Project name: 50254b3583fbf18

Status: done

Started: 2026-01-28 15:57:28
Chain sequence(s) A: AETVESCLAKPHTEGSFTNVWKEGDSRYANYEGCLWMAGGVVVCTGDETQCYGHWVPIGMAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGTTWINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMVQGNRFANRQGALTVYTGSFTQGTDPVKPYYLYTPGSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50254b3583fbf18/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:07)
Show buried residues
Minimal score value
-2.2252
Maximal score value
1.8687
Average score
-0.3708
Total score value
-79.7235
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 -0.0933
2 E A -0.8275
3 T A 0.0779
4 V A 1.2027
5 E A -1.5543
6 S A -0.3940
7 C A 0.0000
8 L A 1.5582
9 A A 0.1846
10 K A -0.8856
11 P A -0.5892
12 H A -0.9906
13 T A -0.5291
14 E A -1.9278
15 G A -0.3862
16 S A 0.0000
17 F A 0.0000
18 T A 0.0000
19 N A -1.2730
20 V A 0.0000
21 W A 0.1968
22 K A -0.8444
23 E A -1.7398
24 G A -0.9182
25 D A -1.0269
26 S A -0.1977
27 R A 0.0000
28 Y A 0.2003
29 A A 0.0000
30 N A -0.2603
31 Y A -0.1272
32 E A -1.8027
33 G A -0.4911
34 C A 0.0000
35 L A 0.1197
36 W A 0.0000
37 M A 0.3420
38 A A 0.0402
39 G A -0.2222
40 G A -0.1697
41 V A 1.6881
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -0.1191
46 G A -0.7882
47 D A -1.9219
48 E A -0.6014
49 T A -0.1139
50 Q A -0.1332
51 C A 0.0000
52 Y A 0.2562
53 G A 0.0000
54 H A -0.9843
55 W A 0.0000
56 V A 0.3811
57 P A 0.0000
58 I A 0.7052
59 G A 0.1501
60 M A 0.3658
61 A A 0.2321
62 I A 0.6487
63 P A -0.4534
64 E A -2.0909
65 N A -1.9312
66 E A -2.1406
67 G A -0.8888
68 G A -0.6390
69 G A -0.5929
70 S A -0.6378
71 E A -1.9487
72 G A -0.9025
73 G A -0.6383
74 G A -0.5917
75 S A -0.6351
76 E A -1.9475
77 G A -0.8977
78 G A -0.6377
79 G A -0.5912
80 S A -0.6363
81 E A -1.9444
82 G A -0.8858
83 G A -0.6395
84 G A -0.5650
85 T A -0.4677
86 K A -1.7588
87 P A -0.6068
88 P A -0.6302
89 E A -1.8097
90 Y A -0.0987
91 G A -0.6841
92 D A -1.8901
93 T A -0.4383
94 P A -0.1886
95 I A 0.4218
96 P A -0.3792
97 G A 0.0000
98 T A -0.0394
99 T A 0.0067
100 W A 0.1742
101 I A 0.2322
102 N A -0.2643
103 P A 0.0000
104 L A 0.2578
105 D A -1.1237
106 G A -0.6023
107 T A -0.1142
108 Y A -0.0260
109 P A -0.1114
110 P A -0.1651
111 G A -0.5226
112 T A -0.4309
113 E A -2.0397
114 Q A -1.5267
115 N A 0.0000
116 P A -0.3013
117 A A -0.2692
118 N A -1.3068
119 P A -0.7080
120 N A -1.3434
121 P A -0.4373
122 S A 0.0624
123 L A 0.9100
124 E A -0.7468
125 E A -1.9495
126 S A -0.5868
127 Q A -0.3054
128 P A 0.0393
129 L A 0.6877
130 N A -0.0580
131 T A 0.0000
132 F A 0.0000
133 M A 0.3408
134 V A 0.0000
135 Q A 0.0000
136 G A -0.4496
137 N A 0.0000
138 R A -0.2548
139 F A 0.0000
140 A A 0.0000
141 N A -0.6095
142 R A -2.1102
143 Q A -1.5558
144 G A -0.3506
145 A A -0.0087
146 L A 0.0000
147 T A -0.0098
148 V A 0.0000
149 Y A 0.3293
150 T A 0.0066
151 G A -0.1889
152 S A 0.0519
153 F A 1.1802
154 T A -0.0810
155 Q A -1.2967
156 G A -0.5017
157 T A -0.4794
158 D A -1.8729
159 P A -0.4292
160 V A 1.5495
161 K A -0.2948
162 P A -0.2149
163 Y A 0.0024
164 Y A 0.3641
165 L A 0.5642
166 Y A 0.0000
167 T A -0.0369
168 P A 0.0000
169 G A 0.0000
170 S A -0.0135
171 S A 0.0000
172 R A -1.1562
173 A A -0.1758
174 M A 0.0000
175 Y A 0.0000
176 D A -0.5570
177 A A 0.0000
178 Y A 0.0000
179 W A 0.6429
180 N A -1.1427
181 G A -0.5340
182 K A -0.8820
183 F A 0.0000
184 R A -2.1047
185 D A -1.7778
186 C A 0.0000
187 A A 0.0000
188 F A 0.8777
189 H A -0.3194
190 S A -0.3807
191 G A -0.1490
192 F A 1.7756
193 N A -0.4157
194 E A -2.2252
195 D A -2.1297
196 P A -0.2949
197 F A 0.7353
198 V A 1.8687
199 C A 0.0000
200 E A -1.7864
201 Y A -0.1993
202 Q A -0.2846
203 G A -0.3244
204 Q A -1.2462
205 S A -0.4430
206 S A -0.4242
207 D A -1.8316
208 L A 0.0000
209 P A -0.1597
210 Q A -0.3830
211 P A -0.2253
212 P A 0.0000
213 A A 0.0029
214 N A -0.1880
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 -0.0045 4.1409 View CSV PDB
4.5 -0.0442 4.1409 View CSV PDB
5.0 -0.0949 4.1409 View CSV PDB
5.5 -0.1486 4.1409 View CSV PDB
6.0 -0.1977 4.1409 View CSV PDB
6.5 -0.2363 4.1409 View CSV PDB
7.0 -0.2619 4.1409 View CSV PDB
7.5 -0.2773 4.1409 View CSV PDB
8.0 -0.2866 4.1409 View CSV PDB
8.5 -0.2919 4.1409 View CSV PDB
9.0 -0.2933 4.1409 View CSV PDB