Project name: 34c561d35f7d675

Status: done

Started: 2026-02-17 14:38:48
Chain sequence(s) A: ALNSFWDYMAQVGQVADDATAKVRESQITKELDGLISDTMDEINTYSEGIKTKLGPYTQDAQRRFSTEVSAISEKLKTDMEDTKSKVIQYTGDIRMMFDQNLEEVRTRVSMYLRKMKKRLNKDTEELKRKMSTYAEEVRSQTNQKAGAIRDSVEPIISNVRDRSQQRLQALKQAMDEQGKTVRDQLN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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.                                                (00:00:02)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34c561d35f7d675/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)
Show buried residues
Minimal score value
-4.4024
Maximal score value
1.367
Average score
-1.4658
Total score value
-274.107
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 A A 0.6136
2 L A 1.0987
3 N A -0.3668
4 S A 0.0324
5 F A 1.0893
6 W A 0.5837
7 D A -0.8471
8 Y A 0.5750
9 M A 0.4032
10 A A -0.3805
11 Q A -1.0575
12 V A -0.1020
13 G A -0.8244
14 Q A -0.6054
15 V A 0.7882
16 A A -0.7876
17 D A -2.2181
18 D A -2.8564
19 A A -1.3476
20 T A -1.0123
21 A A -1.6391
22 K A -1.8421
23 V A 0.0975
24 R A -0.6847
25 E A -1.1138
26 S A -0.8891
27 Q A -1.2654
28 I A 0.0000
29 T A -1.3862
30 K A -2.6472
31 E A -2.1070
32 L A 0.0000
33 D A -2.1955
34 G A -1.6169
35 L A 0.0000
36 I A 0.0000
37 S A -1.4723
38 D A -1.9843
39 T A 0.0000
40 M A -1.7731
41 D A -2.5416
42 E A -1.8031
43 I A 0.0000
44 N A -2.3057
45 T A -1.5706
46 Y A -0.9762
47 S A 0.0000
48 E A -1.9185
49 G A -1.3212
50 I A 0.0000
51 K A -1.7027
52 T A -1.2924
53 K A -1.6630
54 L A 0.0000
55 G A -1.2156
56 P A -0.8337
57 Y A -1.0820
58 T A -1.5892
59 Q A -3.0044
60 D A -3.6122
61 A A -2.7717
62 Q A -3.0618
63 R A -3.9802
64 R A -3.6375
65 F A 0.0000
66 S A -1.9548
67 T A -1.4818
68 E A -1.4290
69 V A 0.0000
70 S A -1.3130
71 A A -1.1677
72 I A 0.0000
73 S A 0.0000
74 E A -2.7438
75 K A -2.6111
76 L A 0.0000
77 K A -2.3516
78 T A -2.1500
79 D A -2.1958
80 M A 0.0000
81 E A -2.3933
82 D A -2.1977
83 T A 0.0000
84 K A -1.7442
85 S A -1.4725
86 K A -1.6106
87 V A 0.0000
88 I A -0.5288
89 Q A -1.3921
90 Y A -0.7766
91 T A -0.6755
92 G A -0.6042
93 D A 0.1460
94 I A 0.0825
95 R A 0.0485
96 M A 1.3670
97 M A 0.9436
98 F A 1.2496
99 D A -1.0090
100 Q A -1.9880
101 N A -1.8181
102 L A -1.6132
103 E A -2.6071
104 E A -2.5917
105 V A 0.0000
106 R A -1.8966
107 T A -1.5167
108 R A -1.7740
109 V A 0.0000
110 S A -1.2160
111 M A -0.7356
112 Y A -1.3543
113 L A 0.0000
114 R A -3.2144
115 K A -3.0913
116 M A 0.0000
117 K A -3.2861
118 K A -4.1529
119 R A -4.0313
120 L A 0.0000
121 N A -3.1563
122 K A -3.5452
123 D A 0.0000
124 T A 0.0000
125 E A -3.1703
126 E A -2.5407
127 L A -1.8318
128 K A -2.7749
129 R A -2.7874
130 K A -1.9474
131 M A 0.0000
132 S A -2.2240
133 T A -1.9898
134 Y A 0.0000
135 A A 0.0000
136 E A -3.6220
137 E A -2.5920
138 V A 0.0000
139 R A -4.4024
140 S A -2.7403
141 Q A -2.9440
142 T A -2.9708
143 N A -3.5289
144 Q A -3.1225
145 K A -3.4608
146 A A 0.0000
147 G A -2.9345
148 A A -2.1147
149 I A 0.0000
150 R A -3.6793
151 D A -3.1770
152 S A -1.9367
153 V A 0.0000
154 E A -2.5787
155 P A -1.7162
156 I A 0.0000
157 I A 0.0000
158 S A -1.8817
159 N A -2.1248
160 V A 0.0000
161 R A -2.7718
162 D A -2.9674
163 R A -3.3177
164 S A 0.0000
165 Q A -2.5010
166 Q A -2.7003
167 R A -2.4205
168 L A 0.0000
169 Q A -2.6197
170 A A 0.0000
171 L A 0.0000
172 K A -2.9267
173 Q A -2.7684
174 A A -2.0390
175 M A 0.0000
176 D A -2.5924
177 E A -3.4101
178 Q A -2.5702
179 G A -2.6476
180 K A -3.5186
181 T A -2.5514
182 V A -2.0079
183 R A -3.2132
184 D A -3.4273
185 Q A -2.3517
186 L A -1.0489
187 N A -1.7628
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 -1.4492 4.5811 View CSV PDB
4.5 -1.5545 4.4055 View CSV PDB
5.0 -1.6824 4.202 View CSV PDB
5.5 -1.8108 3.9874 View CSV PDB
6.0 -1.9167 3.7692 View CSV PDB
6.5 -1.9859 3.55 View CSV PDB
7.0 -2.0183 3.3314 View CSV PDB
7.5 -2.024 3.1154 View CSV PDB
8.0 -2.0131 2.9075 View CSV PDB
8.5 -1.9883 2.7217 View CSV PDB
9.0 -1.9452 2.5816 View CSV PDB