Project name: bac0044b03b89cd

Status: done

Started: 2026-07-18 01:49:09
Chain sequence(s) A: AFKISIPIRNNYMYARVRKALPELYAFTACMWLRSRSSGTGQGTPFSYSVPGQANEIVLLEAGHEPMELLINDKVAQLPLSLKDNGWHHICIAWTTRDGLWSAYQDGELQGSGENLAAWHPIKPHGILILGQEQDTLGGRFDATQAFVGDIAQFNLWDHALTPAQVLGIANCTAPLLGNVLPWEDKLVEAFGGATKAAFDVCKGRAKA
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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bac0044b03b89cd/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-3.5727
Maximal score value
1.2481
Average score
-0.6767
Total score value
-140.7532
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 -0.5713
2 F A 0.0000
3 K A -0.6509
4 I A 0.0000
5 S A -0.1702
6 I A 0.0000
7 P A 0.0144
8 I A 0.7708
9 R A -0.4094
10 N A 0.0000
11 N A -1.2892
12 Y A 0.0224
13 M A 0.0000
14 Y A 0.0595
15 A A 0.0000
16 R A -0.8761
17 V A 0.0000
18 R A -2.5753
19 K A -1.9878
20 A A -1.2385
21 L A 0.0000
22 P A -1.3128
23 E A -1.6851
24 L A 0.0000
25 Y A 0.3713
26 A A -0.2765
27 F A 0.0000
28 T A 0.0000
29 A A 0.0000
30 C A 0.0000
31 M A 0.0000
32 W A 0.0000
33 L A 0.0000
34 R A -1.6150
35 S A 0.0000
36 R A -2.8803
37 S A -1.8390
38 S A -1.3456
39 G A -1.2009
40 T A -1.0338
41 G A 0.0000
42 Q A -1.3615
43 G A 0.0000
44 T A 0.0000
45 P A 0.0000
46 F A 0.0000
47 S A 0.0000
48 Y A 0.0000
49 S A 0.0000
50 V A 0.0000
51 P A -0.5545
52 G A -0.5897
53 Q A -1.2024
54 A A -1.2308
55 N A -1.3866
56 E A 0.0000
57 I A 0.0000
58 V A 0.0000
59 L A 0.0000
60 L A 0.0000
61 E A -1.2262
62 A A -1.1417
63 G A -1.4482
64 H A -2.1122
65 E A -2.6747
66 P A -1.7473
67 M A 0.0000
68 E A -0.9466
69 L A 0.0000
70 L A 0.0000
71 I A 0.0000
72 N A -1.8254
73 D A -2.4361
74 K A -1.8901
75 V A -0.1910
76 A A -0.8903
77 Q A -1.3408
78 L A 0.0000
79 P A -0.6798
80 L A 0.0000
81 S A -1.0621
82 L A 0.0000
83 K A -3.4018
84 D A -3.5727
85 N A -3.3484
86 G A -2.0291
87 W A -0.8701
88 H A -0.8017
89 H A 0.0000
90 I A 0.0000
91 C A 0.0000
92 I A 0.0000
93 A A 0.0000
94 W A 0.0000
95 T A -0.7582
96 T A 0.0000
97 R A -2.2895
98 D A -2.9272
99 G A 0.0000
100 L A -1.4891
101 W A 0.0000
102 S A -0.1109
103 A A 0.0000
104 Y A 0.0000
105 Q A -0.7770
106 D A -1.1028
107 G A 0.0000
108 E A -1.3519
109 L A 0.0826
110 Q A -0.6744
111 G A -0.5382
112 S A -0.5929
113 G A -1.4975
114 E A -2.8986
115 N A -2.6164
116 L A 0.0000
117 A A 0.0000
118 A A -1.3367
119 W A 0.2942
120 H A -0.0008
121 P A -0.1580
122 I A 0.0000
123 K A -1.5122
124 P A -1.5126
125 H A -1.4924
126 G A -0.6222
127 I A -0.0470
128 L A 0.0000
129 I A 0.0000
130 L A 0.0000
131 G A 0.0000
132 Q A 0.0000
133 E A 0.0000
134 Q A 0.0000
135 D A -2.4780
136 T A -1.2079
137 L A -0.0741
138 G A -0.2643
139 G A -1.2193
140 R A -2.5927
141 F A -1.8621
142 D A -2.0368
143 A A -1.0571
144 T A -0.8404
145 Q A -0.8851
146 A A 0.0000
147 F A 0.0000
148 V A 0.0000
149 G A 0.0000
150 D A 0.0000
151 I A 0.0000
152 A A 0.0000
153 Q A -0.2708
154 F A 0.0000
155 N A 0.0000
156 L A 0.0000
157 W A 0.0000
158 D A -1.5144
159 H A -0.9717
160 A A -0.5254
161 L A 0.0000
162 T A -0.2494
163 P A -0.2280
164 A A -0.2016
165 Q A -0.3636
166 V A 0.0000
167 L A -0.0067
168 G A 0.0000
169 I A 0.0000
170 A A 0.0000
171 N A -1.1835
172 C A -0.5673
173 T A -0.2839
174 A A -0.1270
175 P A 0.2157
176 L A 0.8445
177 L A 1.2481
178 G A 0.0000
179 N A -1.1161
180 V A 0.0000
181 L A 0.0000
182 P A -0.2992
183 W A -0.7367
184 E A -2.0847
185 D A -3.1753
186 K A -3.2531
187 L A -2.5318
188 V A 0.0000
189 E A -1.6358
190 A A -0.4379
191 F A 0.1072
192 G A -0.1924
193 G A -0.2549
194 A A -0.0627
195 T A -0.5485
196 K A -0.9057
197 A A -0.4488
198 A A -0.2518
199 F A -0.3494
200 D A -1.1421
201 V A 0.0000
202 C A -1.4704
203 K A -2.4149
204 G A -1.8889
205 R A -2.0755
206 A A -1.7049
207 K A -2.3076
208 A A -1.2577
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 -0.3665 2.8139 View CSV PDB
4.5 -0.4228 2.8139 View CSV PDB
5.0 -0.4882 2.8139 View CSV PDB
5.5 -0.5516 2.8139 View CSV PDB
6.0 -0.6019 2.8139 View CSV PDB
6.5 -0.6324 2.8139 View CSV PDB
7.0 -0.645 2.8139 View CSV PDB
7.5 -0.6466 2.8139 View CSV PDB
8.0 -0.6414 2.8139 View CSV PDB
8.5 -0.6286 2.8139 View CSV PDB
9.0 -0.6061 2.8139 View CSV PDB