Project name: 71fd7ec55f80551

Status: done

Started: 2025-02-22 14:33:09
Chain sequence(s) A: MAEEIKNVPEQEVPKVATEESSAEVTDRGLFDFLGKKKDETKPEETPIASEFEQKVHISEPEPEVKHESLLEKLHRSDSSSSSSSEEEGSDGEKRKKKKEKKKPTTEVEVKEEEKKGFMEKLKEKLPGHKKPEDGSAVAAAPVVVPPPVEEAHPVEKKGILEKIKEKLPGYHPKTTVEEEKKDKE
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                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71fd7ec55f80551/tmp/folded.pdb                (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:15)
Show buried residues
Minimal score value
-5.3623
Maximal score value
3.3478
Average score
-1.8232
Total score value
-337.2864
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 0.3581
2 A A -0.5513
3 E A -2.0708
4 E A -2.2836
5 I A -0.3550
6 K A -1.6734
7 N A -1.1791
8 V A 0.1074
9 P A -1.4625
10 E A -2.5117
11 Q A -2.3049
12 E A -2.4668
13 V A -0.0985
14 P A -0.3192
15 K A -0.6663
16 V A 0.8626
17 A A -0.5169
18 T A -1.2430
19 E A -2.5721
20 E A -2.8992
21 S A -2.1277
22 S A -1.4695
23 A A -1.0606
24 E A -1.3132
25 V A -0.0079
26 T A -1.4761
27 D A -2.3050
28 R A -2.0586
29 G A -0.5143
30 L A 1.6051
31 F A 2.1521
32 D A -0.1179
33 F A 1.9656
34 L A 1.4794
35 G A -0.9839
36 K A -3.1550
37 K A -3.7462
38 K A -4.5003
39 D A -4.4511
40 E A -3.8303
41 T A -2.8516
42 K A -3.3607
43 P A -2.8024
44 E A -3.4271
45 E A -2.8590
46 T A -1.0918
47 P A -0.2919
48 I A 1.4798
49 A A 0.4819
50 S A -0.6704
51 E A -1.5659
52 F A -0.0006
53 E A -2.2273
54 Q A -2.3714
55 K A -1.7114
56 V A 0.4284
57 H A -0.5930
58 I A 0.9395
59 S A -0.6163
60 E A -2.0702
61 P A -2.0662
62 E A -2.7887
63 P A -2.1121
64 E A -2.0819
65 V A -0.7744
66 K A -2.3735
67 H A -2.1702
68 E A -2.4780
69 S A -0.8465
70 L A 0.9214
71 L A 1.1008
72 E A -1.2011
73 K A -1.4551
74 L A -0.0741
75 H A -2.1402
76 R A -2.8944
77 S A -2.4528
78 D A -2.8071
79 S A -1.7988
80 S A -1.1257
81 S A -0.9136
82 S A -0.6225
83 S A -0.8146
84 S A -1.2670
85 S A -2.0506
86 E A -3.4716
87 E A -3.8490
88 E A -3.7864
89 G A -2.7993
90 S A -2.4499
91 D A -3.1602
92 G A -2.9896
93 E A -4.0857
94 K A -4.5170
95 R A -4.6542
96 K A -4.5513
97 K A -4.4248
98 K A -4.3874
99 K A -4.2096
100 E A -4.4226
101 K A -4.2629
102 K A -3.8521
103 K A -3.2846
104 P A -1.8473
105 T A -1.3143
106 T A -0.9733
107 E A -1.6614
108 V A -0.6699
109 E A -2.4415
110 V A -1.5770
111 K A -3.8367
112 E A -4.8091
113 E A -4.6175
114 E A -4.4767
115 K A -4.5479
116 K A -4.4283
117 G A -2.9703
118 F A -1.7573
119 M A -2.3001
120 E A -3.7488
121 K A -3.5984
122 L A -2.4698
123 K A -4.2790
124 E A -4.4282
125 K A -3.5247
126 L A -2.1554
127 P A -1.7065
128 G A -2.3328
129 H A -3.3884
130 K A -3.9260
131 K A -3.9824
132 P A -3.0973
133 E A -3.7195
134 D A -3.2248
135 G A -1.7582
136 S A -0.8023
137 A A 0.5172
138 V A 1.7418
139 A A 0.9651
140 A A 0.6792
141 A A 0.7992
142 P A 1.3524
143 V A 3.0515
144 V A 3.3478
145 V A 2.9212
146 P A 1.3512
147 P A 0.4489
148 P A -0.2163
149 V A 0.1546
150 E A -2.0945
151 E A -2.5626
152 A A -1.3853
153 H A -1.7245
154 P A -0.9531
155 V A -0.3178
156 E A -2.4894
157 K A -2.6769
158 K A -2.6141
159 G A -0.8594
160 I A 1.0795
161 L A 0.5317
162 E A -2.4025
163 K A -2.4693
164 I A -0.8217
165 K A -2.1304
166 E A -3.3927
167 K A -2.7157
168 L A -1.1274
169 P A -0.8737
170 G A -0.9873
171 Y A -0.6161
172 H A -1.6179
173 P A -1.0547
174 K A -2.1886
175 T A -1.3014
176 T A -0.4750
177 V A -0.2853
178 E A -3.3211
179 E A -4.3819
180 E A -5.1358
181 K A -5.3623
182 K A -5.1011
183 D A -4.7753
184 K A -4.5665
185 E A -3.4709
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 -1.6165 5.8628 View CSV PDB
4.5 -1.8219 5.6462 View CSV PDB
5.0 -2.0869 5.4159 View CSV PDB
5.5 -2.3431 5.1811 View CSV PDB
6.0 -2.5139 4.9449 View CSV PDB
6.5 -2.548 4.7091 View CSV PDB
7.0 -2.4495 4.5687 View CSV PDB
7.5 -2.267 4.5687 View CSV PDB
8.0 -2.0467 4.5687 View CSV PDB
8.5 -1.8103 4.5687 View CSV PDB
9.0 -1.5653 4.5687 View CSV PDB