Project name: f57f2aa0d66b343

Status: done

Started: 2026-04-09 09:56:01
Chain sequence(s) A: MADSDPAAKYKKLGKELLEKEKEGSDGSLIPKGEAALETGEIVEKEKIPEEEIEPLFEKLAEENEKRRKEELKKELEGKKLEEKLKQRPADAQLNQRGQQLVGRRLTLDAPLVNGRGHVRVGDSSWPVIADEDFAAGSKVEVIAVEGITLRIRPAVRGGGGSGGGGSGGGHHHHHH
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f57f2aa0d66b343/tmp/folded.pdb                (00:04:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:43)
Show buried residues
Minimal score value
-5.8744
Maximal score value
0.5426
Average score
-2.2835
Total score value
-401.8987
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 0.5426
2 A A -0.6288
3 D A -2.0531
4 S A -1.9779
5 D A -2.8554
6 P A -2.7664
7 A A 0.0000
8 A A -2.4904
9 K A -2.7031
10 Y A 0.0000
11 K A -3.5633
12 K A -3.4596
13 L A -2.6276
14 G A 0.0000
15 K A -3.9339
16 E A -3.7993
17 L A 0.0000
18 L A -2.8745
19 E A -4.2402
20 K A -3.7452
21 E A -3.4026
22 K A -3.8651
23 E A -3.8933
24 G A -2.8355
25 S A -2.4430
26 D A -2.3427
27 G A -1.4110
28 S A -1.1406
29 L A -1.1985
30 I A -1.0182
31 P A 0.0000
32 K A -2.0247
33 G A 0.0000
34 E A -1.8733
35 A A 0.0000
36 A A 0.0000
37 L A -2.3844
38 E A -2.4079
39 T A 0.0000
40 G A 0.0000
41 E A -3.4658
42 I A -2.6531
43 V A -3.4102
44 E A -4.3467
45 K A -4.1131
46 E A -4.0530
47 K A -3.3447
48 I A -2.6728
49 P A -2.8036
50 E A -3.8014
51 E A -3.9709
52 E A -3.7259
53 I A 0.0000
54 E A -3.7621
55 P A -3.0331
56 L A -2.4268
57 F A 0.0000
58 E A -3.9240
59 K A -3.9511
60 L A -3.5132
61 A A -3.9543
62 E A -5.1663
63 E A -5.3209
64 N A -4.7666
65 E A -5.5300
66 K A -5.7856
67 R A -5.8744
68 R A -5.3755
69 K A -5.7661
70 E A -5.5719
71 E A -5.4069
72 L A -3.9154
73 K A -4.9132
74 K A -5.1734
75 E A -4.3121
76 L A -2.9194
77 E A -4.0536
78 G A -3.5457
79 K A -3.8748
80 K A -3.6602
81 L A -2.4107
82 E A -4.0374
83 E A -4.8848
84 K A -4.2550
85 L A -2.9687
86 K A -4.0865
87 Q A -4.0687
88 R A -3.9632
89 P A -2.4475
90 A A -2.0781
91 D A -2.5096
92 A A -2.0642
93 Q A -2.5141
94 L A -1.7006
95 N A -2.6080
96 Q A -2.7623
97 R A -2.4549
98 G A 0.0000
99 Q A -2.5600
100 Q A -2.4914
101 L A 0.0000
102 V A -1.2181
103 G A -1.6607
104 R A -2.5834
105 R A -2.9570
106 L A -2.2295
107 T A -1.8160
108 L A 0.0000
109 D A -2.5758
110 A A -1.1983
111 P A -1.0915
112 L A 0.0000
113 V A -0.2401
114 N A -2.1001
115 G A 0.0000
116 R A -2.7126
117 G A -1.5910
118 H A -2.1230
119 V A 0.0000
120 R A -2.8367
121 V A -1.4603
122 G A -1.7186
123 D A -2.4069
124 S A -1.7322
125 S A -1.6478
126 W A 0.0000
127 P A -0.9722
128 V A 0.0000
129 I A -2.0652
130 A A -2.6586
131 D A -3.7439
132 E A -3.9247
133 D A -3.2501
134 F A -1.8618
135 A A -0.6658
136 A A -1.2029
137 G A -1.3192
138 S A -1.3952
139 K A -2.3725
140 V A 0.0000
141 E A -2.2309
142 V A 0.0000
143 I A -0.7480
144 A A -0.8881
145 V A -1.2255
146 E A -1.9878
147 G A -1.0550
148 I A -0.2296
149 T A -0.7196
150 L A 0.0000
151 R A -1.6893
152 I A 0.0000
153 R A -2.3396
154 P A -1.5218
155 A A -1.2591
156 V A -0.0193
157 R A -1.5901
158 G A -1.3012
159 G A -1.3634
160 G A -1.4679
161 G A -1.2252
162 S A -1.0831
163 G A -1.2065
164 G A -1.2144
165 G A -1.2036
166 G A -1.1885
167 S A -1.0476
168 G A -1.2424
169 G A -1.4217
170 G A -1.7082
171 H A -2.2591
172 H A -2.5061
173 H A -2.6615
174 H A -2.6018
175 H A -2.3534
176 H A -1.8673
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 -2.3462 1.7792 View CSV PDB
4.5 -2.5143 1.6389 View CSV PDB
5.0 -2.735 1.4845 View CSV PDB
5.5 -2.9596 1.3341 View CSV PDB
6.0 -3.1319 1.1858 View CSV PDB
6.5 -3.2132 1.0272 View CSV PDB
7.0 -3.2002 0.9031 View CSV PDB
7.5 -3.12 0.794 View CSV PDB
8.0 -3.0039 0.6935 View CSV PDB
8.5 -2.8682 0.611 View CSV PDB
9.0 -2.7177 0.5621 View CSV PDB