Project name: 18197a833e6854d

Status: done

Started: 2025-02-22 03:47:05
Chain sequence(s) A: MAEESDASKLYKTELCRSWEETGSCRYGNKCQFAHGKEDLRPVNRHPKYKTEVCRTFSAAGTCPYGKRCRFIHATPKLSDVKLPPLVAPAMNLTKLLLHDNAAAMAPRSRLPVFREICL
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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/18197a833e6854d/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues
Minimal score value
-3.348
Maximal score value
2.3827
Average score
-0.823
Total score value
-97.9402
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 0.4379
2 A A -0.9086
3 E A -2.7295
4 E A -3.0988
5 S A -2.7122
6 D A -2.8633
7 A A -1.1860
8 S A -1.3080
9 K A -1.6727
10 L A 0.2861
11 Y A 0.3588
12 K A -0.5611
13 T A -0.4584
14 E A -0.9222
15 L A -1.3364
16 C A 0.0000
17 R A -2.9167
18 S A -2.1729
19 W A -1.9533
20 E A -3.3480
21 E A -3.2807
22 T A -1.8828
23 G A -1.6884
24 S A -1.3761
25 C A -1.5501
26 R A -1.5869
27 Y A -0.5964
28 G A -1.3581
29 N A -2.1705
30 K A -2.3729
31 C A 0.0000
32 Q A -0.9576
33 F A -0.3935
34 A A 0.0000
35 H A -1.7015
36 G A -1.8838
37 K A -2.9764
38 E A -3.1002
39 D A -2.2662
40 L A -1.8197
41 R A -2.2583
42 P A -1.1395
43 V A -1.1249
44 N A -2.5522
45 R A -3.3256
46 H A -2.9805
47 P A -2.2435
48 K A -3.0937
49 Y A -2.5287
50 K A -2.0971
51 T A -1.6307
52 E A -1.9378
53 V A -0.1318
54 C A 0.0000
55 R A -1.6293
56 T A -0.6100
57 F A -0.1168
58 S A -0.5177
59 A A -0.5753
60 A A -0.3927
61 G A -0.6184
62 T A -0.3026
63 C A 0.0000
64 P A -0.0994
65 Y A -0.1247
66 G A -1.2674
67 K A -2.5676
68 R A -2.8030
69 C A 0.0000
70 R A -2.9398
71 F A -1.4544
72 I A -0.3118
73 H A -0.5762
74 A A 0.0430
75 T A -0.6469
76 P A -0.8998
77 K A -1.5088
78 L A 0.2047
79 S A -0.8876
80 D A -1.8935
81 V A -0.4083
82 K A -1.1422
83 L A 0.5198
84 P A 0.4723
85 P A 0.9743
86 L A 2.3827
87 V A 2.3729
88 A A 1.4602
89 P A 0.6255
90 A A 0.5786
91 M A 0.5838
92 N A -0.2277
93 L A 1.3107
94 T A 0.5773
95 K A 0.0012
96 L A 1.9282
97 L A 2.2414
98 L A 1.2108
99 H A -0.9909
100 D A -2.2342
101 N A -2.1805
102 A A -1.0975
103 A A -0.1876
104 A A 0.4862
105 M A 1.0704
106 A A 0.0469
107 P A -1.1664
108 R A -2.3148
109 S A -1.7036
110 R A -1.5391
111 L A 0.8861
112 P A 1.1435
113 V A 2.1189
114 F A 1.7161
115 R A -0.7446
116 E A -0.7298
117 I A 1.6066
118 C A 1.8018
119 L A 2.1782
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 -0.7332 4.6244 View CSV PDB
4.5 -0.8082 4.6244 View CSV PDB
5.0 -0.9 4.6244 View CSV PDB
5.5 -0.9851 4.6244 View CSV PDB
6.0 -1.0395 4.6244 View CSV PDB
6.5 -1.05 4.6244 View CSV PDB
7.0 -1.0198 4.6244 View CSV PDB
7.5 -0.9618 4.6244 View CSV PDB
8.0 -0.8887 4.6244 View CSV PDB
8.5 -0.8064 4.6244 View CSV PDB
9.0 -0.7159 4.6244 View CSV PDB