Project name: AB09-PrD

Status: done

Started: 2025-04-25 15:47:45
Chain sequence(s) A: QQPPPPQQPLAYPKLQRQKLQNDIASPLPFPQGTHFPQHSQSFPTSSTYSSSVQGGGQGAHSYKSCTAPTAQPHDRPLTASSSLAPGQRVQNLHAYQSGRLSYDQQQQQQQQQQQQQQALQSRHHAQETLHYQNLAKYQHYGQQGQGY
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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fca14470ec2e684/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)
Show buried residues
Minimal score value
-4.8368
Maximal score value
1.7578
Average score
-1.1724
Total score value
-173.5174
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 Q A -1.8764
2 Q A -2.0043
3 P A -1.3524
4 P A -1.1947
5 P A -1.2096
6 P A -1.4174
7 Q A -1.8498
8 Q A -1.5829
9 P A -0.2234
10 L A 1.3012
11 A A 0.8429
12 Y A 1.3913
13 P A 0.0415
14 K A -1.3552
15 L A -0.4887
16 Q A -2.5349
17 R A -3.1175
18 Q A -2.7863
19 K A -2.8661
20 L A -1.2470
21 Q A -2.0563
22 N A -1.8200
23 D A -1.5975
24 I A 0.3996
25 A A 0.3297
26 S A 0.4448
27 P A 1.0489
28 L A 1.7578
29 P A 1.0896
30 F A 1.6627
31 P A 0.0921
32 Q A -1.1634
33 G A -0.8113
34 T A -0.7091
35 H A -0.5542
36 F A 0.7795
37 P A -0.4183
38 Q A -1.5484
39 H A -1.8085
40 S A -1.4647
41 Q A -1.3284
42 S A -0.1396
43 F A 1.2805
44 P A 0.3413
45 T A 0.1465
46 S A -0.0135
47 S A -0.0797
48 T A 0.3166
49 Y A 1.0089
50 S A 0.4318
51 S A 0.2058
52 S A 0.2964
53 V A 0.8960
54 Q A -0.7274
55 G A -1.0080
56 G A -1.4844
57 G A -1.4905
58 Q A -1.8693
59 G A -1.5247
60 A A -0.9078
61 H A -1.2124
62 S A -0.6507
63 Y A 0.1383
64 K A -1.1585
65 S A -0.3366
66 C A 0.2844
67 T A -0.0911
68 A A 0.0773
69 P A -0.3412
70 T A -0.5801
71 A A -0.8779
72 Q A -1.9193
73 P A -2.1413
74 H A -2.9875
75 D A -3.2497
76 R A -2.7552
77 P A -1.0357
78 L A 0.5954
79 T A 0.2269
80 A A 0.0453
81 S A 0.1371
82 S A -0.0495
83 S A -0.0809
84 L A -0.2960
85 A A -0.4721
86 P A -0.9766
87 G A -1.3683
88 Q A -1.8465
89 R A -2.0189
90 V A -0.4410
91 Q A -1.6243
92 N A -1.0804
93 L A 0.5001
94 H A -0.7305
95 A A -0.3360
96 Y A 0.3815
97 Q A -0.8600
98 S A -0.5984
99 G A -0.9294
100 R A -1.6797
101 L A -0.4775
102 S A -1.2873
103 Y A -1.2855
104 D A -3.0343
105 Q A -3.5091
106 Q A -3.6639
107 Q A -3.9636
108 Q A -4.6158
109 Q A -4.7407
110 Q A -4.8302
111 Q A -4.8368
112 Q A -4.6452
113 Q A -4.6306
114 Q A -4.4615
115 Q A -3.9767
116 Q A -3.4929
117 Q A -3.3899
118 Q A -3.2826
119 A A -2.3136
120 L A -1.7748
121 Q A -2.8643
122 S A -2.5744
123 R A -3.4956
124 H A -3.4518
125 H A -2.9898
126 A A -2.2380
127 Q A -2.7739
128 E A -2.5168
129 T A -1.1146
130 L A 0.1789
131 H A -0.5673
132 Y A 0.4405
133 Q A -0.4948
134 N A -0.2189
135 L A 0.6908
136 A A -0.0853
137 K A -0.5283
138 Y A 0.3544
139 Q A -1.1894
140 H A -1.4145
141 Y A -0.2054
142 G A -1.4113
143 Q A -2.3912
144 Q A -2.3210
145 G A -1.8062
146 Q A -1.9588
147 G A -1.0171
148 Y A 0.5248
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 -0.7574 6.5007 View CSV PDB
4.5 -0.7761 6.5007 View CSV PDB
5.0 -0.7881 6.5007 View CSV PDB
5.5 -0.7839 6.5007 View CSV PDB
6.0 -0.7641 6.5007 View CSV PDB
6.5 -0.7384 6.5007 View CSV PDB
7.0 -0.7165 6.5007 View CSV PDB
7.5 -0.7014 6.5007 View CSV PDB
8.0 -0.6901 6.5007 View CSV PDB
8.5 -0.6783 6.5007 View CSV PDB
9.0 -0.6623 6.5007 View CSV PDB