Project name: c8d56e97baf2c68

Status: done

Started: 2025-02-22 06:07:07
Chain sequence(s) A: MARFSIVFAAAGVLLLVAMAPVSEASTTTIITTIIEENPYGRGRTESGCYQQMEEAEMLNHCGMYLMKNLGERSQVSPRMREEDHKQLCCMQLKNLDEKCMCPAIMMMLNEPMWIRMRDQVMSMAHNLPIECNLMSQPCQM
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)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c8d56e97baf2c68/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-4.5803
Maximal score value
4.0825
Average score
-0.5667
Total score value
-79.9098
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 0.9329
2 A A 0.0232
3 R A -0.3485
4 F A 1.7019
5 S A 1.9662
6 I A 3.5268
7 V A 4.0825
8 F A 3.3024
9 A A 1.8836
10 A A 1.2963
11 A A 1.0242
12 G A 1.1139
13 V A 2.9092
14 L A 3.8279
15 L A 3.8991
16 L A 4.0044
17 V A 3.5738
18 A A 2.1922
19 M A 2.1017
20 A A 1.2183
21 P A 0.6313
22 V A 1.2972
23 S A -0.3421
24 E A -1.6020
25 A A -0.7841
26 S A -0.8176
27 T A -0.1282
28 T A 0.6352
29 T A 1.4330
30 I A 2.9005
31 I A 3.1925
32 T A 2.4451
33 T A 2.2021
34 I A 2.3485
35 I A 1.2722
36 E A -1.4063
37 E A -2.3122
38 N A -2.3131
39 P A -1.3026
40 Y A -0.2007
41 G A -1.4161
42 R A -2.8133
43 G A -2.3864
44 R A -2.9018
45 T A -1.9568
46 E A -2.0843
47 S A -1.4171
48 G A -1.1138
49 C A 0.0000
50 Y A -0.5769
51 Q A -1.9873
52 Q A -2.2981
53 M A 0.0000
54 E A -3.2426
55 E A -3.5033
56 A A 0.0000
57 E A -3.2245
58 M A -1.9749
59 L A 0.0000
60 N A -1.8143
61 H A -1.0924
62 C A 0.0000
63 G A 0.0000
64 M A -0.6722
65 Y A -1.6191
66 L A 0.0000
67 M A -1.2125
68 K A -2.4152
69 N A -2.1586
70 L A -1.5561
71 G A -2.0783
72 E A -3.1116
73 R A -3.2448
74 S A -2.1193
75 Q A -1.9611
76 V A -1.2342
77 S A -1.2997
78 P A -1.8291
79 R A -2.5796
80 M A -2.6125
81 R A -4.0791
82 E A -4.5803
83 E A -4.1640
84 D A -3.6188
85 H A 0.0000
86 K A -2.5722
87 Q A -2.1106
88 L A -0.9474
89 C A 0.0000
90 C A -0.9066
91 M A -0.4888
92 Q A 0.0000
93 L A 0.0000
94 K A -2.5129
95 N A -2.6451
96 L A 0.0000
97 D A -2.8744
98 E A -3.3375
99 K A -2.8834
100 C A 0.0000
101 M A 0.0000
102 C A -0.7172
103 P A -0.3810
104 A A 0.0000
105 I A 0.0000
106 M A 0.1239
107 M A -0.0540
108 M A 0.0000
109 L A 0.0000
110 N A -0.8618
111 E A -0.7824
112 P A -0.3578
113 M A 0.1088
114 W A 0.0000
115 I A 0.0126
116 R A -1.6424
117 M A -1.1670
118 R A -1.6191
119 D A -2.5408
120 Q A -2.2761
121 V A 0.0000
122 M A -0.6799
123 S A -0.8542
124 M A -0.7718
125 A A 0.0000
126 H A 0.0000
127 N A -1.0175
128 L A 0.0000
129 P A 0.0000
130 I A -0.7770
131 E A -1.3337
132 C A -1.2374
133 N A -1.5520
134 L A -1.0488
135 M A -0.8246
136 S A -0.9127
137 Q A -1.5103
138 P A -1.0345
139 C A 0.0000
140 Q A -0.8768
141 M A 0.5239
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 -0.1132 6.2207 View CSV PDB
4.5 -0.1955 6.2207 View CSV PDB
5.0 -0.304 6.2207 View CSV PDB
5.5 -0.4223 6.2207 View CSV PDB
6.0 -0.5304 6.2207 View CSV PDB
6.5 -0.61 6.2207 View CSV PDB
7.0 -0.6536 6.2207 View CSV PDB
7.5 -0.6677 6.2207 View CSV PDB
8.0 -0.6644 6.2207 View CSV PDB
8.5 -0.6513 6.2207 View CSV PDB
9.0 -0.6315 6.2207 View CSV PDB