Project name: fef330caee32469

Status: done

Started: 2026-01-28 15:57:00
Chain sequence(s) A: AETVESCLAKPHTENSFTNVWKEGDSYYANYEGCLWNAGGKVVCTGDETQCYGHWVPIGLAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGTTWKNPLDGTYPPGTEQNPANPNPSLEESQPLNTFMYQGNRFFNRQGALTVYTGTFTQGTDPVKTYYLYTPVSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fef330caee32469/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)
Show buried residues
Minimal score value
-2.2237
Maximal score value
1.8639
Average score
-0.3871
Total score value
-83.2253
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 -0.0999
2 E A -0.8576
3 T A 0.0793
4 V A 1.2235
5 E A -1.5578
6 S A -0.4350
7 C A 0.0000
8 L A 1.3551
9 A A 0.2457
10 K A -0.3403
11 P A -0.4874
12 H A -0.9640
13 T A -0.5186
14 E A -1.9708
15 N A -0.8451
16 S A 0.0000
17 F A 0.0000
18 T A -0.2546
19 N A -1.2430
20 V A -0.0262
21 W A 0.1451
22 K A -0.7858
23 E A -1.8637
24 G A -0.8941
25 D A -0.7414
26 S A -0.1505
27 Y A 0.0000
28 Y A 0.1512
29 A A 0.0000
30 N A -0.1088
31 Y A -0.0833
32 E A -1.8085
33 G A -0.5422
34 C A 0.0000
35 L A 0.1692
36 W A 0.0000
37 N A -0.2493
38 A A -0.0691
39 G A -0.2272
40 G A -0.8014
41 K A -1.7847
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -0.1000
46 G A -0.7892
47 D A -2.0469
48 E A -1.3005
49 T A -0.2377
50 Q A -0.1343
51 C A 0.0000
52 Y A 0.2203
53 G A 0.0000
54 H A -0.6669
55 W A 0.0000
56 V A 0.3406
57 P A 0.0000
58 I A 0.9772
59 G A 0.4287
60 L A 0.7535
61 A A 0.3623
62 I A 0.8835
63 P A -0.3070
64 E A -1.4747
65 N A -1.8323
66 E A -2.1417
67 G A -0.8927
68 G A -0.6406
69 G A -0.5945
70 S A -0.6356
71 E A -1.9462
72 G A -0.8932
73 G A -0.6387
74 G A -0.5933
75 S A -0.6283
76 E A -1.9429
77 G A -0.8834
78 G A -0.6372
79 G A -0.5917
80 S A -0.6335
81 E A -1.9440
82 G A -0.8853
83 G A -0.6391
84 G A -0.5655
85 T A -0.4704
86 K A -1.7596
87 P A -0.6119
88 P A -0.6346
89 E A -1.8084
90 Y A -0.1015
91 G A -0.6961
92 D A -1.8933
93 T A -0.4400
94 P A -0.1989
95 I A 0.3754
96 P A -0.3913
97 G A -0.1054
98 T A -0.0484
99 T A -0.0123
100 W A 0.0000
101 K A -0.2866
102 N A -0.3162
103 P A 0.0000
104 L A 0.2069
105 D A -1.1742
106 G A -0.6069
107 T A -0.0855
108 Y A -0.1110
109 P A -0.1170
110 P A -0.1671
111 G A -0.5231
112 T A -0.4354
113 E A -2.0405
114 Q A -1.5275
115 N A 0.0000
116 P A -0.3008
117 A A -0.2708
118 N A -1.3070
119 P A -0.7114
120 N A -1.3401
121 P A -0.4104
122 S A 0.0874
123 L A 0.8868
124 E A -0.5430
125 E A -1.9087
126 S A -0.5855
127 Q A -0.2883
128 P A 0.0290
129 L A 0.5003
130 N A -0.0524
131 T A 0.0000
132 F A 0.0000
133 M A 0.3424
134 Y A 0.0000
135 Q A 0.0000
136 G A -0.4902
137 N A -0.2684
138 R A -0.2890
139 F A 0.0000
140 F A 0.3004
141 N A -0.1932
142 R A -0.6889
143 Q A -1.3023
144 G A -0.3471
145 A A -0.0078
146 L A 0.0000
147 T A 0.0000
148 V A 0.0000
149 Y A 0.3042
150 T A -0.0053
151 G A -0.1631
152 T A 0.1318
153 F A 1.0073
154 T A -0.0912
155 Q A -1.2184
156 G A -0.4928
157 T A -0.2815
158 D A -1.8742
159 P A -0.4330
160 V A 1.5334
161 K A -0.4184
162 T A -0.1456
163 Y A 0.0490
164 Y A 0.4199
165 L A 0.5331
166 Y A 0.0000
167 T A -0.0337
168 P A 0.0000
169 V A 0.0000
170 S A -0.0198
171 S A 0.0000
172 R A -1.8235
173 A A -0.3030
174 M A 0.0000
175 Y A 0.0000
176 D A -1.5067
177 A A 0.0000
178 Y A 0.3392
179 W A 0.9795
180 N A -1.1092
181 G A -0.6764
182 K A -0.9701
183 F A 0.0000
184 R A -2.0953
185 D A -1.7149
186 C A 0.0000
187 A A 0.0000
188 F A 0.7783
189 H A -0.3581
190 S A -0.3849
191 G A -0.1496
192 F A 1.7776
193 N A -0.4092
194 E A -2.2237
195 D A -2.1286
196 P A -0.2956
197 F A 0.7083
198 V A 1.8639
199 C A 0.0000
200 E A -1.7758
201 Y A -0.1647
202 Q A -0.3990
203 G A -0.3617
204 Q A -1.2486
205 S A -0.4381
206 S A -0.3974
207 D A -1.8254
208 L A 0.0000
209 P A -0.1748
210 Q A -0.3943
211 P A -0.2257
212 P A 0.0000
213 A A -0.0187
214 N A -0.1908
215 A A 0.0218
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 -0.0121 4.1422 View CSV PDB
4.5 -0.0526 4.1422 View CSV PDB
5.0 -0.1039 4.1422 View CSV PDB
5.5 -0.1579 4.1422 View CSV PDB
6.0 -0.2075 4.1422 View CSV PDB
6.5 -0.2468 4.1422 View CSV PDB
7.0 -0.2728 4.1422 View CSV PDB
7.5 -0.2877 4.1422 View CSV PDB
8.0 -0.2958 4.1422 View CSV PDB
8.5 -0.2996 4.1422 View CSV PDB
9.0 -0.2996 4.1422 View CSV PDB