Project name: b64b9f5ae4db6e

Status: done

Started: 2026-06-02 13:10:19
Chain sequence(s) A: TFKVKRKVDRFNGVSEAELLTKTLPDILTFNLDIVIIGINPGLMAAYKGHHYPGPGNHFWKCLFMSGLSEVQLNHMDDHTLPGKYGIGFTNMVERTTPGSKDLSSKEFREGGRILVQKLQKYQPRIAVFNGKCIYEIFSKEVFGVKVKNLEFGLQPHKIPDTETLCYVMPSSSARCAQFPRAQDKVHYYIKLKDLRDQLK
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b64b9f5ae4db6e/tmp/folded.pdb                 (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)
Show buried residues
Minimal score value
-3.3383
Maximal score value
1.3404
Average score
-0.9262
Total score value
-185.2355
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 T A 0.6401
2 F A 1.3404
3 K A -0.7068
4 V A -0.1290
5 K A -2.1614
6 R A -2.9528
7 K A -2.6733
8 V A -1.3737
9 D A -2.8009
10 R A -2.6333
11 F A 0.0000
12 N A -2.0675
13 G A -1.6024
14 V A -1.1300
15 S A -1.3979
16 E A -1.2325
17 A A -1.0345
18 E A -1.8731
19 L A 0.0000
20 L A -0.5152
21 T A -0.9493
22 K A -1.3397
23 T A -1.2062
24 L A 0.0000
25 P A -0.9518
26 D A -1.0475
27 I A -0.2784
28 L A 0.0819
29 T A 0.3249
30 F A 0.9382
31 N A -0.7767
32 L A 0.0000
33 D A 0.0000
34 I A 0.0000
35 V A 0.0000
36 I A 0.0000
37 I A 0.0000
38 G A 0.0000
39 I A -0.0487
40 N A -0.9027
41 P A 0.0000
42 G A -0.1626
43 L A -0.5045
44 M A -0.3200
45 A A -0.3765
46 A A 0.0000
47 Y A -0.8197
48 K A -0.7815
49 G A -0.6833
50 H A -0.6912
51 H A 0.0000
52 Y A -0.3654
53 P A -0.5807
54 G A -0.8280
55 P A -0.9756
56 G A -1.1738
57 N A -1.1718
58 H A -1.6017
59 F A 0.0000
60 W A 0.0000
61 K A -1.4136
62 C A 0.0000
63 L A 0.0000
64 F A 0.2018
65 M A 0.0802
66 S A 0.0000
67 G A -0.0899
68 L A 0.0000
69 S A 0.0000
70 E A -1.2321
71 V A 0.1619
72 Q A -0.9215
73 L A -0.6783
74 N A -0.9794
75 H A -0.6176
76 M A -0.0352
77 D A -0.6518
78 D A 0.0000
79 H A -1.2369
80 T A -1.0154
81 L A 0.0000
82 P A -0.7866
83 G A -1.5615
84 K A -2.1642
85 Y A -1.0340
86 G A -0.6865
87 I A 0.0000
88 G A 0.0000
89 F A 0.0000
90 T A 0.0000
91 N A -0.7442
92 M A 0.0000
93 V A 0.0000
94 E A -2.5195
95 R A -2.0656
96 T A 0.0000
97 T A 0.0000
98 P A -0.7568
99 G A -1.1001
100 S A -1.3609
101 K A -2.2374
102 D A -1.7093
103 L A 0.0000
104 S A -1.5487
105 S A -1.6623
106 K A -2.7169
107 E A -2.4963
108 F A -2.1370
109 R A -3.3383
110 E A -2.5561
111 G A 0.0000
112 G A 0.0000
113 R A -2.4209
114 I A -1.1960
115 L A 0.0000
116 V A -1.4414
117 Q A -2.0804
118 K A -1.7402
119 L A 0.0000
120 Q A -2.3236
121 K A -1.8921
122 Y A -1.0387
123 Q A -2.4055
124 P A 0.0000
125 R A -2.0254
126 I A 0.0000
127 A A 0.0000
128 V A 0.0000
129 F A 0.0000
130 N A -0.1753
131 G A 0.0000
132 K A -0.6844
133 C A 0.2362
134 I A 0.0000
135 Y A 0.0000
136 E A -1.4316
137 I A -0.8317
138 F A 0.0000
139 S A 0.0000
140 K A -2.2052
141 E A -1.9226
142 V A -0.7040
143 F A -0.2667
144 G A -0.8608
145 V A -1.1268
146 K A -2.5836
147 V A -2.2171
148 K A -2.8753
149 N A -2.5897
150 L A -2.1211
151 E A -2.0594
152 F A -0.4993
153 G A -0.0752
154 L A 0.3467
155 Q A 0.0000
156 P A -0.4387
157 H A -0.9502
158 K A -1.7571
159 I A 0.0000
160 P A -1.5483
161 D A -2.5137
162 T A -2.5559
163 E A -2.9122
164 T A 0.0000
165 L A -0.9589
166 C A 0.0000
167 Y A 0.0000
168 V A 0.0000
169 M A 0.0000
170 P A 0.0000
171 S A -0.5389
172 S A 0.0000
173 S A -1.2263
174 A A -1.6867
175 R A -2.3789
176 C A -1.4345
177 A A -1.2589
178 Q A -1.6460
179 F A -1.6456
180 P A -2.0679
181 R A -2.8365
182 A A 0.0000
183 Q A -2.2615
184 D A -1.8552
185 K A 0.0000
186 V A 0.0000
187 H A -0.7945
188 Y A -0.4851
189 Y A 0.0000
190 I A -0.3212
191 K A -1.7621
192 L A 0.0000
193 K A -1.9502
194 D A -2.8005
195 L A -2.0115
196 R A -2.3755
197 D A -3.3067
198 Q A -2.6082
199 L A -1.6423
200 K A -2.3886
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 -1.0566 3.3025 View CSV PDB
4.5 -1.1147 3.3034 View CSV PDB
5.0 -1.1788 3.3063 View CSV PDB
5.5 -1.2322 3.3146 View CSV PDB
6.0 -1.2573 3.3348 View CSV PDB
6.5 -1.2429 3.3726 View CSV PDB
7.0 -1.1943 3.4256 View CSV PDB
7.5 -1.1255 3.5095 View CSV PDB
8.0 -1.0462 3.8254 View CSV PDB
8.5 -0.9593 4.1425 View CSV PDB
9.0 -0.8656 4.4553 View CSV PDB