Project name: 1qa

Status: done

Started: 2026-03-04 06:46:35
Chain sequence(s) A: DVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDKDEAWKQVEILRRLGAKQIAYRSDDWRDLQEALKKGGDILIVDATDKDEAWKQVEILRRLGAKQIAYRSDDWRDLQEALKKGGDILIVDATDKDEAWKQVEILRRLGAKQIAYRSDDWRDLQEALKKGGDILIVDAT
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/583b6e52403f243/tmp/folded.pdb                (00:07:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:51)
Show buried residues
Minimal score value
-3.7494
Maximal score value
0.0
Average score
-1.3076
Total score value
-240.5915
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 D A -2.7571
2 V A -1.9377
3 D A -3.1588
4 E A -3.2486
5 M A 0.0000
6 L A -2.3645
7 K A -2.9235
8 Q A 0.0000
9 V A 0.0000
10 E A -2.1158
11 I A -1.5851
12 L A 0.0000
13 R A -3.3882
14 R A -2.6881
15 L A -1.0550
16 G A -1.7006
17 A A 0.0000
18 K A -2.4331
19 Q A -1.4912
20 I A 0.0000
21 A A 0.0000
22 V A 0.0000
23 R A -1.0616
24 S A 0.0000
25 D A -2.5193
26 D A -1.6953
27 W A -1.5057
28 R A -2.0743
29 I A -1.3729
30 L A 0.0000
31 Q A -1.4512
32 E A -2.1930
33 A A 0.0000
34 L A -1.6452
35 K A -2.3877
36 K A -2.4925
37 G A -1.6939
38 G A 0.0000
39 D A -1.2780
40 I A 0.0000
41 L A 0.0000
42 I A 0.0000
43 V A 0.0000
44 D A -1.4938
45 A A -2.1892
46 T A -2.0574
47 D A -3.4246
48 K A -3.4259
49 D A -3.7200
50 E A -3.6221
51 A A 0.0000
52 W A -2.5544
53 K A -2.6494
54 Q A 0.0000
55 V A 0.0000
56 E A -1.9043
57 I A -1.1331
58 L A 0.0000
59 R A -2.6063
60 R A -2.2806
61 L A -0.8002
62 G A -1.4440
63 A A 0.0000
64 K A -2.2879
65 Q A -1.3097
66 I A 0.0000
67 A A 0.0000
68 Y A 0.0000
69 R A -1.1662
70 S A 0.0000
71 D A -2.5920
72 D A -1.8360
73 W A -1.5416
74 R A -2.1667
75 D A 0.0000
76 L A 0.0000
77 Q A -1.4301
78 E A -1.9819
79 A A 0.0000
80 L A -1.4117
81 K A -2.2126
82 K A -2.0399
83 G A -1.6105
84 G A 0.0000
85 D A 0.0000
86 I A 0.0000
87 L A 0.0000
88 I A 0.0000
89 V A 0.0000
90 D A -1.6686
91 A A -2.1810
92 T A -1.9726
93 D A -3.2132
94 K A -3.3120
95 D A -3.6845
96 E A -3.4755
97 A A 0.0000
98 W A -2.5501
99 K A -2.6340
100 Q A 0.0000
101 V A 0.0000
102 E A -1.9898
103 I A -1.2899
104 L A 0.0000
105 R A -2.5342
106 R A -2.2895
107 L A -0.8389
108 G A -1.4398
109 A A 0.0000
110 K A -2.2693
111 Q A -1.3604
112 I A 0.0000
113 A A 0.0000
114 Y A 0.0000
115 R A -1.2687
116 S A -1.6854
117 D A -2.6124
118 D A -1.8292
119 W A -1.5090
120 R A -2.1779
121 D A 0.0000
122 L A 0.0000
123 Q A -1.4361
124 E A -2.3046
125 A A 0.0000
126 L A -1.5379
127 K A -2.2990
128 K A -2.1191
129 G A -1.6736
130 G A 0.0000
131 D A -1.2279
132 I A 0.0000
133 L A 0.0000
134 I A 0.0000
135 V A 0.0000
136 D A -1.5796
137 A A -2.2159
138 T A -2.0571
139 D A -3.4120
140 K A -3.4591
141 D A -3.7494
142 E A -3.4967
143 A A 0.0000
144 W A -2.5334
145 K A -2.6428
146 Q A 0.0000
147 V A 0.0000
148 E A -1.8936
149 I A -1.1401
150 L A 0.0000
151 R A -2.5752
152 R A -2.2700
153 L A -0.7611
154 G A -1.4388
155 A A 0.0000
156 K A -2.2766
157 Q A -1.3070
158 I A 0.0000
159 A A 0.0000
160 Y A 0.0000
161 R A -1.2433
162 S A -1.7145
163 D A -2.4749
164 D A -1.8840
165 W A -1.3786
166 R A -2.1563
167 D A 0.0000
168 L A 0.0000
169 Q A -1.3659
170 E A -2.0641
171 A A 0.0000
172 L A -1.3644
173 K A -2.1668
174 K A -2.0024
175 G A -1.5829
176 G A 0.0000
177 D A 0.0000
178 I A 0.0000
179 L A 0.0000
180 I A 0.0000
181 V A 0.0000
182 D A -1.5080
183 A A 0.0000
184 T A -1.3829
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 -1.477 0.0688 View CSV PDB
4.5 -1.585 0.0 View CSV PDB
5.0 -1.7107 0.0 View CSV PDB
5.5 -1.836 0.0 View CSV PDB
6.0 -1.9398 0.0 View CSV PDB
6.5 -2.0049 0.0 View CSV PDB
7.0 -2.0302 0.0 View CSV PDB
7.5 -2.0274 0.0 View CSV PDB
8.0 -2.006 0.0 View CSV PDB
8.5 -1.9658 0.0 View CSV PDB
9.0 -1.9012 0.0 View CSV PDB