Project name: 97fd5d7dbb63a67

Status: done

Started: 2025-05-12 09:15:09
Chain sequence(s) X: RQEMQEVQSSRSGRGGNFGFGDSRGGGGNFGPGPGSNFRGGSDGYGSGRGFGDGYNGYGGGPGGGNFGGSPGYGGGRGGYGGGGPGYGNQGGGYGGGYDNYGGGNYGSGNYNDFGNYNQQPSNYGPMKSGNFGGSRNMGGPYGGGNYGPGGS
input PDB
Selected Chain(s) X
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 X 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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97fd5d7dbb63a67/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.8957
Maximal score value
1.1062
Average score
-0.6767
Total score value
-102.8577
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 R X -3.2345
2 Q X -3.4134
3 E X -3.8957
4 M X -2.7934
5 Q X -3.2819
6 E X -3.6486
7 V X 0.0000
8 Q X -1.7966
9 S X -1.5382
10 S X -1.2115
11 R X 0.0000
12 S X -0.8123
13 G X -0.8594
14 R X -0.7107
15 G X 0.0000
16 G X -0.5514
17 N X -0.2417
18 F X 0.0506
19 G X 0.0639
20 F X -0.5551
21 G X 0.0000
22 D X -2.2952
23 S X -1.1603
24 R X -1.1621
25 G X 0.0000
26 G X -1.0437
27 G X 0.0000
28 G X 0.0000
29 N X -0.8840
30 F X 0.0000
31 G X 0.0000
32 P X -0.6237
33 G X 0.0000
34 P X -1.0828
35 G X -0.6644
36 S X -0.7506
37 N X -0.7933
38 F X 0.1922
39 R X -1.1318
40 G X -1.1605
41 G X -1.3468
42 S X -1.5594
43 D X -2.1127
44 G X -1.1237
45 Y X 0.2339
46 G X -0.5110
47 S X -0.9203
48 G X -0.9658
49 R X -0.5484
50 G X 0.0747
51 F X 1.0871
52 G X 0.0599
53 D X -0.8116
54 G X 0.0000
55 Y X -0.7817
56 N X -1.2192
57 G X 0.0000
58 Y X -0.4892
59 G X 0.0000
60 G X -0.2755
61 G X -0.2214
62 P X -0.6050
63 G X -0.9569
64 G X 0.0000
65 G X -0.9925
66 N X -0.6768
67 F X 1.0356
68 G X 0.1205
69 G X -0.4843
70 S X -0.6006
71 P X -0.4954
72 G X 0.0000
73 Y X -0.3632
74 G X -0.5305
75 G X -0.9042
76 G X -1.0266
77 R X -1.0509
78 G X -0.6501
79 G X -0.3912
80 Y X -0.1060
81 G X -0.2498
82 G X -0.4490
83 G X -0.7820
84 G X -0.7586
85 P X -0.4433
86 G X 0.4850
87 Y X 0.9326
88 G X -0.2571
89 N X -1.4715
90 Q X -1.6359
91 G X 0.0000
92 G X -0.7957
93 G X -0.4713
94 Y X 0.4690
95 G X -0.5764
96 G X -0.7338
97 G X -0.8409
98 Y X -0.2199
99 D X -1.9887
100 N X -1.8938
101 Y X -0.6438
102 G X -0.9366
103 G X -1.1713
104 G X -1.3147
105 N X -1.4675
106 Y X -0.3216
107 G X -0.2073
108 S X -0.1844
109 G X 0.0000
110 N X 0.0000
111 Y X -0.0459
112 N X -0.8055
113 D X -1.1789
114 F X -0.8772
115 G X -1.0619
116 N X -1.3005
117 Y X -0.6117
118 N X -1.3938
119 Q X -2.0112
120 Q X -1.9019
121 P X -1.3290
122 S X -0.9723
123 N X -0.7714
124 Y X 0.5721
125 G X -0.0976
126 P X -0.6337
127 M X 0.2035
128 K X 0.0000
129 S X -0.9255
130 G X -1.2043
131 N X -1.6121
132 F X -1.0592
133 G X -0.9744
134 G X -0.9288
135 S X -0.5091
136 R X -0.5167
137 N X -0.2737
138 M X 0.2325
139 G X -0.3586
140 G X -0.5553
141 P X -0.2611
142 Y X 0.5077
143 G X 0.0000
144 G X 0.0000
145 G X 0.0000
146 N X 0.0019
147 Y X 1.1062
148 G X 0.3150
149 P X -0.5267
150 G X -0.8806
151 G X -0.2997
152 S X -0.8907
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 0.0979 4.1307 View CSV PDB
4.5 0.0581 4.1307 View CSV PDB
5.0 0.0104 4.1307 View CSV PDB
5.5 -0.0409 4.1307 View CSV PDB
6.0 -0.092 4.1307 View CSV PDB
6.5 -0.1394 4.1307 View CSV PDB
7.0 -0.1803 4.1307 View CSV PDB
7.5 -0.2146 4.1307 View CSV PDB
8.0 -0.2433 4.1306 View CSV PDB
8.5 -0.2653 4.1305 View CSV PDB
9.0 -0.2795 4.1303 View CSV PDB