Project name: 9551c8f737d2ebf

Status: done

Started: 2026-07-11 08:16:10
Chain sequence(s) A: ISHMSINIRDPLIVSRVVGDVLDPFNRSITLKVTYGQREVTNGLDLRPSQVQNKPRVEIGGEDLRNFYTLVMVDPDVPSPSNPHLREYLHWLVTDIPATTGTTFGNEIVSYENPSPTAGIHRVVFILFRQLGRQTVYAPGWRQNFNTREFAEIYNLGLPVAAVFYNSQRE
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 globular. Max 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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9551c8f737d2ebf/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-4.0255
Maximal score value
1.4407
Average score
-0.74
Total score value
-125.7985
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
-2 I A 1.0130
-1 S A 0.3042
0 H A -0.2060
1 M A 0.5866
2 S A 0.2812
3 I A 0.0785
4 N A -0.6926
5 I A 0.7372
6 R A -0.9336
7 D A -0.7030
8 P A -0.4289
9 L A 0.0000
10 I A -0.2992
11 V A 0.4983
12 S A -0.7072
13 R A -1.7573
14 V A 0.0000
15 V A 0.0000
16 G A -1.5117
17 D A -1.8037
18 V A 0.0000
19 L A 0.0000
20 D A -1.1760
21 P A -0.5163
22 F A -0.6069
23 N A -1.3561
24 R A -1.4493
25 S A -1.1484
26 I A -0.9238
27 T A -0.6804
28 L A -0.8113
29 K A -1.8973
30 V A 0.0000
31 T A -2.8882
32 Y A 0.0000
33 G A -2.5271
34 Q A -2.7386
35 R A -3.6387
36 E A -3.5389
37 V A 0.0000
38 T A -1.2928
39 N A -0.9185
40 G A -0.8670
41 L A -1.4773
42 D A -2.7115
43 L A 0.0000
44 R A -4.0255
45 P A -3.2858
46 S A -2.4913
47 Q A -2.7949
48 V A 0.0000
49 Q A -2.9810
50 N A -3.0250
51 K A -2.4551
52 P A 0.0000
53 R A -2.8592
54 V A 0.0000
55 E A -1.3743
56 I A 0.0000
57 G A -0.6824
58 G A -1.1905
59 E A -2.1188
60 D A -1.1526
61 L A 0.0293
62 R A -1.6805
63 N A 0.0000
64 F A -0.9685
65 Y A 0.0000
66 T A 0.0000
67 L A 0.0000
68 V A 0.0000
69 M A 0.0000
70 V A 0.0000
71 D A 0.0000
72 P A 0.0000
73 D A 0.0000
74 V A -0.7334
75 P A -0.6682
76 S A -0.5905
77 P A -0.6243
78 S A -0.9414
79 N A -1.7146
80 P A -1.3475
81 H A -1.6380
82 L A -1.0283
83 R A -1.5427
84 E A 0.0000
85 Y A -0.5445
86 L A 0.0000
87 H A 0.0000
88 W A 0.0000
89 L A 0.0000
90 V A 0.0000
91 T A 0.0000
92 D A 0.0000
93 I A 0.0000
94 P A 0.0555
95 A A 0.0000
96 T A -0.4532
97 T A 0.2922
98 G A 0.0000
99 T A -0.3987
100 T A 0.1373
101 F A 1.4407
102 G A 0.0117
103 N A -0.9358
104 E A -1.1264
105 I A -0.1049
106 V A -0.0502
107 S A -0.7046
108 Y A -1.1718
109 E A -1.5799
110 N A -2.0607
111 P A 0.0000
112 S A -1.8028
113 P A 0.0000
114 T A -1.1822
115 A A -0.7759
116 G A -0.4972
117 I A 0.0864
118 H A 0.0000
119 R A -0.6321
120 V A 0.0000
121 V A 0.0000
122 F A 0.0000
123 I A 0.0000
124 L A 0.0000
125 F A 0.0000
126 R A -1.2859
127 Q A 0.0000
128 L A 0.4349
129 G A -1.0780
130 R A -2.4566
131 Q A -1.7998
132 T A -0.6718
133 V A 0.0000
134 Y A 1.1116
135 A A 0.6798
136 P A 0.2845
137 G A 0.0886
138 W A 0.4560
139 R A -0.5235
140 Q A -1.2835
141 N A -1.8275
142 F A 0.0000
143 N A -2.3512
144 T A 0.0000
145 R A -2.3104
146 E A -2.6767
147 F A 0.0000
148 A A 0.0000
149 E A -2.0127
150 I A 0.2717
151 Y A 0.2105
152 N A -1.2032
153 L A 0.0000
154 G A -0.7299
155 L A -0.4225
156 P A 0.0000
157 V A -0.7138
158 A A 0.0000
159 A A 0.0000
160 V A 0.0000
161 F A 0.0000
162 Y A 0.0000
163 N A -1.2948
164 S A 0.0000
165 Q A -2.9853
166 R A -3.6111
167 E A -3.5072
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.708 4.1142 View CSV PDB
4.5 -0.7533 4.0698 View CSV PDB
5.0 -0.8084 4.0163 View CSV PDB
5.5 -0.8639 3.9623 View CSV PDB
6.0 -0.9124 3.9164 View CSV PDB
6.5 -0.9497 3.8857 View CSV PDB
7.0 -0.9744 3.8704 View CSV PDB
7.5 -0.9891 3.8643 View CSV PDB
8.0 -0.9977 3.8623 View CSV PDB
8.5 -1.0015 3.8616 View CSV PDB
9.0 -1.0004 3.8614 View CSV PDB