Project name: f7b5eb01eb9d250

Status: done

Started: 2025-02-22 14:29:04
Chain sequence(s) A: MQGGKKAGESIKETATNIGASAKAGMEKTKATVQEKAERMTARDPVQKELATQKKEAKMNQAELDKQAARQHNTAAKQSATTAGHMGHGHHTTGTGTGTATYSTTGEYGQPMGAHQTSAMPGHGTGQPTGHVTEGVVGSHPIGTNRGPGGTATAHNTRAGGKPNDYGYGTGGT
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             (00:00:01)
[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                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f7b5eb01eb9d250/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues
Minimal score value
-4.5806
Maximal score value
1.8461
Average score
-1.5336
Total score value
-265.3059
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 0.0921
2 Q A -1.6668
3 G A -1.8584
4 G A -2.1489
5 K A -3.4042
6 K A -3.2652
7 A A -1.8681
8 G A -2.1139
9 E A -3.1131
10 S A -1.7293
11 I A -0.2414
12 K A -2.4207
13 E A -2.5761
14 T A -0.9988
15 A A -0.4167
16 T A -0.8006
17 N A -1.0474
18 I A 0.8233
19 G A -0.0282
20 A A -0.5040
21 S A -0.5456
22 A A -0.8957
23 K A -2.0699
24 A A -1.8537
25 G A -1.9183
26 M A -1.9522
27 E A -3.3272
28 K A -3.1558
29 T A -2.0424
30 K A -2.9001
31 A A -2.3708
32 T A -1.9710
33 V A -1.3561
34 Q A -2.8487
35 E A -3.4183
36 K A -3.1051
37 A A -2.2682
38 E A -3.6465
39 R A -3.7518
40 M A -1.5699
41 T A -1.8214
42 A A -2.4973
43 R A -2.8785
44 D A -2.6103
45 P A -1.3674
46 V A -0.1421
47 Q A -1.6535
48 K A -2.7523
49 E A -2.5851
50 L A -1.5927
51 A A -2.3000
52 T A -3.0401
53 Q A -3.8106
54 K A -4.1721
55 K A -4.5806
56 E A -4.3339
57 A A -3.6493
58 K A -4.0922
59 M A -3.0972
60 N A -3.3959
61 Q A -3.4499
62 A A -2.9266
63 E A -3.3019
64 L A -2.0310
65 D A -3.4237
66 K A -3.9159
67 Q A -3.6700
68 A A -2.8953
69 A A -3.2036
70 R A -4.0316
71 Q A -3.8266
72 H A -3.4062
73 N A -3.5434
74 T A -2.7966
75 A A -2.2941
76 A A -2.3026
77 K A -2.9844
78 Q A -2.4400
79 S A -1.4879
80 A A -1.3287
81 T A -1.2857
82 T A -0.9327
83 A A -0.7223
84 G A -1.2139
85 H A -1.0150
86 M A -0.1101
87 G A -1.0907
88 H A -1.5855
89 G A -1.7457
90 H A -2.0320
91 H A -1.6836
92 T A -1.0058
93 T A -0.6132
94 G A -0.7939
95 T A -0.5610
96 G A -0.7788
97 T A -0.6062
98 G A -0.6349
99 T A -0.2147
100 A A 0.2200
101 T A 0.4727
102 Y A 1.1623
103 S A 0.2713
104 T A -0.2381
105 T A -0.5412
106 G A -1.1926
107 E A -1.5378
108 Y A -0.1497
109 G A -0.7780
110 Q A -1.1120
111 P A -0.6589
112 M A 0.2554
113 G A -0.5258
114 A A -0.7443
115 H A -1.6176
116 Q A -1.8330
117 T A -0.8581
118 S A -0.3849
119 A A 0.1618
120 M A 0.7951
121 P A -0.2349
122 G A -0.9702
123 H A -1.5757
124 G A -1.4189
125 T A -1.1766
126 G A -1.4178
127 Q A -1.6973
128 P A -1.2529
129 T A -1.0313
130 G A -0.8111
131 H A -0.6327
132 V A 0.6586
133 T A -0.4813
134 E A -1.1687
135 G A 0.1356
136 V A 1.8312
137 V A 1.8461
138 G A 0.5515
139 S A -0.1514
140 H A -0.6366
141 P A -0.0193
142 I A 1.1922
143 G A -0.3505
144 T A -1.0288
145 N A -2.1909
146 R A -2.9386
147 G A -2.0379
148 P A -1.4146
149 G A -1.1475
150 G A -1.0634
151 T A -0.4306
152 A A -0.3158
153 T A -0.4889
154 A A -0.7680
155 H A -1.9436
156 N A -2.1977
157 T A -1.9025
158 R A -2.3961
159 A A -1.4431
160 G A -1.4392
161 G A -1.6955
162 K A -2.6245
163 P A -2.1183
164 N A -2.4344
165 D A -2.0466
166 Y A 0.1382
167 G A 0.0623
168 Y A 0.8770
169 G A 0.1321
170 T A -0.3583
171 G A -0.7078
172 G A -0.8291
173 T A -0.3965
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 -1.3542 2.7906 View CSV PDB
4.5 -1.4173 2.7948 View CSV PDB
5.0 -1.4975 2.8068 View CSV PDB
5.5 -1.5693 2.8369 View CSV PDB
6.0 -1.6027 2.8928 View CSV PDB
6.5 -1.5786 2.9609 View CSV PDB
7.0 -1.5034 3.0134 View CSV PDB
7.5 -1.3988 3.0402 View CSV PDB
8.0 -1.2817 3.0507 View CSV PDB
8.5 -1.1586 3.0542 View CSV PDB
9.0 -1.0308 3.0554 View CSV PDB