Project name: a54851675cbd9db

Status: done

Started: 2026-03-14 16:06:52
Chain sequence(s) A: MESSAKMESGGAGQQPQPQPQQPFLPPAACFFATAAAAAAAAAAAAAQSAQQQQQQQQQQQQAPQLRPAADGQPSGGGHKSAPKQVKRQRSSSPELMRCKRRLNFSGFGYSLPQQQPAAVARRNERERNRVKLVNLGFATLREHVPNGAANKKMSKVETLRSAVEYIRALQQLLDEHDAVSAAFQAGVLSPTISPNYSNDLNSMAGSPVSSYSSDEGSYDPLSPEEQELLDFTNWF
input PDB
Selected Chain(s) A
Distance of aggregation 10 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 partially or entirely disordered. Average 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                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a54851675cbd9db/tmp/folded.pdb                (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:04)
Show buried residues
Minimal score value
-5.8856
Maximal score value
3.2443
Average score
-1.0077
Total score value
-237.8171
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 M A 0.1310
2 E A -1.4773
3 S A -1.2282
4 S A -1.1161
5 A A -0.8299
6 K A -1.6067
7 M A -0.7482
8 E A -1.8780
9 S A -1.2805
10 G A -1.1037
11 G A -0.9371
12 A A -0.9191
13 G A -1.5091
14 Q A -2.2535
15 Q A -2.3438
16 P A -1.9447
17 Q A -2.2048
18 P A -1.8073
19 Q A -2.2058
20 P A -1.9191
21 Q A -2.0654
22 Q A -1.4506
23 P A 0.1735
24 F A 2.0413
25 L A 2.1021
26 P A 0.8421
27 P A 0.3464
28 A A 0.5062
29 A A 1.1903
30 C A 2.2052
31 F A 3.2443
32 F A 3.1047
33 A A 1.6284
34 T A 0.8236
35 A A 0.4614
36 A A 0.3428
37 A A 0.1558
38 A A 0.1790
39 A A 0.2072
40 A A 0.2019
41 A A 0.2055
42 A A -0.0347
43 A A 0.0495
44 A A -0.1259
45 A A -0.4670
46 A A -0.3973
47 A A -0.8369
48 Q A -1.8949
49 S A -1.7810
50 A A -1.8729
51 Q A -2.8864
52 Q A -3.2431
53 Q A -3.4690
54 Q A -3.7624
55 Q A -3.8596
56 Q A -3.7716
57 Q A -3.9208
58 Q A -4.0977
59 Q A -3.8918
60 Q A -3.5857
61 Q A -3.3192
62 Q A -2.8150
63 A A -1.4720
64 P A -1.0431
65 Q A -1.1912
66 L A -0.0345
67 R A -1.5247
68 P A -1.0789
69 A A -0.6908
70 A A -1.1034
71 D A -2.2528
72 G A -1.9628
73 Q A -1.9816
74 P A -1.2199
75 S A -0.9136
76 G A -0.9523
77 G A -1.2168
78 G A -1.6976
79 H A -2.2096
80 K A -2.3824
81 S A -1.6311
82 A A -1.2482
83 P A -1.1807
84 K A -2.1663
85 Q A -1.9470
86 V A -0.8300
87 K A -2.8215
88 R A -3.3533
89 Q A -3.3074
90 R A -3.2890
91 S A -1.9045
92 S A -1.2362
93 S A -0.8103
94 P A -0.8336
95 E A -1.3278
96 L A 0.4860
97 M A 0.1712
98 R A -1.8632
99 C A -1.4083
100 K A -2.7461
101 R A -3.3487
102 R A -2.6144
103 L A -0.6084
104 N A -0.8366
105 F A 0.8471
106 S A 0.5070
107 G A 0.5313
108 F A 1.9249
109 G A 1.0594
110 Y A 1.7875
111 S A 0.6996
112 L A 0.4962
113 P A -0.9250
114 Q A -2.1088
115 Q A -2.2938
116 Q A -2.2530
117 P A -1.2819
118 A A -1.1412
119 A A -1.0866
120 V A -1.6823
121 A A -2.5540
122 R A -4.2217
123 R A -4.4555
124 N A -4.5356
125 E A -5.5452
126 R A -5.8856
127 E A -5.1243
128 R A -5.1082
129 N A -4.1942
130 R A -3.4527
131 V A -1.7547
132 K A -1.8898
133 L A 0.5840
134 V A 0.9362
135 N A 0.1865
136 L A 1.7170
137 G A 1.0114
138 F A 0.3668
139 A A -0.1546
140 T A -0.4963
141 L A -0.3228
142 R A -1.8465
143 E A -2.5380
144 H A -1.9931
145 V A 0.0000
146 P A -1.4888
147 N A -2.0723
148 G A 0.0000
149 A A -1.9560
150 A A -1.5071
151 N A -2.3227
152 K A -2.8431
153 K A -2.8869
154 M A -1.9389
155 S A -1.5281
156 K A -1.4534
157 V A -0.2076
158 E A -1.6831
159 T A 0.0000
160 L A 0.3418
161 R A -1.4129
162 S A -0.9056
163 A A 0.3055
164 V A 0.9392
165 E A -1.1392
166 Y A 0.0305
167 I A 0.9870
168 R A -1.2860
169 A A -0.6749
170 L A -0.2806
171 Q A -1.8714
172 Q A -2.4109
173 L A -1.1296
174 L A -1.1033
175 D A -3.1148
176 E A -3.0452
177 H A -2.4543
178 D A -2.5012
179 A A -1.2763
180 V A 0.2560
181 S A -0.5059
182 A A -0.0085
183 A A 1.2547
184 F A 1.9624
185 Q A 0.1597
186 A A 0.6560
187 G A 0.8487
188 V A 2.2977
189 L A 1.9923
190 S A 0.9976
191 P A 0.7868
192 T A 0.7409
193 I A 1.5208
194 S A 0.3939
195 P A -0.1561
196 N A -0.5775
197 Y A 0.2398
198 S A -0.8728
199 N A -1.7047
200 D A -1.9955
201 L A -0.2816
202 N A -0.7309
203 S A -0.0408
204 M A 0.5669
205 A A 0.0512
206 G A -0.1629
207 S A -0.1907
208 P A 0.3071
209 V A 1.5393
210 S A 0.7631
211 S A 0.7211
212 Y A 0.9759
213 S A -0.4563
214 S A -1.4257
215 D A -2.8643
216 E A -2.8983
217 G A -2.0014
218 S A -0.9924
219 Y A 0.0280
220 D A -1.2783
221 P A -0.8674
222 L A -1.1310
223 S A -1.6209
224 P A -2.0706
225 E A -2.8148
226 E A -2.2302
227 Q A -2.3650
228 E A -2.3581
229 L A -0.0298
230 L A 0.3279
231 D A -0.9660
232 F A 1.3258
233 T A 1.0115
234 N A 0.2911
235 W A 1.7873
236 F A 2.3615
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3026 7.5175 View CSV PDB
4.5 -0.378 7.5175 View CSV PDB
5.0 -0.4747 7.5175 View CSV PDB
5.5 -0.5729 7.5175 View CSV PDB
6.0 -0.6536 7.5175 View CSV PDB
6.5 -0.7048 7.5175 View CSV PDB
7.0 -0.7258 7.5175 View CSV PDB
7.5 -0.7253 7.5175 View CSV PDB
8.0 -0.713 7.5175 View CSV PDB
8.5 -0.6937 7.5175 View CSV PDB
9.0 -0.6668 7.5175 View CSV PDB