Project name: 2061c3ab674c2c1

Status: done

Started: 2026-06-12 11:03:50
Chain sequence(s) A: MTQDCSFQHSPISSDFAVKIRELSDYLLQDYPVTVASNLQDEELCGGLWRLVLAQRWMERLKTVAGSKMQGLLERVNTEIHFVTKCAFQPPPSCLRFVQTNISRLLQETSEQLVALKPWITRQNFSRCLELQCQPDSSTLPPPWSPRPLEATAPTA
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2061c3ab674c2c1/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.0429
Maximal score value
1.0334
Average score
-0.8571
Total score value
-133.7133
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 0.4216
2 T A -0.6435
3 Q A -2.0028
4 D A -2.9753
5 C A 0.0000
6 S A -2.1467
7 F A 0.0000
8 Q A -2.1173
9 H A -1.8533
10 S A -1.1499
11 P A -0.7577
12 I A 0.0000
13 S A -0.8035
14 S A -0.7554
15 D A -1.4066
16 F A 0.0000
17 A A -0.9304
18 V A -0.5770
19 K A -2.0194
20 I A 0.0000
21 R A -2.7477
22 E A -2.7065
23 L A 0.0000
24 S A -1.6908
25 D A -1.9872
26 Y A 0.0334
27 L A 0.3350
28 L A 0.8503
29 Q A -1.0359
30 D A -1.8237
31 Y A -0.5703
32 P A -0.8186
33 V A 0.0000
34 T A -0.4646
35 V A -0.3416
36 A A 0.0000
37 S A -0.4882
38 N A -1.1342
39 L A 0.0000
40 Q A -2.1551
41 D A -2.8533
42 E A -2.3743
43 E A -2.4403
44 L A -1.4180
45 C A 0.0000
46 G A -1.5086
47 G A -1.0541
48 L A 0.0000
49 W A 0.0000
50 R A -0.7158
51 L A 0.0000
52 V A 0.0000
53 L A 0.0000
54 A A 0.0000
55 Q A 0.0000
56 R A -1.9538
57 W A 0.0000
58 M A 0.0000
59 E A -2.1685
60 R A -2.1474
61 L A 0.0000
62 K A -1.0710
63 T A -0.2021
64 V A 1.0334
65 A A -0.1516
66 G A -0.8335
67 S A -1.2380
68 K A -1.8784
69 M A -1.1097
70 Q A -1.8236
71 G A -1.9469
72 L A -1.9713
73 L A 0.0000
74 E A -2.8849
75 R A -3.0429
76 V A 0.0000
77 N A 0.0000
78 T A -1.4445
79 E A 0.0000
80 I A 0.0000
81 H A -1.5462
82 F A 0.0000
83 V A 0.0000
84 T A -1.1149
85 K A -2.0006
86 C A 0.0000
87 A A -1.3026
88 F A -1.1395
89 Q A -1.5419
90 P A -1.0878
91 P A -1.1146
92 P A -0.9214
93 S A -0.3614
94 C A -0.3668
95 L A -0.7484
96 R A -1.1576
97 F A 0.0817
98 V A 0.1085
99 Q A -0.7592
100 T A -1.1790
101 N A -1.8634
102 I A 0.0000
103 S A -2.0861
104 R A -2.5742
105 L A 0.0000
106 L A 0.0000
107 Q A -2.8021
108 E A -2.2928
109 T A 0.0000
110 S A 0.0000
111 E A -1.8399
112 Q A -1.0140
113 L A 0.0000
114 V A 0.8639
115 A A 0.2844
116 L A 0.0000
117 K A -0.2034
118 P A -0.1488
119 W A -0.2130
120 I A 0.0000
121 T A -1.9049
122 R A -2.5954
123 Q A -2.1298
124 N A -2.6069
125 F A 0.0000
126 S A -2.6099
127 R A -2.8521
128 C A 0.0000
129 L A 0.0000
130 E A -2.6218
131 L A 0.0000
132 Q A -1.6249
133 C A -1.6131
134 Q A -1.6618
135 P A -1.0448
136 D A -1.1600
137 S A -0.5372
138 S A -0.2953
139 T A 0.0916
140 L A 0.9695
141 P A 0.4815
142 P A 0.1722
143 P A 0.3235
144 W A 0.4691
145 S A -0.4515
146 P A -0.7375
147 R A -1.8139
148 P A -1.0810
149 L A -0.0422
150 E A -1.4317
151 A A -0.4383
152 T A -0.4305
153 A A -0.3750
154 P A -0.2557
155 T A -0.1609
156 A A -0.0415
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 -0.472 4.9762 View CSV PDB
4.5 -0.5464 4.9762 View CSV PDB
5.0 -0.6378 4.9762 View CSV PDB
5.5 -0.7329 4.9762 View CSV PDB
6.0 -0.8186 4.9762 View CSV PDB
6.5 -0.8854 4.9762 View CSV PDB
7.0 -0.9314 4.9762 View CSV PDB
7.5 -0.962 4.9762 View CSV PDB
8.0 -0.9825 4.9762 View CSV PDB
8.5 -0.9937 4.9762 View CSV PDB
9.0 -0.9941 4.9762 View CSV PDB