Project name: HHAHAHA

Status: done

Started: 2026-06-26 13:21:45
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKRAAAAARFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
input PDB
Selected Chain(s) A
Distance of aggregation 5 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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d451ad6fd12e59a/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.2456
Maximal score value
2.3265
Average score
-0.1127
Total score value
-15.7828
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 0.8467
2 R A -0.6580
3 F A 1.6886
4 P A 0.0400
5 S A 0.0871
6 I A 2.3265
7 F A 2.2941
8 T A 0.2643
9 A A 0.2567
10 V A 1.8025
11 L A 2.1597
12 F A 2.2148
13 A A 0.5724
14 A A 0.0259
15 S A -0.2407
16 S A -0.2402
17 A A 0.2931
18 L A 1.5684
19 A A 0.3271
20 A A 0.0011
21 P A 0.0204
22 V A 0.0000
23 N A -1.2730
24 T A 0.0000
25 T A -0.0452
26 T A -0.4634
27 E A -2.1436
28 D A -2.2448
29 E A -1.1334
30 T A -0.3577
31 A A -0.3514
32 Q A -1.1528
33 I A -0.0163
34 P A -0.0255
35 A A -0.2628
36 E A -1.8072
37 A A -0.2500
38 V A 0.6592
39 I A 1.9849
40 G A 0.1333
41 Y A 1.2021
42 S A -0.1115
43 D A -1.1287
44 L A 0.4006
45 E A -0.4752
46 G A -0.2787
47 D A -0.1087
48 F A 1.5252
49 D A -1.1055
50 V A 1.4508
51 A A 0.5281
52 V A 1.2735
53 L A 0.0000
54 P A 0.0509
55 F A 0.2225
56 S A -0.3519
57 N A 0.0000
58 S A -0.2256
59 T A -0.3402
60 N A -1.5155
61 N A -1.5525
62 G A -0.2372
63 L A 1.2588
64 L A 0.0000
65 F A 2.1043
66 I A 0.5469
67 N A -0.3469
68 T A -0.0959
69 T A 0.0608
70 I A 0.5999
71 A A 0.0000
72 S A 0.1492
73 I A 1.9754
74 A A 0.3793
75 A A -0.2981
76 K A -1.9868
77 E A -2.2456
78 E A -2.1867
79 G A -0.6769
80 V A 0.5737
81 S A 0.0693
82 L A 0.3014
83 E A -1.9521
84 K A -1.9479
85 R A -0.5774
88 A A 0.0585
90 A A 0.0585
92 A A 0.0585
94 A A -0.1400
95 A A -0.2683
96 R A -1.7894
97 F A 0.0778
98 V A 0.6441
99 N A -1.1228
100 Q A -1.4245
102 L A 1.5477
104 G A -0.0003
105 S A -0.2538
107 L A 0.1818
108 V A -0.0152
109 E A -1.7666
110 A A 0.0000
111 L A 0.0000
112 Y A 0.2921
113 L A 0.5243
114 V A 0.7257
116 G A -0.7914
117 E A -2.1568
118 R A -1.7006
119 G A -0.2062
120 F A 0.9022
121 F A 2.1001
122 Y A 0.6733
123 T A -0.2776
124 D A -2.0940
125 K A -2.0295
126 T A -0.5525
127 R A -1.2536
128 D A -1.9457
129 A A -0.5784
130 D A -1.8311
131 D A -0.8995
132 R A -1.6581
133 G A -0.3196
134 I A 0.5605
135 V A 1.4803
136 E A -1.6020
137 Q A -0.7814
140 T A -0.1087
141 S A 0.1288
142 I A 1.8416
144 S A -0.0711
145 L A 0.9862
146 Y A 1.4213
147 Q A -0.0152
148 L A 0.0000
149 E A -1.9398
150 N A -1.0074
151 Y A 0.0000
153 N A -1.2730
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 0.227 4.7382 View CSV PDB
4.5 0.1804 4.7382 View CSV PDB
5.0 0.1214 4.7382 View CSV PDB
5.5 0.0592 4.7382 View CSV PDB
6.0 0.0027 4.7382 View CSV PDB
6.5 -0.041 4.7382 View CSV PDB
7.0 -0.0699 4.7382 View CSV PDB
7.5 -0.0881 4.7382 View CSV PDB
8.0 -0.1001 4.7382 View CSV PDB
8.5 -0.1075 4.7382 View CSV PDB
9.0 -0.1101 4.7382 View CSV PDB