Project name: 2a9800d3f019f9d

Status: done

Started: 2025-05-12 08:48:27
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a9800d3f019f9d/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)
Show buried residues
Minimal score value
-2.9777
Maximal score value
1.348
Average score
-0.6504
Total score value
-98.8651
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 -2.8716
2 Q X -2.8839
3 E X -2.9777
4 M X -1.2486
5 Q X -1.9302
6 E X -1.8567
7 V X 0.0406
8 Q X -0.7981
9 S X -1.2231
10 S X -0.9535
11 R X -1.2290
12 S X -1.1497
13 G X -1.2899
14 R X -2.1252
15 G X 0.0000
16 G X 0.0000
17 N X -0.8736
18 F X 0.0000
19 G X -0.3416
20 F X 0.9777
21 G X -0.7857
22 D X -1.4885
23 S X 0.0000
24 R X -1.3767
25 G X -1.1078
26 G X -1.1263
27 G X -1.1320
28 G X -0.9126
29 N X -0.9209
30 F X 0.1316
31 G X -0.2910
32 P X -0.5455
33 G X -0.4832
34 P X 0.0000
35 G X -1.1032
36 S X -1.0060
37 N X -0.9491
38 F X 0.5502
39 R X -0.8059
40 G X -0.3099
41 G X -0.1809
42 S X -0.5687
43 D X -1.3321
44 G X -1.0175
45 Y X -0.3932
46 G X -1.0024
47 S X -1.4445
48 G X -1.5824
49 R X -2.3513
50 G X -1.8320
51 F X -1.1834
52 G X -1.6421
53 D X -2.1397
54 G X -1.4148
55 Y X -1.0002
56 N X -1.7876
57 G X -0.9131
58 Y X -1.2129
59 G X -1.4196
60 G X -1.0822
61 G X -0.9978
62 P X -0.6177
63 G X -0.9423
64 G X -0.6656
65 G X -0.8285
66 N X -0.9992
67 F X -0.0691
68 G X -0.3649
69 G X -0.1886
70 S X -0.2900
71 P X -0.7968
72 G X -0.2589
73 Y X 0.7286
74 G X 0.0647
75 G X -0.4791
76 G X -0.5525
77 R X 0.0000
78 G X -0.2773
79 G X 0.0025
80 Y X 0.8523
81 G X 0.1994
82 G X -0.1777
83 G X 0.0000
84 G X 0.0000
85 P X -0.2772
86 G X -0.1318
87 Y X -0.5745
88 G X -1.1357
89 N X -1.7636
90 Q X -1.6385
91 G X -1.2248
92 G X -0.9774
93 G X -0.6375
94 Y X 0.6878
95 G X -0.1192
96 G X -0.4614
97 G X -0.4991
98 Y X -0.3796
99 D X -1.2073
100 N X -1.6465
101 Y X -0.7281
102 G X -1.0995
103 G X -1.2640
104 G X -0.9788
105 N X -0.7557
106 Y X 0.0000
107 G X -0.8328
108 S X -0.7355
109 G X -0.8899
110 N X -0.9776
111 Y X 0.0000
112 N X 0.0000
113 D X -0.1092
114 F X 1.3480
115 G X 0.2990
116 N X 0.0325
117 Y X 0.1914
118 N X -1.5137
119 Q X -1.6230
120 Q X -1.9563
121 P X -0.9757
122 S X -0.1179
123 N X 0.5521
124 Y X 1.3184
125 G X 0.3623
126 P X -0.3402
127 M X -0.5609
128 K X -1.1495
129 S X -1.2968
130 G X 0.0000
131 N X -0.5403
132 F X -0.1820
133 G X -0.4761
134 G X -0.5735
135 S X 0.0000
136 R X -0.3231
137 N X 0.0000
138 M X 0.1594
139 G X -0.0146
140 G X -0.1517
141 P X 0.0473
142 Y X 0.5353
143 G X -0.1997
144 G X -0.6155
145 G X 0.0000
146 N X -0.5624
147 Y X -0.2525
148 G X -0.2349
149 P X -0.9086
150 G X 0.0000
151 G X -0.2220
152 S X -0.0068
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 0.0391 4.2115 View CSV PDB
4.5 0.0115 4.1298 View CSV PDB
5.0 -0.0229 4.0437 View CSV PDB
5.5 -0.06 3.9561 View CSV PDB
6.0 -0.0965 3.8682 View CSV PDB
6.5 -0.129 3.7804 View CSV PDB
7.0 -0.1559 3.6937 View CSV PDB
7.5 -0.1776 3.6103 View CSV PDB
8.0 -0.1955 3.5356 View CSV PDB
8.5 -0.2097 3.4792 View CSV PDB
9.0 -0.2195 3.4465 View CSV PDB