Project name: b0edb66f8599c5

Status: done

Started: 2025-02-22 15:29:08
Chain sequence(s) A: MASHQEQSYKAGETRGKAQEKTGEAMGTMGDKTQAAKDKTQETAQSAQQKAHETAQSAKDKTSQAAQTTQERAQESKDKTGSYMSETGEAIKNKAHDAAEYTKETAEAGKEKTSGILGQTGEQVKQMAMGATDAVKHTLGLRTDEGNKEHVSSAPSTTTTTTTRETQRK
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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b0edb66f8599c5/tmp/folded.pdb                 (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)
Show buried residues
Minimal score value
-5.4101
Maximal score value
1.0265
Average score
-2.2828
Total score value
-385.7985
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 0.7177
2 A A -0.3277
3 S A -1.3054
4 H A -2.2228
5 Q A -2.5387
6 E A -3.2340
7 Q A -2.8416
8 S A -1.7790
9 Y A -1.1179
10 K A -2.6276
11 A A -2.0247
12 G A -2.3165
13 E A -3.3376
14 T A -3.0174
15 R A -3.9137
16 G A -3.7572
17 K A -4.2261
18 A A -3.4032
19 Q A -4.0005
20 E A -4.6498
21 K A -3.9938
22 T A -2.6152
23 G A -2.5247
24 E A -2.8552
25 A A -1.1205
26 M A -0.1268
27 G A -1.1719
28 T A -1.0829
29 M A -0.4451
30 G A -1.4942
31 D A -3.0661
32 K A -3.0457
33 T A -2.5669
34 Q A -3.6320
35 A A -3.3536
36 A A -3.1201
37 K A -4.5028
38 D A -4.6725
39 K A -4.2627
40 T A -3.4762
41 Q A -4.0699
42 E A -4.2032
43 T A -2.5857
44 A A -2.3279
45 Q A -2.8793
46 S A -2.3270
47 A A -2.0453
48 Q A -2.7742
49 Q A -3.2447
50 K A -3.5775
51 A A -2.6580
52 H A -3.2683
53 E A -3.8624
54 T A -2.5563
55 A A -2.4471
56 Q A -3.4893
57 S A -2.6738
58 A A -2.4720
59 K A -3.6110
60 D A -3.4528
61 K A -3.4589
62 T A -2.4920
63 S A -2.4359
64 Q A -2.8528
65 A A -1.8569
66 A A -2.0150
67 Q A -2.8556
68 T A -2.5224
69 T A -2.7230
70 Q A -3.7666
71 E A -4.7382
72 R A -4.7433
73 A A -3.8990
74 Q A -5.0437
75 E A -5.4101
76 S A -4.2909
77 K A -4.6272
78 D A -4.7464
79 K A -3.7657
80 T A -2.2715
81 G A -2.1487
82 S A -0.4998
83 Y A 0.3730
84 M A -0.6481
85 S A -1.4105
86 E A -2.1767
87 T A -1.3375
88 G A -1.8869
89 E A -3.2285
90 A A -2.1447
91 I A -1.4663
92 K A -3.4968
93 N A -3.7966
94 K A -3.6918
95 A A -2.6813
96 H A -3.3577
97 D A -3.9133
98 A A -2.4851
99 A A -2.4340
100 E A -3.3827
101 Y A -1.6005
102 T A -2.0244
103 K A -3.4535
104 E A -3.7481
105 T A -2.6595
106 A A -3.0274
107 E A -4.1569
108 A A -3.4476
109 G A -3.0089
110 K A -3.9544
111 E A -3.8830
112 K A -2.8405
113 T A -1.4319
114 S A -1.2645
115 G A -0.6550
116 I A 1.0265
117 L A 0.9605
118 G A -0.5498
119 Q A -1.2192
120 T A -0.5948
121 G A -0.8669
122 E A -2.5520
123 Q A -1.8529
124 V A -0.0696
125 K A -2.0922
126 Q A -1.6530
127 M A 0.0094
128 A A -0.2320
129 M A -0.3237
130 G A -0.4093
131 A A -0.2172
132 T A -0.4419
133 D A -1.2976
134 A A -0.4475
135 V A 0.5671
136 K A -0.9167
137 H A -1.2263
138 T A 0.1491
139 L A 0.9101
140 G A -0.1548
141 L A -0.1556
142 R A -2.3301
143 T A -2.2607
144 D A -3.3478
145 E A -3.6531
146 G A -2.8065
147 N A -3.4071
148 K A -3.6668
149 E A -3.1088
150 H A -1.5616
151 V A 0.5005
152 S A 0.2369
153 S A 0.0225
154 A A -0.2606
155 P A -0.3924
156 S A -0.3858
157 T A -0.3034
158 T A -0.2128
159 T A -0.2076
160 T A -0.1926
161 T A -0.4108
162 T A -0.9391
163 T A -1.5610
164 R A -2.9878
165 E A -3.3437
166 T A -2.7627
167 Q A -3.3103
168 R A -3.5206
169 K A -2.9109
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 -2.2099 2.0842 View CSV PDB
4.5 -2.3491 2.015 View CSV PDB
5.0 -2.5303 1.9359 View CSV PDB
5.5 -2.709 1.8762 View CSV PDB
6.0 -2.8351 1.8638 View CSV PDB
6.5 -2.8749 1.9089 View CSV PDB
7.0 -2.8273 2.0007 View CSV PDB
7.5 -2.7184 2.1195 View CSV PDB
8.0 -2.5776 2.2497 View CSV PDB
8.5 -2.4201 2.3833 View CSV PDB
9.0 -2.2494 2.5152 View CSV PDB