Project name: 9ecc5525d1b8bf

Status: done

Started: 2025-05-15 16:15:15
Chain sequence(s) A: GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQ
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]                                                (00:00:00)
[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-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                                          (00:03:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ecc5525d1b8bf/tmp/folded.pdb                 (00:03:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-3.7574
Maximal score value
1.4381
Average score
-1.3424
Total score value
-204.0391
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 -0.9613
2 L A -1.1908
3 S A -1.6514
4 D A -2.7040
5 G A -2.0412
6 E A -2.3626
7 W A 0.0000
8 Q A -2.6776
9 Q A -2.3107
10 V A 0.0000
11 L A -1.5362
12 N A -1.8459
13 V A 0.0000
14 W A 0.0000
15 G A -1.6358
16 K A -1.7087
17 V A 0.0000
18 E A -2.2269
19 A A -1.4213
20 D A -1.5386
21 I A -0.8346
22 A A -1.0353
23 G A -1.2764
24 H A 0.0000
25 G A 0.0000
26 Q A 0.0000
27 E A -1.4796
28 V A 0.0000
29 L A 0.0000
30 I A -1.3939
31 R A -1.6773
32 L A 0.0000
33 F A 0.0000
34 T A -1.1180
35 G A -0.9205
36 H A -1.0177
37 P A -1.5535
38 E A -1.9386
39 T A 0.0000
40 L A -2.3805
41 E A -3.4474
42 K A -2.8547
43 F A -2.5608
44 D A -3.4685
45 K A -3.2004
46 F A 0.0000
47 K A -3.7574
48 H A -2.9795
49 L A 0.0000
50 K A -2.8457
51 T A -2.4263
52 E A -3.0395
53 A A -2.1379
54 E A -2.8256
55 M A 0.0000
56 K A -2.9695
57 A A -2.1878
58 S A 0.0000
59 E A -3.7500
60 D A -3.6671
61 L A 0.0000
62 K A -2.8595
63 K A -2.7738
64 H A -1.1941
65 G A 0.0000
66 T A -0.2153
67 V A 1.4381
68 V A 0.9732
69 L A 0.0000
70 T A 0.3902
71 A A 0.4298
72 L A 0.0000
73 G A 0.0000
74 G A -1.2505
75 I A 0.0000
76 L A 0.0000
77 K A -2.6242
78 K A -2.7035
79 K A -2.5774
80 G A -1.8690
81 H A -2.3649
82 H A 0.0000
83 E A -2.9121
84 A A -1.7201
85 E A -1.8725
86 L A 0.0000
87 K A -2.4184
88 P A -1.4112
89 L A -0.6879
90 A A 0.0000
91 Q A -1.7528
92 S A -1.6304
93 H A -1.5151
94 A A 0.0000
95 T A -1.5590
96 K A -2.7288
97 H A -2.6036
98 K A -2.6326
99 I A -1.4492
100 P A -1.0148
101 I A -0.8367
102 K A -1.5164
103 Y A -0.7478
104 L A -0.9028
105 E A -1.8967
106 F A -0.9736
107 I A -0.7547
108 S A -1.2758
109 D A -1.9302
110 A A 0.0000
111 I A 0.0000
112 I A -0.8505
113 H A -1.4867
114 V A 0.0000
115 L A 0.0000
116 H A -2.0824
117 S A -1.6371
118 K A -2.0488
119 H A -1.9968
120 P A -1.8084
121 G A -1.8274
122 D A -2.4881
123 F A -1.8691
124 G A -1.7298
125 A A -1.4001
126 D A -2.1799
127 A A 0.0000
128 Q A -1.5175
129 G A -1.4052
130 A A 0.0000
131 M A 0.0000
132 T A -1.2307
133 K A -1.3499
134 A A 0.0000
135 L A 0.0000
136 E A -1.7531
137 L A -1.1455
138 F A -0.8564
139 R A -1.7053
140 N A -1.8779
141 D A -1.9878
142 I A 0.0000
143 A A -1.6371
144 A A -1.9648
145 K A -2.2819
146 Y A 0.0000
147 K A -2.8306
148 E A -2.6724
149 L A -1.3215
150 G A -1.6174
151 F A -1.3620
152 Q A -1.6159
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 -1.2604 0.9753 View CSV PDB
4.5 -1.3518 0.9548 View CSV PDB
5.0 -1.4585 0.93 View CSV PDB
5.5 -1.5529 0.9049 View CSV PDB
6.0 -1.6081 0.8835 View CSV PDB
6.5 -1.6106 0.9563 View CSV PDB
7.0 -1.5676 1.0895 View CSV PDB
7.5 -1.4963 1.2348 View CSV PDB
8.0 -1.4098 1.3843 View CSV PDB
8.5 -1.312 1.5347 View CSV PDB
9.0 -1.2025 1.6838 View CSV PDB