Project name: 8168dd02652e204

Status: done

Started: 2026-01-28 15:58:01
Chain sequence(s) A: AETVESCLAKPHTEESFTNVWKEGDSRYANYEGCLWTAGGVVVCTGDETQCYGHWVPIGLAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGTTWINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMVQGNRFLNRQGALTVYTGSFTQGTDPVKRYYLYTPTSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
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/8168dd02652e204/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)
Show buried residues
Minimal score value
-2.2214
Maximal score value
1.8673
Average score
-0.3719
Total score value
-79.9669
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 -0.1096
2 E A -0.9179
3 T A 0.0687
4 V A 1.2225
5 E A -1.5496
6 S A -0.3946
7 C A 0.0000
8 L A 1.3551
9 A A 0.1612
10 K A -0.8097
11 P A -0.5765
12 H A -0.9949
13 T A -0.5225
14 E A -1.9999
15 E A -0.9336
16 S A 0.0000
17 F A 0.0000
18 T A 0.0000
19 N A -1.2418
20 V A -0.0261
21 W A -0.0022
22 K A -1.4002
23 E A -1.5532
24 G A -0.9106
25 D A -1.2824
26 S A -0.2503
27 R A 0.0000
28 Y A 0.2033
29 A A 0.0000
30 N A -0.1419
31 Y A -0.0892
32 E A -1.8097
33 G A -0.5487
34 C A 0.0000
35 L A 0.1641
36 W A 0.0000
37 T A 0.0152
38 A A -0.0209
39 G A -0.2276
40 G A -0.1716
41 V A 1.6883
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -0.0921
46 G A -0.7900
47 D A -1.8734
48 E A 0.0000
49 T A -0.0624
50 Q A -0.1353
51 C A 0.0000
52 Y A 0.2345
53 G A 0.0000
54 H A -0.7703
55 W A 0.0000
56 V A 0.3377
57 P A 0.0000
58 I A 0.9422
59 G A 0.4429
60 L A 0.8414
61 A A 0.2851
62 I A 0.4056
63 P A -0.4463
64 E A -2.0830
65 N A -1.9192
66 E A -2.0662
67 G A -0.5332
68 G A -0.5747
69 G A -0.5926
70 S A -0.6334
71 E A -1.9451
72 G A -0.8885
73 G A -0.6382
74 G A -0.5932
75 S A -0.6392
76 E A -1.9446
77 G A -0.8874
78 G A -0.6408
79 G A -0.5924
80 S A -0.6384
81 E A -1.9442
82 G A -0.8852
83 G A -0.6401
84 G A -0.5652
85 T A -0.4727
86 K A -1.7590
87 P A -0.6071
88 P A -0.6324
89 E A -1.8101
90 Y A -0.1048
91 G A -0.6864
92 D A -1.8911
93 T A -0.4390
94 P A -0.1898
95 I A 0.3953
96 P A -0.3782
97 G A 0.0000
98 T A -0.0394
99 T A 0.0111
100 W A 0.1963
101 I A 0.2149
102 N A -0.2153
103 P A 0.0000
104 L A 0.2613
105 D A -1.0613
106 G A -0.5897
107 T A -0.1142
108 Y A -0.0189
109 P A -0.0818
110 P A -0.1596
111 G A -0.5236
112 T A -0.4386
113 E A -2.0416
114 Q A -1.5281
115 N A 0.0000
116 P A -0.3011
117 A A -0.2702
118 N A -1.3060
119 P A -0.7054
120 N A -1.3416
121 P A -0.4250
122 S A 0.1329
123 L A 1.1485
124 E A -0.4655
125 E A -1.9033
126 S A -0.5887
127 Q A -0.3108
128 P A 0.0231
129 L A 0.5285
130 N A -0.0735
131 T A 0.0000
132 F A 0.0000
133 M A 0.3377
134 V A 0.0000
135 Q A 0.0000
136 G A -0.3423
137 N A -0.2701
138 R A -0.2654
139 F A 0.0000
140 L A 0.0000
141 N A -0.3366
142 R A -0.9783
143 Q A -1.3523
144 G A -0.3432
145 A A -0.0058
146 L A 0.0000
147 T A 0.0000
148 V A 0.0000
149 Y A 0.3221
150 T A 0.0083
151 G A -0.1525
152 S A 0.0232
153 F A 0.8278
154 T A -0.3591
155 Q A -1.1838
156 G A -0.4809
157 T A -0.2897
158 D A -1.8736
159 P A -0.4308
160 V A 1.5178
161 K A -0.8296
162 R A -1.9159
163 Y A -0.3195
164 Y A 0.2484
165 L A 0.6111
166 Y A 0.0000
167 T A -0.0362
168 P A 0.0000
169 T A 0.0000
170 S A -0.0126
171 S A 0.0000
172 R A -1.0913
173 A A -0.1667
174 M A 0.0000
175 Y A 0.0000
176 D A -0.5343
177 A A 0.0000
178 Y A 0.2856
179 W A 0.6617
180 N A -1.1646
181 G A -0.6425
182 K A -0.8511
183 F A 0.0000
184 R A -2.0842
185 D A -1.6524
186 C A 0.0000
187 A A 0.0000
188 F A 0.7287
189 H A -0.3743
190 S A -0.3863
191 G A -0.1502
192 F A 1.7811
193 N A -0.3895
194 E A -2.2214
195 D A -2.1303
196 P A -0.2957
197 F A 0.7311
198 V A 1.8673
199 C A 0.0000
200 E A -1.7835
201 Y A -0.1751
202 Q A -0.2219
203 G A -0.3122
204 Q A -1.2457
205 S A -0.4432
206 S A -0.4287
207 D A -1.8316
208 L A 0.0000
209 P A -0.1381
210 Q A -0.3683
211 P A -0.1692
212 P A 0.0000
213 A A -0.0117
214 N A -0.2023
215 A A 0.0196
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 -0.0379 4.1445 View CSV PDB
4.5 -0.0766 4.1445 View CSV PDB
5.0 -0.1266 4.1445 View CSV PDB
5.5 -0.18 4.1445 View CSV PDB
6.0 -0.2289 4.1445 View CSV PDB
6.5 -0.2672 4.1445 View CSV PDB
7.0 -0.2922 4.1445 View CSV PDB
7.5 -0.3066 4.1445 View CSV PDB
8.0 -0.3148 4.1445 View CSV PDB
8.5 -0.3192 4.1445 View CSV PDB
9.0 -0.3202 4.1445 View CSV PDB