Project name: f09b2d246b5dc4c

Status: done

Started: 2026-02-08 23:34:47
Chain sequence(s) A: MEDIGGSSSNDNNNNGGIIKEQDRLLPIANVGRLMKRILPQNAKISKEAKETMQECVSEFISFVTSEASEKCRKERRKTVNGDDICWALATLGFDNYAEPMRRYLHRYREVEVDHNKVNLQEKGNSPEEKDDELFKLSNRGVGL
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]                                                (00:00:01)
[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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f09b2d246b5dc4c/tmp/folded.pdb                (00:04:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:30)
Show buried residues
Minimal score value
-5.0643
Maximal score value
1.6561
Average score
-1.476
Total score value
-212.5406
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 -0.2331
2 E A -1.7945
3 D A -1.6289
4 I A 0.3709
5 G A -0.3499
6 G A -0.5028
7 S A -0.6609
8 S A -1.1985
9 S A -1.7563
10 N A -2.8775
11 D A -3.7127
12 N A -3.7621
13 N A -3.7947
14 N A -3.3973
15 N A -2.6390
16 G A -0.9931
17 G A -0.0042
18 I A 1.6561
19 I A 0.5096
20 K A -2.3583
21 E A -3.5971
22 Q A -3.4040
23 D A -3.6860
24 R A -3.7935
25 L A -2.4984
26 L A -0.5975
27 P A -0.5314
28 I A -0.4861
29 A A -0.5349
30 N A -1.2419
31 V A 0.0000
32 G A -1.4697
33 R A -2.0214
34 L A -0.3019
35 M A -0.1685
36 K A -1.5458
37 R A -1.2351
38 I A 1.0760
39 L A 0.1854
40 P A -1.1351
41 Q A -2.1379
42 N A -2.2571
43 A A -1.5087
44 K A -2.2325
45 I A -1.4008
46 S A -2.0531
47 K A -3.1197
48 E A -3.1548
49 A A -1.8310
50 K A -2.2735
51 E A -2.5877
52 T A -1.6792
53 M A -0.6746
54 Q A 0.0000
55 E A -2.2402
56 C A -0.3377
57 V A 0.4321
58 S A -0.4510
59 E A -1.0281
60 F A 0.8393
61 I A 1.6516
62 S A 0.7213
63 F A 1.2067
64 V A 0.0000
65 T A 0.1837
66 S A -0.2075
67 E A -0.9860
68 A A 0.0000
69 S A -1.8338
70 E A -3.4905
71 K A -3.3684
72 C A 0.0000
73 R A -5.0643
74 K A -4.9469
75 E A -4.8815
76 R A -4.8146
77 R A -3.8317
78 K A -2.6713
79 T A -1.0500
80 V A 0.0000
81 N A -1.0613
82 G A -0.7161
83 D A -1.3506
84 D A 0.0000
85 I A -0.0198
86 C A -0.3868
87 W A -0.2030
88 A A 0.0000
89 L A 0.0000
90 A A -0.5673
91 T A -0.1672
92 L A 0.0342
93 G A -0.7327
94 F A -0.6356
95 D A -2.0568
96 N A -1.8042
97 Y A -0.5194
98 A A -1.0051
99 E A -1.4334
100 P A -0.8227
101 M A -0.8473
102 R A -1.4822
103 R A -1.6103
104 Y A -0.3370
105 L A 0.0000
106 H A -1.7212
107 R A -1.9036
108 Y A -0.2579
109 R A -1.2114
110 E A -2.0836
111 V A -0.5375
112 E A -1.1861
113 V A -1.5638
114 D A -2.2948
115 H A -1.8134
116 N A -1.7206
117 K A -2.2226
118 V A -0.8854
119 N A -2.2865
120 L A -2.8522
121 Q A -2.8593
122 E A -3.4379
123 K A -3.2998
124 G A -2.1006
125 N A -2.3069
126 S A -2.1092
127 P A -2.8256
128 E A -4.1200
129 E A -4.0893
130 K A -4.1538
131 D A -4.0598
132 D A -3.9782
133 E A -3.1524
134 L A -2.1675
135 F A -0.6640
136 K A -2.2326
137 L A -1.3235
138 S A 0.0000
139 N A -1.5521
140 R A -1.8941
141 G A -0.8578
142 V A 1.1236
143 G A 0.3008
144 L A 0.6781
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 -1.1786 3.2796 View CSV PDB
4.5 -1.3323 3.1966 View CSV PDB
5.0 -1.5262 3.0746 View CSV PDB
5.5 -1.7264 2.9338 View CSV PDB
6.0 -1.8994 2.8531 View CSV PDB
6.5 -2.0175 2.9165 View CSV PDB
7.0 -2.0719 3.0242 View CSV PDB
7.5 -2.079 3.1577 View CSV PDB
8.0 -2.0603 3.3021 View CSV PDB
8.5 -2.0252 3.4497 View CSV PDB
9.0 -1.9719 3.5962 View CSV PDB