Project name: ae5583f0a891a0f

Status: done

Started: 2026-08-13 17:54:52
Chain sequence(s) A: MANSGCKDVTGPDEESFLYFAYGSNLLTERIHLRNPSAAFFCVARLQDFKLDFGNSQGKTSQTWHGGIATIFQSPGDEVWGVVWKMNKSNLNSLDEQAGVKSGMYVVIEVKVATQEGKEITCRSYLMTNYESAPPSPQYKKIICMGAKENGLPLEYQEKLKAIEPNDYTGKVSEEIEDIIKKGETQTL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae5583f0a891a0f/tmp/folded.pdb                (00:05:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:39)
Show buried residues
Minimal score value
-4.638
Maximal score value
2.1158
Average score
-1.1538
Total score value
-216.9182
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 0.9827
2 A A 0.3293
3 N A -0.4435
4 S A -0.5132
5 G A -1.0468
6 C A 0.0000
7 K A -2.9405
8 D A -3.0277
9 V A 0.0000
10 T A -2.2680
11 G A -1.7985
12 P A -1.8163
13 D A -3.0896
14 E A -3.4092
15 E A -3.1642
16 S A -2.2880
17 F A 0.0000
18 L A 0.0000
19 Y A 0.0000
20 F A 0.0000
21 A A 0.0000
22 Y A 0.0000
23 G A 0.0000
24 S A 0.0000
25 N A -0.3462
26 L A 0.0000
27 L A 0.0000
28 T A -0.4423
29 E A -1.2586
30 R A -1.1027
31 I A 0.0000
32 H A -0.9221
33 L A -0.4384
34 R A -1.7844
35 N A 0.0000
36 P A -0.8066
37 S A -0.7042
38 A A 0.0000
39 A A 0.7960
40 F A 2.1158
41 F A 1.6912
42 C A 0.5604
43 V A -0.1021
44 A A 0.0000
45 R A -1.9197
46 L A 0.0000
47 Q A -3.2046
48 D A -3.1250
49 F A -2.5122
50 K A -2.2035
51 L A 0.0000
52 D A -0.5350
53 F A 0.0000
54 G A 0.0000
55 N A -1.6888
56 S A -1.8291
57 Q A -2.5290
58 G A -2.4350
59 K A -2.7951
60 T A -1.6200
61 S A -1.1106
62 Q A -1.4821
63 T A -0.8168
64 W A -0.5208
65 H A -1.2588
66 G A 0.0000
67 G A 0.0000
68 I A 0.1262
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A -0.8240
73 Q A -2.0781
74 S A -2.0032
75 P A -2.0176
76 G A -2.2526
77 D A -3.2295
78 E A -3.2655
79 V A 0.0000
80 W A -0.8278
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.1654
86 M A 0.0000
87 N A -1.6623
88 K A -1.9363
89 S A -1.2502
90 N A -1.3348
91 L A 0.0000
92 N A -2.2642
93 S A -2.0431
94 L A 0.0000
95 D A 0.0000
96 E A -3.0078
97 Q A -2.3473
98 A A -1.2599
99 G A -1.3393
100 V A -1.3440
101 K A -2.4759
102 S A -1.5425
103 G A -1.0440
104 M A -0.6107
105 Y A 0.0000
106 V A 0.6346
107 V A 0.0000
108 I A 0.1723
109 E A -1.3200
110 V A 0.0000
111 K A -2.6529
112 V A 0.0000
113 A A -2.5499
114 T A 0.0000
115 Q A -2.6954
116 E A -3.1772
117 G A -2.7856
118 K A -3.0309
119 E A -3.3552
120 I A 0.0000
121 T A -2.1034
122 C A 0.0000
123 R A 0.0000
124 S A 0.0000
125 Y A 0.0000
126 L A 0.0000
127 M A 0.0000
128 T A -0.5037
129 N A -1.5813
130 Y A -1.5003
131 E A -2.5559
132 S A -1.3954
133 A A -1.2169
134 P A -1.0796
135 P A 0.0000
136 S A 0.0000
137 P A -1.5548
138 Q A -1.3347
139 Y A 0.0000
140 K A -1.4488
141 K A -1.6069
142 I A 0.0000
143 I A 0.0000
144 C A -1.5759
145 M A 0.0000
146 G A 0.0000
147 A A 0.0000
148 K A -1.6408
149 E A -2.0998
150 N A -0.8769
151 G A -0.9128
152 L A 0.0000
153 P A -0.4745
154 L A -0.2494
155 E A -1.9684
156 Y A 0.0000
157 Q A -1.9673
158 E A -3.0760
159 K A -2.6191
160 L A 0.0000
161 K A -3.0881
162 A A -1.9723
163 I A -1.7248
164 E A -2.3924
165 P A -1.9939
166 N A -1.8342
167 D A -2.3044
168 Y A -1.1763
169 T A -0.9900
170 G A -1.2989
171 K A -2.1625
172 V A -1.8573
173 S A -2.3836
174 E A -3.8301
175 E A -3.5357
176 I A 0.0000
177 E A -4.1326
178 D A -4.6380
179 I A 0.0000
180 I A 0.0000
181 K A -4.1350
182 K A -3.9811
183 G A -3.1553
184 E A -2.9521
185 T A -1.9698
186 Q A -2.0920
187 T A -1.1770
188 L A 0.7856
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 -0.7902 4.7666 View CSV PDB
4.5 -0.8896 4.7669 View CSV PDB
5.0 -1.0158 4.7679 View CSV PDB
5.5 -1.1447 4.7707 View CSV PDB
6.0 -1.249 4.7785 View CSV PDB
6.5 -1.3049 4.796 View CSV PDB
7.0 -1.3081 4.8253 View CSV PDB
7.5 -1.2755 4.863 View CSV PDB
8.0 -1.2257 4.9046 View CSV PDB
8.5 -1.1668 4.9475 View CSV PDB
9.0 -1.0995 4.9907 View CSV PDB