Project name: 39b13c6aef81622

Status: done

Started: 2026-01-28 15:55:49
Chain sequence(s) A: AETVESCLAKPHTENSFTNVWKEGDSRYANYEGCLWNAGGVVVCTGDETQCYGHWVPIGLAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGYTYINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMFQGNRFRNRQGALTVYTGTFTQGTDPVKTYYQYTPVSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/39b13c6aef81622/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)
Show buried residues
Minimal score value
-2.2235
Maximal score value
1.8625
Average score
-0.3744
Total score value
-80.4903
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 -0.1109
2 E A -0.9185
3 T A 0.0587
4 V A 1.1816
5 E A -1.5569
6 S A -0.3950
7 C A 0.0000
8 L A 1.5582
9 A A 0.2149
10 K A -0.7152
11 P A -0.5602
12 H A -0.9979
13 T A -0.5236
14 E A -1.9646
15 N A -0.8292
16 S A 0.0000
17 F A 0.0000
18 T A -0.2369
19 N A -1.2397
20 V A 0.0072
21 W A -0.0071
22 K A -1.9345
23 E A -1.9533
24 G A -1.0198
25 D A -1.5755
26 S A -0.3137
27 R A 0.0000
28 Y A 0.1460
29 A A 0.0000
30 N A -0.1333
31 Y A -0.0886
32 E A -1.8021
33 G A -0.4994
34 C A 0.0000
35 L A 0.0000
36 W A 0.0000
37 N A -0.2391
38 A A -0.0631
39 G A -0.2022
40 G A -0.1657
41 V A 1.6880
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -0.0925
46 G A -0.7883
47 D A -1.9080
48 E A -0.5232
49 T A -0.0796
50 Q A 0.0000
51 C A 0.0000
52 Y A 0.2918
53 G A 0.0000
54 H A -0.6392
55 W A 0.0000
56 V A 0.3028
57 P A 0.0000
58 I A 1.1084
59 G A 0.4243
60 L A 0.6456
61 A A 0.3626
62 I A 1.2026
63 P A -0.3665
64 E A -2.1047
65 N A -1.9531
66 E A -2.1432
67 G A -0.8869
68 G A -0.6402
69 G A -0.5918
70 S A -0.6326
71 E A -1.9455
72 G A -0.8897
73 G A -0.6367
74 G A -0.5916
75 S A -0.6319
76 E A -1.9436
77 G A -0.8836
78 G A -0.6371
79 G A -0.5903
80 S A -0.6365
81 E A -1.9443
82 G A -0.8835
83 G A -0.6386
84 G A -0.5653
85 T A -0.4704
86 K A -1.7596
87 P A -0.6113
88 P A -0.6307
89 E A -1.8053
90 Y A -0.0680
91 G A -0.6353
92 D A -1.8827
93 T A -0.4389
94 P A -0.1951
95 I A 0.3827
96 P A -0.3815
97 G A 0.0000
98 Y A 0.4412
99 T A 0.1008
100 Y A 0.1959
101 I A 0.1961
102 N A -0.2111
103 P A 0.0000
104 L A 0.4579
105 D A -1.0750
106 G A -0.5861
107 T A -0.1012
108 Y A -0.0287
109 P A -0.0922
110 P A -0.1650
111 G A -0.5231
112 T A -0.4338
113 E A -2.0101
114 Q A -1.3600
115 N A 0.0000
116 P A -0.3005
117 A A -0.2679
118 N A -1.3059
119 P A -0.7064
120 N A -1.3412
121 P A -0.4238
122 S A 0.0633
123 L A 0.7271
124 E A -0.5341
125 E A -1.9085
126 S A -0.5894
127 Q A -0.3049
128 P A 0.0447
129 L A 0.6192
130 N A -0.0689
131 T A 0.0000
132 F A 0.0000
133 M A 0.3471
134 F A 0.0000
135 Q A 0.0000
136 G A -0.5109
137 N A -0.3800
138 R A -0.2866
139 F A 0.0000
140 R A 0.0000
141 N A -0.5569
142 R A -2.1025
143 Q A -1.5552
144 G A -0.3313
145 A A 0.0004
146 L A 0.0000
147 T A 0.0000
148 V A 0.0000
149 Y A 0.2985
150 T A -0.0054
151 G A -0.1750
152 T A 0.1844
153 F A 1.3010
154 T A -0.0204
155 Q A -1.1123
156 G A -0.4745
157 T A -0.2703
158 D A -1.8734
159 P A -0.4282
160 V A 1.5216
161 K A -0.4886
162 T A -0.1757
163 Y A 0.0112
164 Y A 0.2942
165 Q A -0.1823
166 Y A 0.0000
167 T A -0.0354
168 P A 0.0000
169 V A 0.0000
170 S A 0.0000
171 S A 0.0000
172 R A -1.1273
173 A A -0.1703
174 M A 0.0000
175 Y A 0.0000
176 D A -1.4757
177 A A 0.0000
178 Y A 0.3439
179 W A 0.9809
180 N A -1.1072
181 G A -0.6539
182 K A -0.9254
183 F A 0.0000
184 R A -2.1020
185 D A -1.7628
186 C A 0.0000
187 A A 0.0000
188 F A 0.7499
189 H A -0.3729
190 S A -0.3866
191 G A -0.1504
192 F A 1.7780
193 N A -0.4093
194 E A -2.2235
195 D A -2.1287
196 P A -0.2985
197 F A 0.6987
198 V A 1.8625
199 C A 0.0000
200 E A -1.7819
201 Y A -0.1630
202 Q A -0.2079
203 G A 0.0000
204 Q A -1.2373
205 S A -0.3900
206 S A -0.4325
207 D A -1.8321
208 L A 0.0000
209 P A -0.1630
210 Q A -0.3825
211 P A -0.1980
212 P A 0.0000
213 A A -0.0136
214 N A -0.2105
215 A A 0.0181
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 -0.0103 4.1423 View CSV PDB
4.5 -0.0524 4.1423 View CSV PDB
5.0 -0.1048 4.1423 View CSV PDB
5.5 -0.1596 4.1423 View CSV PDB
6.0 -0.2097 4.1423 View CSV PDB
6.5 -0.2491 4.1423 View CSV PDB
7.0 -0.275 4.1423 View CSV PDB
7.5 -0.2903 4.1423 View CSV PDB
8.0 -0.2993 4.1423 View CSV PDB
8.5 -0.3041 4.1423 View CSV PDB
9.0 -0.305 4.1423 View CSV PDB