Project name: 208f44e564c0459

Status: done

Started: 2025-02-22 17:05:06
Chain sequence(s) A: MQYYETREKEYYDVAQGQSRQSYGQNHQGYGQSQSRPVYGNSPTLNYRSHGGFLDGLFKGKNGQKGQNGLGSFLGQHKNQDTNQGHGHGKLLGQHQKKTHETNKGVNGLGMFINNGEKKHKKQNEHKKKKNKDGHASGNESGSSSGSDSE
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/208f44e564c0459/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues
Minimal score value
-4.5493
Maximal score value
2.946
Average score
-1.5059
Total score value
-225.8781
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 0.9170
2 Q A 0.0127
3 Y A 1.1812
4 Y A 0.6182
5 E A -1.7106
6 T A -2.1614
7 R A -3.6831
8 E A -4.0052
9 K A -3.3767
10 E A -2.7149
11 Y A 0.1434
12 Y A 0.8955
13 D A -0.4318
14 V A 1.0887
15 A A 0.0149
16 Q A -1.4524
17 G A -1.4319
18 Q A -2.2050
19 S A -2.1484
20 R A -2.8532
21 Q A -2.0246
22 S A -0.8656
23 Y A 0.4430
24 G A -1.0195
25 Q A -2.0017
26 N A -2.8216
27 H A -2.5496
28 Q A -1.9733
29 G A -1.0858
30 Y A 0.1713
31 G A -0.8778
32 Q A -1.5839
33 S A -1.6060
34 Q A -2.2672
35 S A -1.7226
36 R A -1.7816
37 P A -0.4084
38 V A 1.4145
39 Y A 1.3249
40 G A -0.0014
41 N A -1.0984
42 S A -0.6227
43 P A -0.4388
44 T A 0.1441
45 L A 0.9226
46 N A -0.5632
47 Y A 0.0610
48 R A -1.7919
49 S A -1.5289
50 H A -1.4904
51 G A -0.6833
52 G A 0.3440
53 F A 1.9987
54 L A 1.9612
55 D A 0.3489
56 G A 0.3817
57 L A 1.9397
58 F A 1.3473
59 K A -1.5026
60 G A -1.8827
61 K A -2.7985
62 N A -3.3168
63 G A -3.1467
64 Q A -3.2257
65 K A -3.2158
66 G A -2.6843
67 Q A -2.5566
68 N A -2.0336
69 G A -0.8956
70 L A 0.7949
71 G A 0.5944
72 S A 1.1715
73 F A 2.3604
74 L A 1.7223
75 G A -0.1974
76 Q A -1.7800
77 H A -2.8844
78 K A -3.4870
79 N A -3.4829
80 Q A -3.3808
81 D A -2.9912
82 T A -2.3583
83 N A -2.6369
84 Q A -2.3727
85 G A -2.0883
86 H A -2.1777
87 G A -2.0438
88 H A -2.0340
89 G A -1.3687
90 K A -1.1384
91 L A 0.9401
92 L A 1.1178
93 G A -0.4093
94 Q A -1.5851
95 H A -2.6892
96 Q A -3.2342
97 K A -3.3309
98 K A -3.1463
99 T A -2.2513
100 H A -2.4457
101 E A -2.9269
102 T A -2.3210
103 N A -2.6247
104 K A -2.4074
105 G A -1.1059
106 V A 0.3497
107 N A -0.3564
108 G A 0.0910
109 L A 1.4276
110 G A 1.3028
111 M A 2.5313
112 F A 2.9460
113 I A 2.1513
114 N A -0.8569
115 N A -2.0433
116 G A -2.8901
117 E A -4.1152
118 K A -4.4645
119 K A -4.4066
120 H A -4.2016
121 K A -4.3158
122 K A -4.3467
123 Q A -3.9699
124 N A -3.9607
125 E A -4.1786
126 H A -3.8678
127 K A -4.3188
128 K A -4.4752
129 K A -4.5086
130 K A -4.5493
131 N A -4.1930
132 K A -4.2026
133 D A -3.6599
134 G A -2.6169
135 H A -2.0077
136 A A -1.2472
137 S A -1.2671
138 G A -1.9486
139 N A -2.5540
140 E A -2.9190
141 S A -1.8079
142 G A -1.5435
143 S A -0.9794
144 S A -0.7242
145 S A -0.9304
146 G A -1.1378
147 S A -1.5224
148 D A -2.5031
149 S A -2.0325
150 E A -2.2884
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 -1.6772 6.0947 View CSV PDB
4.5 -1.7355 6.0947 View CSV PDB
5.0 -1.8001 6.0947 View CSV PDB
5.5 -1.8436 6.0947 View CSV PDB
6.0 -1.8361 6.0947 View CSV PDB
6.5 -1.7682 6.0947 View CSV PDB
7.0 -1.661 6.0947 View CSV PDB
7.5 -1.5398 6.0947 View CSV PDB
8.0 -1.4153 6.0947 View CSV PDB
8.5 -1.2886 6.0947 View CSV PDB
9.0 -1.1589 6.0947 View CSV PDB