 E A -4.0977
17 I A 0.0000
18 K A -3.4466
19 K A -3.6594
20 M A 0.0000
21 L A 0.0000
22 E A -3.6371
23 K A -3.1189
24 A A -2.3644
25 I A -2.4869
26 K A -3.6255
27 E A -3.3931
28 V A 0.0000
29 K A -4.0549
30 E A -3.8996
31 M A -2.9316
32 L A 0.0000
33 E A -4.2289
34 K A -3.4308
35 M A 0.0000
36 I A 0.0000
37 K A -3.8894
38 E A -3.5517
39 I A 0.0000
40 K A -3.6945
41 K A -3.9733
42 M A 0.0000
43 L A -3.3737
44 E A -3.7621
45 N A -3.3656
46 G A -2.7527
47 E A -3.2790
48 D A -3.3319
49 S A -3.0484
50 E A -3.8404
51 K A -3.5798
52 I A 0.0000
53 L A 0.0000
54 K A -3.4273
55 E A -3.2861
56 A A 0.0000
57 K A -3.8756
58 E A -3.5933
59 M A -2.9103
60 A A 0.0000
61 E A -4.1561
62 K A -3.2596
63 I A 0.0000
64 L A -2.3209
65 K A -2.6737
66 M A -1.9069
67 V A -1.3792
68 I A -1.8105
69 E A -2.5903
70 L A -1.9719
71 A A 0.0000
72 E A -3.4636
73 K A -3.0005
74 I A 0.0000
75 L A -2.7252
76 K A -3.4483
77 E A -3.2656
78 A A 0.0000
79 K A -3.5703
80 E A -3.0945
81 M A -2.7658
82 A A 0.0000
83 E A -3.8496
84 K A -3.3303
85 I A 0.0000
86 L A -3.2550
87 K A -3.8488
88 K A -3.3084
89 V A 0.0000
90 K A -4.1274
91 E A -3.4248
92 L A -2.1926
93 G A -2.0602
94 V A 0.0000
95 D A -3.3361
96 N A -3.8932
97 E A -3.7886
98 E A -3.2850
99 V A 0.0000
100 K A -3.9226
101 K A -3.9605
102 M A 0.0000
103 L A 0.0000
104 E A -4.2761
105 K A -3.7528
106 M A 0.0000
107 I A 0.0000
108 E A -3.1732
109 E A -2.8199
110 I A 0.0000
111 K A -2.9894
112 K A -3.2336
113 M A -2.4145
114 L A 0.0000
115 E A -3.6392
116 K A -3.1575
117 A A -2.4546
118 I A -2.5740
119 K A -3.7473
120 E A -3.5431
121 V A 0.0000
122 K A -4.1947
123 E A -4.0848
124 M A -2.8790
125 L A 0.0000
126 E A -4.0326
127 K A -3.0862
128 M A 0.0000
129 I A -2.5441
130 K A -2.9892
131 E A -2.8643
132 I A 0.0000
133 E A -3.1392
134 K A -3.5158
135 M A -3.1592
136 L A -3.2078
137 E A -3.6659
138 N A -3.3102
139 G A -2.7512
140 E A -3.3575
141 D A -3.3998
142 S A -3.2616
143 E A -3.9769
144 K A -3.7410
145 I A 0.0000
146 L A 0.0000
147 K A -3.8143
148 K A -3.3242
149 A A 0.0000
150 K A -4.1445
151 E A -3.8442
152 M A 0.0000
153 A A 0.0000
154 E A -4.0879
155 K A -3.0085
156 I A 0.0000
157 L A -2.3099
158 K A -2.7570
159 M A -1.8869
160 V A -1.3868
161 I A -1.7748
162 E A -2.6734
163 L A 0.0000
164 A A 0.0000
165 E A -3.4537
166 K A -3.0061
167 I A 0.0000
168 L A -3.0129
169 E A -3.8956
170 K A -3.3785
171 A A 0.0000
172 K A -4.5596
173 E A -4.2835
174 M A 0.0000
175 A A 0.0000
176 E A -4.3644
177 E A -3.5815
178 I A 0.0000
179 L A -2.9046
180 K A -3.7491
181 K A -2.8828
182 V A 0.0000
183 K A -3.4322
184 E A -3.0226
185 L A -2.0178
186 G A -2.0073
187 G A -1.6664 mutated: VG187A
188 G A -1.1111
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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 -2.6488 0.0 View CSV PDB
4.5 -2.8335 0.0 View CSV PDB
5.0 -3.084 0.0 View CSV PDB
5.5 -3.343 0.0 View CSV PDB
6.0 -3.5334 0.0 View CSV PDB
6.5 -3.5917 0.0 View CSV PDB
7.0 -3.5051 0.0 View CSV PDB
7.5 -3.3107 0.0 View CSV PDB
8.0 -3.0578 0.0 View CSV PDB
8.5 -2.7778 0.0 View CSV PDB
9.0 -2.4858 0.0 View CSV PDB