Project name: ca33e1753ceefb0

Status: done

Started: 2026-01-28 15:56:29
Chain sequence(s) A: AETVESCLAKPHTEGSFTNVWKEGDSYYANYEGCLWSGGGVVVCTGDETQCYGHWVPIGLAIPEGEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGTTWINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMVQGNRFRNRQGALTVYTGEFTQGTDPVKHYYLYTPASSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
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                                          (00:02:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca33e1753ceefb0/tmp/folded.pdb                (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)
Show buried residues
Minimal score value
-2.2216
Maximal score value
1.8682
Average score
-0.3942
Total score value
-84.7629
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 -0.1220
2 E A -0.9825
3 T A -0.0062
4 V A 0.8765
5 E A -1.6123
6 S A -0.3948
7 C A 0.0000
8 L A 1.5582
9 A A 0.1862
10 K A -0.8770
11 P A -0.5897
12 H A -0.9839
13 T A -0.5331
14 E A -1.9258
15 G A -0.3941
16 S A 0.0000
17 F A 0.0000
18 T A 0.0000
19 N A -1.2419
20 V A -0.0142
21 W A 0.0176
22 K A -1.8176
23 E A -2.1872
24 G A -0.9548
25 D A -0.9387
26 S A -0.1801
27 Y A 0.0000
28 Y A 0.2249
29 A A 0.0000
30 N A -0.2174
31 Y A -0.1066
32 E A -1.8097
33 G A -0.5417
34 C A 0.0000
35 L A 0.1603
36 W A 0.0000
37 S A -0.0022
38 G A 0.0000
39 G A -0.3369
40 G A 0.0986
41 V A 1.2958
42 V A 0.0000
43 V A 0.2109
44 C A 0.0000
45 T A -0.0986
46 G A -0.7882
47 D A -1.9275
48 E A -0.6325
49 T A -0.1191
50 Q A -0.1332
51 C A 0.0000
52 Y A 0.3164
53 G A 0.0000
54 H A -0.9523
55 W A 0.0000
56 V A 0.4374
57 P A 0.0000
58 I A 1.0463
59 G A 0.4179
60 L A 0.8366
61 A A 0.2871
62 I A 0.4118
63 P A -0.5052
64 E A -1.9504
65 G A -1.1192
66 E A -1.9870
67 G A -0.8781
68 G A -0.6369
69 G A -0.5925
70 S A -0.6316
71 E A -1.9441
72 G A -0.8851
73 G A -0.6374
74 G A -0.5930
75 S A -0.6377
76 E A -1.9458
77 G A -0.8929
78 G A -0.6397
79 G A -0.5915
80 S A -0.6405
81 E A -1.9446
82 G A -0.8853
83 G A -0.6393
84 G A -0.5647
85 T A -0.4693
86 K A -1.7590
87 P A -0.6077
88 P A -0.6314
89 E A -1.8077
90 Y A -0.0819
91 G A -0.6513
92 D A -1.8852
93 T A -0.4386
94 P A -0.1964
95 I A 0.4062
96 P A -0.3956
97 G A -0.1020
98 T A -0.0566
99 T A 0.0510
100 W A 0.1983
101 I A 0.0000
102 N A -0.1427
103 P A 0.0000
104 L A 0.3261
105 D A -0.4184
106 G A -0.4691
107 T A -0.1142
108 Y A -0.0478
109 P A -0.1137
110 P A -0.1634
111 G A -0.5215
112 T A -0.4339
113 E A -2.0396
114 Q A -1.5266
115 N A 0.0000
116 P A -0.3009
117 A A -0.2696
118 N A -1.3044
119 P A -0.6961
120 N A -1.3432
121 P A -0.4439
122 S A 0.1497
123 L A 1.3025
124 E A -0.3817
125 E A -1.8954
126 S A -0.5853
127 Q A -0.2847
128 P A 0.0484
129 L A 0.6032
130 N A -0.0687
131 T A 0.0000
132 F A 0.0000
133 M A 0.3339
134 V A 0.0000
135 Q A 0.0000
136 G A -0.5258
137 N A -0.4618
138 R A -0.2985
139 F A 0.0000
140 R A 0.0000
141 N A -0.5526
142 R A -2.1005
143 Q A -1.5568
144 G A -0.3514
145 A A -0.0068
146 L A 0.0000
147 T A -0.0083
148 V A 0.0000
149 Y A 0.2885
150 T A -0.0048
151 G A -0.4722
152 E A -1.6587
153 F A 0.5040
154 T A -0.2439
155 Q A -1.2530
156 G A -0.5554
157 T A -0.3291
158 D A -1.8738
159 P A -0.5221
160 V A 0.9824
161 K A -0.9979
162 H A -1.1640
163 Y A -0.1837
164 Y A 0.1011
165 L A 0.6488
166 Y A 0.0000
167 T A -0.0392
168 P A 0.0000
169 A A 0.0000
170 S A -0.0218
171 S A 0.0000
172 R A -1.2698
173 A A -0.2188
174 M A 0.0000
175 Y A 0.0000
176 D A -0.5205
177 A A 0.0000
178 Y A 0.2826
179 W A 0.6574
180 N A -1.1646
181 G A -0.6463
182 K A -0.9107
183 F A 0.0000
184 R A -2.1004
185 D A -1.7437
186 C A 0.0000
187 A A 0.0000
188 F A 0.7823
189 H A -0.3628
190 S A -0.3854
191 G A -0.1504
192 F A 1.7802
193 N A -0.3898
194 E A -2.2216
195 D A -2.1302
196 P A -0.2926
197 F A 0.7383
198 V A 1.8682
199 C A 0.0000
200 E A -1.7716
201 Y A -0.1530
202 Q A -0.4529
203 G A -0.3887
204 Q A -1.2519
205 S A -0.4392
206 S A -0.3947
207 D A -1.8264
208 L A 0.0000
209 P A -0.1995
210 Q A -0.4053
211 P A -0.2531
212 P A 0.0000
213 A A 0.0125
214 N A -0.1936
215 A A 0.0204
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 -0.0487 4.1439 View CSV PDB
4.5 -0.0888 4.1439 View CSV PDB
5.0 -0.1396 4.1439 View CSV PDB
5.5 -0.1928 4.1439 View CSV PDB
6.0 -0.2405 4.1439 View CSV PDB
6.5 -0.2773 4.1439 View CSV PDB
7.0 -0.3007 4.1439 View CSV PDB
7.5 -0.3133 4.1439 View CSV PDB
8.0 -0.3194 4.1439 View CSV PDB
8.5 -0.3212 4.1439 View CSV PDB
9.0 -0.3192 4.1439 View CSV PDB