Project name: 87aa2469fe3a241

Status: done

Started: 2026-03-30 10:57:36
Chain sequence(s) A: MHQKRTAMFQDPQERPRKLPQLCTELQTTIHDIILECVYCKQQLLRREVYDFAFRDLCIVYRDGNPYAVCDKCLKFYSKISEYRHYCYSLYGTTLEQQYNKPLCDLLIRCINCQKPLCPEEKQRHLDKKQRFHNIRGRWTGRCMSCCRSSRTRRETQL
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/87aa2469fe3a241/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.9048
Maximal score value
1.3664
Average score
-1.0232
Total score value
-161.6586
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 0.0302
2 H A -1.8230
3 Q A -2.7467
4 K A -3.3318
5 R A -3.3510
6 T A -1.8640
7 A A -1.6354
8 M A -0.5780
9 F A 0.0000
10 Q A -2.4786
11 D A -2.2678
12 P A -1.9787
13 Q A -2.5644
14 E A -2.8751
15 R A -2.4107
16 P A 0.0000
17 R A -1.8739
18 K A -1.5385
19 L A 0.0000
20 P A -1.2106
21 Q A -2.1763
22 L A 0.0000
23 C A 0.0000
24 T A -1.6025
25 E A -2.4789
26 L A -1.1350
27 Q A -1.6918
28 T A -1.1139
29 T A -0.7909
30 I A -0.5979
31 H A -1.9593
32 D A -1.9457
33 I A 0.0000
34 I A 1.0016
35 L A 0.0000
36 E A -1.2028
37 C A 0.0000
38 V A -0.3754
39 Y A 0.4468
40 C A -0.8248
41 K A -2.1568
42 Q A -2.3423
43 Q A -1.8713
44 L A 0.0000
45 L A -0.7242
46 R A -2.5440
47 R A -2.6896
48 E A -1.6174
49 V A 0.0000
50 Y A -0.6795
51 D A -0.7544
52 F A 0.0000
53 A A 0.4497
54 F A 1.3664
55 R A 0.0000
56 D A -0.4843
57 L A -0.1425
58 C A -0.0575
59 I A 0.0000
60 V A -0.0645
61 Y A -1.2074
62 R A -2.5689
63 D A -3.0261
64 G A 0.0000
65 N A -1.5734
66 P A 0.0000
67 Y A -0.1170
68 A A 0.0000
69 V A 0.0000
70 C A 0.0000
71 D A -1.3041
72 K A -1.5459
73 C A -0.2824
74 L A 0.0000
75 K A -1.0336
76 F A 0.3378
77 Y A 0.4888
78 S A 0.0000
79 K A -1.1977
80 I A -0.1547
81 S A -0.7252
82 E A -0.4966
83 Y A 0.2322
84 R A -1.5471
85 H A -1.2438
86 Y A 0.3060
87 C A 0.5346
88 Y A 0.8561
89 S A 0.5025
90 L A 0.2134
91 Y A 0.0925
92 G A 0.0000
93 T A -0.6055
94 T A -0.7173
95 L A 0.0000
96 E A -2.1048
97 Q A -2.6016
98 Q A -2.1583
99 Y A -1.5836
100 N A -2.6222
101 K A -2.7771
102 P A -1.6240
103 L A 0.0000
104 C A -0.5241
105 D A -1.4676
106 L A -0.0807
107 L A 0.9698
108 I A 0.0000
109 R A -0.6611
110 C A 0.0000
111 I A 0.0000
112 N A -0.9676
113 C A 0.0000
114 Q A -0.9070
115 K A -0.5723
116 P A 0.0074
117 L A 0.0000
118 C A -0.3357
119 P A -1.3172
120 E A -2.1096
121 E A 0.0000
122 K A 0.0000
123 Q A -2.5775
124 R A -2.6895
125 H A 0.0000
126 L A -2.5011
127 D A -3.5027
128 K A -3.8893
129 K A -3.5219
130 Q A -2.8449
131 R A -1.2500
132 F A 0.0000
133 H A -0.4155
134 N A 0.0000
135 I A 0.0000
136 R A -2.5089
137 G A -1.8142
138 R A -2.2405
139 W A 0.0000
140 T A 0.0000
141 G A 0.0000
142 R A -0.9339
143 C A 0.0000
144 M A -0.2524
145 S A -0.5131
146 C A -0.6435
147 C A -0.9831
148 R A -2.0735
149 S A -1.4973
150 S A -1.9954
151 R A -2.8409
152 T A -2.4961
153 R A -3.5096
154 R A -3.9048
155 E A -3.3881
156 T A -1.8386
157 Q A -1.2606
158 L A 0.7054
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 -1.2464 4.2394 View CSV PDB
4.5 -1.3019 4.1209 View CSV PDB
5.0 -1.3649 3.9883 View CSV PDB
5.5 -1.4214 3.8541 View CSV PDB
6.0 -1.459 3.7242 View CSV PDB
6.5 -1.4715 3.5993 View CSV PDB
7.0 -1.4615 3.4785 View CSV PDB
7.5 -1.4365 3.3624 View CSV PDB
8.0 -1.4019 3.2542 View CSV PDB
8.5 -1.3591 3.1633 View CSV PDB
9.0 -1.3065 3.104 View CSV PDB