Project name: 427ce8c78a57bed

Status: done

Started: 2026-02-17 16:24:40
Chain sequence(s) A: MAQVGQVADDATAKVRESQITKELDGLISDTMDEINTYSEGIKTKLGPYTQDAQRRFSTEVSAISEKLKTDMEDTKSKVIQYTGDIRMMFDQNLEEVRTRVSMYLRKMKKRLNKDTEELKRKMSTYAEEVRSQTNQKAGAIRDSVEPIISNVRDRSQQRLQALKQAMDEQGKTVRDQLN
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/427ce8c78a57bed/tmp/folded.pdb                (00:12:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:00)
Show buried residues
Minimal score value
-4.0574
Maximal score value
1.5484
Average score
-1.6343
Total score value
-292.5319
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 1.0374
2 A A 0.3696
3 Q A -0.0502
4 V A 1.5484
5 G A 0.1528
6 Q A -0.5718
7 V A 0.9539
8 A A 0.0332
9 D A -0.6828
10 D A -1.3816
11 A A -0.6089
12 T A -0.6897
13 A A -1.2783
14 K A -1.9524
15 V A -0.2201
16 R A -1.8323
17 E A -1.8582
18 S A -1.4384
19 Q A -2.1708
20 I A 0.0000
21 T A -2.1043
22 K A -3.4977
23 E A -3.1799
24 L A 0.0000
25 D A -3.5559
26 G A -2.6488
27 L A 0.0000
28 I A 0.0000
29 S A -2.2632
30 D A -3.1071
31 T A 0.0000
32 M A -2.1436
33 D A -2.9895
34 E A -2.0394
35 I A 0.0000
36 N A -2.6705
37 T A -1.8386
38 Y A -1.2654
39 S A -1.8994
40 E A -2.6116
41 G A -1.6794
42 I A 0.0000
43 K A -2.1277
44 T A -1.6153
45 K A -1.7353
46 L A 0.0000
47 G A -1.2931
48 P A -0.8603
49 Y A -1.1183
50 T A -1.4959
51 Q A -2.5827
52 D A -2.7702
53 A A 0.0000
54 Q A -2.6913
55 R A -3.4194
56 R A -2.7431
57 F A 0.0000
58 S A -1.8372
59 T A -1.3292
60 E A -1.5888
61 V A 0.0000
62 S A -1.4324
63 A A -1.4170
64 I A 0.0000
65 S A -1.9908
66 E A -2.9970
67 K A -3.1354
68 L A 0.0000
69 K A -2.4587
70 T A -2.4506
71 D A -2.4103
72 M A 0.0000
73 E A -2.9816
74 D A -2.1847
75 T A 0.0000
76 K A -1.9032
77 S A -1.4934
78 K A -1.5448
79 V A 0.0000
80 I A -0.6283
81 Q A -1.3657
82 Y A -0.9721
83 T A -0.9495
84 G A -0.7350
85 D A -0.1037
86 I A -0.4748
87 R A -0.1527
88 M A 0.8849
89 M A 0.1573
90 F A -0.0447
91 D A -1.8619
92 Q A -2.2561
93 N A -1.9350
94 L A -2.1263
95 E A -3.0118
96 E A -2.4846
97 V A 0.0000
98 R A -2.6802
99 T A -1.8793
100 R A -1.9377
101 V A 0.0000
102 S A -1.3877
103 M A -1.1985
104 Y A -1.4880
105 L A 0.0000
106 R A -3.2180
107 K A -2.9259
108 M A 0.0000
109 K A -3.5255
110 K A -3.8260
111 R A -3.2681
112 L A 0.0000
113 N A -3.0559
114 K A -3.4708
115 D A -2.8280
116 T A 0.0000
117 E A -3.4076
118 E A -3.2209
119 L A 0.0000
120 K A -3.0574
121 R A -3.0867
122 K A -2.1988
123 M A 0.0000
124 S A -1.9482
125 T A -1.6835
126 Y A 0.0000
127 A A 0.0000
128 E A -2.6839
129 E A -2.1718
130 V A 0.0000
131 R A -4.0574
132 S A -2.6620
133 Q A -2.6421
134 T A -2.8201
135 N A -3.2087
136 Q A -3.2011
137 K A -3.1777
138 A A 0.0000
139 G A -2.4358
140 A A -1.7548
141 I A 0.0000
142 R A -2.6424
143 D A -2.7952
144 S A -1.8083
145 V A 0.0000
146 E A -2.7622
147 P A -1.6765
148 I A -1.0573
149 I A 0.0000
150 S A -1.9680
151 N A -2.1768
152 V A 0.0000
153 R A -3.2193
154 D A -3.6916
155 R A -3.5631
156 S A 0.0000
157 Q A -3.0796
158 Q A -3.2519
159 R A -2.8009
160 L A 0.0000
161 Q A -2.5664
162 A A -1.8491
163 L A 0.0000
164 K A -2.3138
165 Q A -2.0377
166 A A -1.8457
167 M A -1.8002
168 D A -2.1254
169 E A -2.7390
170 Q A -2.2961
171 G A -2.6533
172 K A -3.4807
173 T A -2.6148
174 V A -2.2539
175 R A -3.7196
176 D A -3.6941
177 Q A -2.6641
178 L A -1.4519
179 N A -2.0227
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 -1.7118 2.0788 View CSV PDB
4.5 -1.8227 2.0695 View CSV PDB
5.0 -1.9584 2.0579 View CSV PDB
5.5 -2.0938 2.0454 View CSV PDB
6.0 -2.2032 2.0325 View CSV PDB
6.5 -2.2697 2.0196 View CSV PDB
7.0 -2.2929 2.0066 View CSV PDB
7.5 -2.2856 1.9937 View CSV PDB
8.0 -2.2605 1.9812 View CSV PDB
8.5 -2.2219 1.9696 View CSV PDB
9.0 -2.1666 1.9601 View CSV PDB