Project name: fa65f0841c302e0

Status: done

Started: 2025-02-22 07:02:02
Chain sequence(s) A: MTKFTILLISLLFCIAHTCSASKWQHQQDSCRKQLQGVNLTPCEKHIMEKIQGRGDDDDDDDDDNHILRTMRGRINYIRRNEGKDEDEEEEGHMQKCCTEMSELRSPKCQCKALQKIMENQSEELEEKQKKKMEKELINLATMCRFGPMIQCDLSSDD
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]                                                (00:00:01)
[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 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 partially or entirely disordered. Average 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                                          (00:04:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa65f0841c302e0/tmp/folded.pdb                (00:04:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:34)
Show buried residues
Minimal score value
-5.2878
Maximal score value
4.6262
Average score
-1.4708
Total score value
-232.3864
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 M A 1.3225
2 T A 0.8953
3 K A 0.5858
4 F A 2.7919
5 T A 2.6430
6 I A 3.7116
7 L A 3.8733
8 L A 3.9262
9 I A 4.6262
10 S A 4.0952
11 L A 4.4472
12 L A 4.6156
13 F A 4.1875
14 C A 3.1917
15 I A 3.0822
16 A A 1.7970
17 H A 0.4521
18 T A 0.5632
19 C A 0.2410
20 S A -0.6672
21 A A -0.8051
22 S A -1.4310
23 K A -2.2896
24 W A -1.1330
25 Q A -2.1950
26 H A -2.6792
27 Q A -2.4739
28 Q A -2.5497
29 D A -2.8226
30 S A -2.4019
31 C A 0.0000
32 R A -3.5797
33 K A -3.4335
34 Q A -2.8390
35 L A -2.5162
36 Q A -2.6146
37 G A -2.2292
38 V A 0.0000
39 N A -1.7296
40 L A -1.1609
41 T A -0.8760
42 P A 0.0000
43 C A 0.0000
44 E A -1.1609
45 K A -1.4366
46 H A 0.0000
47 I A 0.0000
48 M A -1.3123
49 E A -2.3655
50 K A -2.4789
51 I A 0.0000
52 Q A -2.9092
53 G A -3.0230
54 R A -4.2932
55 G A -3.5797
56 D A -4.2758
57 D A -4.7681
58 D A -5.1151
59 D A -4.6090
60 D A -4.6148
61 D A -4.8455
62 D A -4.6464
63 D A -4.2483
64 D A -3.4895
65 N A -2.3466
66 H A -1.4734
67 I A 0.9276
68 L A 0.1401
69 R A -1.5444
70 T A -0.3631
71 M A 0.4388
72 R A -1.1466
73 G A -0.5127
74 R A 0.2577
75 I A 1.0744
76 N A -0.7299
77 Y A 0.1595
78 I A 0.5182
79 R A -2.2943
80 R A -3.5434
81 N A -3.6195
82 E A -3.6446
83 G A -3.9231
84 K A -4.7221
85 D A -4.7038
86 E A -4.8332
87 D A -5.0382
88 E A -5.2878
89 E A -4.7018
90 E A -4.3658
91 E A -3.8665
92 G A -3.3199
93 H A -2.6616
94 M A -1.9599
95 Q A -2.4779
96 K A -2.2384
97 C A 0.0000
98 C A -1.2112
99 T A -1.4264
100 E A -1.6229
101 M A 0.0000
102 S A -1.8605
103 E A -2.5761
104 L A 0.0000
105 R A -2.7219
106 S A -1.8928
107 P A -1.5622
108 K A -2.2210
109 C A 0.0000
110 Q A -1.5426
111 C A 0.0000
112 K A -1.7559
113 A A 0.0000
114 L A 0.0000
115 Q A -2.1867
116 K A -2.3255
117 I A 0.0000
118 M A 0.0000
119 E A -3.2673
120 N A -2.6767
121 Q A -2.4307
122 S A -3.6162
123 E A -3.8167
124 E A -3.5048
125 L A -3.4797
126 E A -4.5013
127 E A -4.8205
128 K A -4.3104
129 Q A -4.3144
130 K A -4.9453
131 K A -4.5782
132 K A -3.9620
133 M A 0.0000
134 E A -3.1291
135 K A -2.7784
136 E A -1.7686
137 L A 0.0000
138 I A -0.1756
139 N A -0.7539
140 L A 0.0000
141 A A 0.0000
142 T A -0.5231
143 M A -0.0176
144 C A -0.8038
145 R A -1.7609
146 F A 0.0000
147 G A -0.9077
148 P A -0.3262
149 M A -0.0432
150 I A 1.2041
151 Q A -0.9047
152 C A -1.1915
153 D A -2.3182
154 L A 0.0000
155 S A -2.3856
156 S A -2.5151
157 D A -3.0610
158 D A -2.7440
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1027 7.1934 View CSV PDB
4.5 -1.2358 7.2063 View CSV PDB
5.0 -1.4085 7.2382 View CSV PDB
5.5 -1.5843 7.2966 View CSV PDB
6.0 -1.7286 7.3665 View CSV PDB
6.5 -1.8226 7.4193 View CSV PDB
7.0 -1.8656 7.446 View CSV PDB
7.5 -1.8714 7.4563 View CSV PDB
8.0 -1.856 7.4598 View CSV PDB
8.5 -1.8264 7.461 View CSV PDB
9.0 -1.7808 7.4613 View CSV PDB