Project name: 4uospI5.42

Status: done

Started: 2026-02-09 04:20:22
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
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5bdfd6997c04b0e/tmp/folded.pdb                (00:23:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:21)
Show buried residues
Minimal score value
-4.4923
Maximal score value
0.7002
Average score
-2.3703
Total score value
-445.6138
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 -1.8197
2 D A -2.5957
3 N A -2.8483
4 E A -3.8123
5 E A -3.6156
6 V A 0.0000
7 K A -3.8951
8 E A -3.9140
9 M A -3.0117
10 L A 0.0000
11 E A -4.4890
12 K A -3.9180
13 M A 0.0000
14 I A 0.0000
15 E A -3.8028
16 E A -3.9082
17 I A 0.0000
18 K A -3.3522
19 K A -3.5169
20 M A 0.0000
21 L A 0.0000
22 E A -3.6379
23 K A -3.1578
24 A A -2.4147
25 I A -2.5444
26 K A -3.7196
27 E A -3.5383
28 V A 0.0000
29 K A -4.1504
30 E A -4.0903
31 M A -3.0335
32 L A 0.0000
33 E A -4.2641
34 K A -3.5256
35 M A 0.0000
36 I A 0.0000
37 K A -3.8845
38 E A -3.5617
39 I A 0.0000
40 K A -3.7286
41 K A -4.0381
42 M A 0.0000
43 L A -3.4554
44 E A -3.8190
45 N A -3.4537
46 G A -2.8766
47 E A -3.5530
48 D A -3.4883
49 S A -3.1319
50 E A -3.9029
51 K A -3.7097
52 I A 0.0000
53 L A 0.0000
54 K A -3.3187
55 E A -3.1656
56 A A 0.0000
57 K A -3.7611
58 E A -3.3941
59 M A -2.8184
60 A A 0.0000
61 E A -4.1063
62 K A -3.2237
63 I A 0.0000
64 L A -2.3433
65 K A -2.8557
66 M A -1.9883
67 V A -1.3725
68 I A -1.7463
69 E A -2.5332
70 L A -1.9040
71 A A 0.0000
72 E A -3.2338
73 K A -2.8140
74 I A 0.0000
75 L A -2.8605
76 K A -3.6870
77 E A -3.5894
78 A A 0.0000
79 K A -4.2374
80 E A -4.1008
81 M A -3.2728
82 A A 0.0000
83 E A -4.2316
84 K A -3.5988
85 I A 0.0000
86 L A -3.3485
87 K A -3.8475
88 K A -3.2993
89 V A 0.0000
90 K A -4.1026
91 E A -3.4096
92 L A -2.1639
93 G A -2.0332
94 V A 0.0000
95 D A -3.3135
96 N A -3.7787
97 E A -3.7450
98 E A -3.2432
99 V A 0.0000
100 K A -3.7976
101 K A -3.6107
102 M A 0.0000
103 L A 0.0000
104 E A -4.2285
105 K A -3.6918
106 M A 0.0000
107 I A 0.0000
108 E A -3.3244
109 E A -3.0397
110 I A 0.0000
111 K A -3.0854
112 K A -3.3329
113 M A -2.5005
114 L A 0.0000
115 E A -3.6216
116 K A -3.1175
117 A A -2.3768
118 I A -2.4889
119 K A -3.6062
120 E A -3.3065
121 V A 0.0000
122 K A -4.0788
123 E A -4.0334
124 M A -2.9110
125 L A 0.0000
126 E A -4.1076
127 K A -3.4160
128 M A 0.0000
129 I A -2.6534
130 K A -3.1485
131 E A -2.9802
132 I A 0.0000
133 E A -3.1893
134 K A -3.5070
135 M A -3.1470
136 L A -3.2009
137 E A -3.6549
138 N A -3.2966
139 G A -2.7373
140 E A -3.3300
141 D A -3.3855
142 S A -3.2548
143 E A -3.9688
144 K A -3.6883
145 I A 0.0000
146 L A 0.0000
147 K A -3.6679
148 K A -3.1734
149 A A 0.0000
150 K A -3.7840
151 E A -3.5966
152 M A 0.0000
153 A A 0.0000
154 E A -3.9854
155 K A -2.9872
156 I A 0.0000
157 L A -2.3032
158 K A -2.7772
159 M A -1.8746
160 V A -1.3830
161 I A -1.8278
162 E A -2.7067
163 L A 0.0000
164 A A 0.0000
165 E A -3.4987
166 K A -3.0748
167 I A 0.0000
168 L A -3.0149
169 E A -3.8918
170 K A -3.3902
171 A A 0.0000
172 K A -4.4923
173 E A -4.1963
174 M A -3.2334
175 A A 0.0000
176 E A -4.2740
177 E A -3.4788
178 I A 0.0000
179 L A -2.7164
180 K A -3.4723
181 K A -2.7321
182 V A 0.0000
183 K A -2.3594
184 E A -2.1301
185 L A -1.1819
186 G A -0.7259
187 V A 0.7002
188 G A 0.0564
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 -2.6378 0.9136 View CSV PDB
4.5 -2.8247 0.8406 View CSV PDB
5.0 -3.0812 0.7286 View CSV PDB
5.5 -3.3487 0.5947 View CSV PDB
6.0 -3.5488 0.4689 View CSV PDB
6.5 -3.6164 0.3762 View CSV PDB
7.0 -3.5358 0.3312 View CSV PDB
7.5 -3.3433 0.3349 View CSV PDB
8.0 -3.09 0.3723 View CSV PDB
8.5 -2.809 0.4282 View CSV PDB
9.0 -2.5159 0.4951 View CSV PDB