Project name: 938f6995df5dd02

Status: done

Started: 2026-07-28 14:31:49
Chain sequence(s) A: MSSGNAKIGYPAPNFKATAVMPDGQFRDICLSEYRGKYVVFFFYPLDFTFVCPTEIIAFSDRAEEFKKLNCQVIGASVDSHFCHLAWINTPKKQGGLGPMNIPLVSDPKRTIAQDYGVLKADEGISFRGLFIIDDKGILRQITINDLPVGRSVDEILRLVQAFQFTDKHGEVCPAGWKPGSDTIKPDVQKSKEYFSKQK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/938f6995df5dd02/tmp/folded.pdb                (00:08:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:14)
Show buried residues
Minimal score value
-3.9102
Maximal score value
2.3856
Average score
-0.8662
Total score value
-172.3697
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 0.8359
2 S A -0.1664
3 S A -0.5638
4 G A -1.3681
5 N A -2.0708
6 A A -1.0947
7 K A -0.6559
8 I A 0.9603
9 G A 0.4074
10 Y A 0.8850
11 P A -0.3043
12 A A 0.0000
13 P A -1.1769
14 N A -1.8999
15 F A 0.0000
16 K A -2.5411
17 A A -1.6749
18 T A -1.5888
19 A A 0.0000
20 V A 0.0000
21 M A -1.3602
22 P A -1.5718
23 D A -2.2896
24 G A -1.6518
25 Q A -1.4453
26 F A -0.8600
27 R A -2.2918
28 D A -2.7600
29 I A 0.0000
30 C A -1.9946
31 L A 0.0000
32 S A -2.2978
33 E A -2.7134
34 Y A -2.5673
35 R A -3.8061
36 G A -3.1678
37 K A -3.3516
38 Y A 0.0000
39 V A 0.0000
40 V A 0.0000
41 F A 0.0000
42 F A 0.0000
43 F A 0.0000
44 Y A 0.0000
45 P A 0.0000
46 L A 1.2465
47 D A 0.0000
48 F A 2.2959
49 T A 1.9505
50 F A 2.3856
51 V A 1.4912
52 C A 0.0000
53 P A 0.0000
54 T A 0.1514
55 E A 0.0000
56 I A 0.0000
57 I A -0.6756
58 A A -0.7300
59 F A 0.0000
60 S A 0.0000
61 D A -2.5347
62 R A -2.4717
63 A A 0.0000
64 E A -3.9102
65 E A -2.9391
66 F A 0.0000
67 K A -3.8235
68 K A -3.3339
69 L A -2.0580
70 N A -2.7389
71 C A 0.0000
72 Q A -1.5054
73 V A 0.0000
74 I A 0.0000
75 G A 0.0000
76 A A 0.0000
77 S A 0.0000
78 V A -0.5681
79 D A -0.1560
80 S A 0.2861
81 H A 0.6938
82 F A 2.1087
83 C A 1.2795
84 H A 0.0000
85 L A 0.7379
86 A A 0.5877
87 W A 0.0000
88 I A -0.4147
89 N A -1.3564
90 T A -1.3508
91 P A -2.2674
92 K A -3.2039
93 K A -3.2340
94 Q A -2.5621
95 G A -1.2643
96 G A 0.0000
97 L A 0.0000
98 G A -1.3105
99 P A -1.4045
100 M A 0.0000
101 N A -2.3019
102 I A 0.0000
103 P A 0.0000
104 L A 0.0000
105 V A 0.0000
106 S A 0.0000
107 D A 0.0000
108 P A -1.3795
109 K A -2.4072
110 R A -2.2421
111 T A -1.5962
112 I A 0.0000
113 A A 0.0000
114 Q A -1.8484
115 D A -1.8333
116 Y A 0.0000
117 G A -0.7243
118 V A 0.0000
119 L A -0.9067
120 K A -1.3229
121 A A -1.6082
122 D A -2.7380
123 E A -2.7732
124 G A -1.8578
125 I A 0.0000
126 S A 0.0000
127 F A 0.1340
128 R A 0.0000
129 G A 0.0000
130 L A 0.0000
131 F A 0.0000
132 I A 0.0000
133 I A 0.0000
134 D A 0.0000
135 D A -3.3958
136 K A -3.1326
137 G A -2.2512
138 I A -0.5488
139 L A 0.0000
140 R A 0.0969
141 Q A 0.1836
142 I A 0.8057
143 T A 0.5880
144 I A 0.6681
145 N A -0.3735
146 D A -1.2144
147 L A -0.1156
148 P A 0.2877
149 V A 0.7493
150 G A -0.0859
151 R A -0.4084
152 S A -0.9844
153 V A 0.0000
154 D A -2.2438
155 E A -1.8937
156 I A 0.0000
157 L A -1.0821
158 R A -1.3319
159 L A -0.6183
160 V A 0.0000
161 Q A -0.4776
162 A A 0.0000
163 F A -0.2444
164 Q A -1.1560
165 F A -0.8519
166 T A -1.1708
167 D A -2.1493
168 K A -2.7577
169 H A -2.3474
170 G A -1.7792
171 E A -1.1758
172 V A 0.1002
173 C A -0.1223
174 P A -0.3117
175 A A -0.2215
176 G A -0.8519
177 W A 0.0000
178 K A -2.0384
179 P A -1.3782
180 G A -1.3876
181 S A -1.7255
182 D A -2.3567
183 T A -1.0619
184 I A -1.0505
185 K A -2.0081
186 P A -0.9053
187 D A -1.2256
188 V A -0.0408
189 Q A -2.1823
190 K A -2.8393
191 S A 0.0000
192 K A -2.8825
193 E A -3.4331
194 Y A -1.8867
195 F A -0.6275
196 S A -1.7356
197 K A -2.8797
198 Q A -2.3929
199 K A -2.3624
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 -0.5768 5.5005 View CSV PDB
4.5 -0.6452 5.5005 View CSV PDB
5.0 -0.7205 5.5005 View CSV PDB
5.5 -0.7855 5.5005 View CSV PDB
6.0 -0.8214 5.5005 View CSV PDB
6.5 -0.8185 5.5005 View CSV PDB
7.0 -0.7841 5.5005 View CSV PDB
7.5 -0.7315 5.5005 View CSV PDB
8.0 -0.6679 5.5005 View CSV PDB
8.5 -0.5935 5.5005 View CSV PDB
9.0 -0.5075 5.5005 View CSV PDB