Project name: ca5bd8b96b04eb6

Status: done

Started: 2026-04-07 10:32:20
Chain sequence(s) A: HPIQEVIDLAKPGDRVLDLGCGAGIVSVALARAKPEVKIIGVDINERMIAIGRERANENITFVVADISTYVPPEKVDVIFIGEAIHFAEDPAKLLQNAIAALKDGGVILIFTPSSRPLNSLEDIAAIPETVPAELVAAVEAEYAKVTSFESAVEAARRAHDIMADRAGRVVLIRLTKENGKVVSLEVRELSREEAVAAA
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca5bd8b96b04eb6/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:27)
Show buried residues
Minimal score value
-3.8827
Maximal score value
1.2169
Average score
-0.9835
Total score value
-195.7094
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 H A 0.0000
2 P A 0.0000
3 I A -0.7906
4 Q A -1.8855
5 E A -1.9001
6 V A 0.0000
7 I A -1.6907
8 D A -2.4202
9 L A -1.2822
10 A A 0.0000
11 K A -2.4578
12 P A -2.0811
13 G A -1.8955
14 D A -1.7364
15 R A -1.9634
16 V A 0.0000
17 L A 0.0000
18 D A 0.0000
19 L A 0.0000
20 G A 0.2526
21 C A 0.2341
22 G A -0.2037
23 A A 0.0000
24 G A 0.0000
25 I A 0.0000
26 V A 0.0000
27 S A 0.0000
28 V A 0.0000
29 A A -0.7439
30 L A 0.0000
31 A A 0.0000
32 R A -2.1576
33 A A -1.5484
34 K A -2.1260
35 P A -2.3058
36 E A -2.9370
37 V A 0.0000
38 K A -2.0898
39 I A 0.0000
40 I A 0.0000
41 G A 0.0000
42 V A 0.0000
43 D A 0.2455
44 I A 1.0206
45 N A -0.8590
46 E A -1.9496
47 R A -2.0977
48 M A 0.0000
49 I A 0.0000
50 A A -1.8946
51 I A 0.0000
52 G A 0.0000
53 R A -2.9589
54 E A -3.0943
55 R A -2.4653
56 A A -2.4468
57 N A -2.7313
58 E A -2.7291
59 N A -2.3913
60 I A 0.0000
61 T A -1.0235
62 F A 0.0000
63 V A 0.4375
64 V A 0.5994
65 A A 0.7031
66 D A 0.0187
67 I A 0.0000
68 S A 0.0000
69 T A -0.4526
70 Y A 1.0576
71 V A 1.2169
72 P A 0.0000
73 P A -0.9194
74 E A -2.4011
75 K A -2.7943
76 V A 0.0000
77 D A -1.8309
78 V A 0.0000
79 I A 0.0000
80 F A 0.0000
81 I A 0.0000
82 G A 0.0000
83 E A 0.0000
84 A A 0.0645
85 I A 0.0000
86 H A -0.4034
87 F A 0.1410
88 A A -0.8156
89 E A -2.3430
90 D A -2.2691
91 P A -1.5189
92 A A -1.6626
93 K A -2.0601
94 L A 0.0000
95 L A 0.0000
96 Q A -1.8486
97 N A -0.6206
98 A A 0.0000
99 I A 0.0000
100 A A -1.0044
101 A A 0.0000
102 L A 0.0000
103 K A -3.2988
104 D A -3.8827
105 G A -2.0377
106 G A 0.0000
107 V A -0.6319
108 I A 0.0000
109 L A 0.0000
110 I A 0.0000
111 F A 0.0000
112 T A 0.0000
113 P A 0.0000
114 S A 0.0000
115 S A -0.9337
116 R A -1.3496
117 P A -0.9953
118 L A 0.0000
119 N A -1.8029
120 S A -1.2644
121 L A -0.8519
122 E A -1.9120
123 D A -1.6463
124 I A 0.0000
125 A A -1.3065
126 A A -1.2930
127 I A 0.0000
128 P A -1.0884
129 E A -1.9007
130 T A -1.1888
131 V A 0.0000
132 P A -1.2447
133 A A -1.1006
134 E A -2.1243
135 L A 0.0000
136 V A -0.5997
137 A A -1.0249
138 A A -1.0650
139 V A 0.0000
140 E A -2.0037
141 A A -1.2942
142 E A -2.0216
143 Y A -1.4470
144 A A -1.4681
145 K A -2.1356
146 V A 0.0000
147 T A -0.9244
148 S A -1.2057
149 F A -1.3283
150 E A -1.9194
151 S A -1.7173
152 A A 0.0000
153 V A -1.2253
154 E A -2.7447
155 A A 0.0000
156 A A 0.0000
157 R A -2.7600
158 R A -2.6951
159 A A 0.0000
160 H A 0.0000
161 D A -2.3196
162 I A -1.4763
163 M A 0.0000
164 A A -2.5682
165 D A -2.7708
166 R A -2.9570
167 A A 0.0000
168 G A -1.8528
169 R A -1.9531
170 V A 0.0000
171 V A 0.0000
172 L A 0.0000
173 I A 0.0000
174 R A -1.2892
175 L A 0.0000
176 T A -0.7917
177 K A 0.0000
178 E A -2.9790
179 N A -2.9189
180 G A -2.4509
181 K A -2.3857
182 V A -0.3999
183 V A 0.7658
184 S A 0.0833
185 L A -0.3487
186 E A -2.1435
187 V A -1.8682
188 R A -2.9119
189 E A -2.9358
190 L A -2.3290
191 S A -2.4608
192 R A -3.3354
193 E A -3.1829
194 E A -2.8632
195 A A 0.0000
196 V A 0.0000
197 A A -1.4440
198 A A -1.2751
199 A A -1.1025
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 -0.7112 2.4535 View CSV PDB
4.5 -0.8126 2.3107 View CSV PDB
5.0 -0.9443 2.128 View CSV PDB
5.5 -1.0857 1.9259 View CSV PDB
6.0 -1.214 1.7244 View CSV PDB
6.5 -1.3079 1.543 View CSV PDB
7.0 -1.3577 1.3975 View CSV PDB
7.5 -1.3725 1.2871 View CSV PDB
8.0 -1.3674 1.3189 View CSV PDB
8.5 -1.3506 1.3642 View CSV PDB
9.0 -1.3241 1.4151 View CSV PDB