Project name: ad5add9aa60afd3

Status: done

Started: 2026-07-18 22:51:09
Chain sequence(s) A: SYNHLQGDVRWRKLFSFTKYFLKIEKNGKVSGTKKENCPYSILEITSVEIGVVAVKAINSNYYLAMNKKGKLYGSKEFNNDCKLKERIEENGYNTYASFNWQHNGRQMYVALNGKGAPRRGQKTRRKNTSAHFLPMVVH
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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad5add9aa60afd3/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:56)
Show buried residues
Minimal score value
-4.0138
Maximal score value
1.7561
Average score
-1.0141
Total score value
-140.9658
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
69 S A -0.2841
70 Y A -0.3374
71 N A -1.4812
72 H A -1.5211
73 L A -1.1188
74 Q A -1.9942
75 G A -2.0428
76 D A -2.2844
77 V A -0.8575
78 R A -0.1951
79 W A 0.5480
80 R A 0.5896
81 K A 0.2816
82 L A 0.0000
83 F A -0.1130
84 S A 0.0000
85 F A 0.3534
86 T A -0.8614
87 K A -1.8348
88 Y A -1.8274
89 F A 0.0000
90 L A 0.0000
91 K A -0.7230
92 I A 0.0000
93 E A -2.4600
94 K A -3.0281
95 N A -2.7062
96 G A -2.3307
97 K A -2.2328
98 V A 0.0000
99 S A -0.7925
100 G A -1.2322
101 T A -2.2834
102 K A -3.4408
103 K A -3.8336
104 E A -3.6901
105 N A -2.9340
106 C A 0.0000
107 P A -1.0520
108 Y A -0.7752
109 S A 0.0000
110 I A 0.0647
111 L A 0.0000
112 E A 0.0000
113 I A 0.0000
114 T A 0.0000
115 S A -0.9011
116 V A -0.8391
117 E A -1.1512
118 I A 1.1048
119 G A 0.3983
120 V A 0.0000
121 V A 0.0000
122 A A 0.0000
123 V A 0.0000
124 K A 0.0000
125 A A 0.0000
126 I A 0.0000
127 N A -1.0596
128 S A 0.0000
129 N A -1.5191
130 Y A -1.6104
131 Y A 0.0000
132 L A 0.0000
133 A A 0.0000
134 M A 0.0000
135 N A -2.4690
136 K A -3.3610
137 K A -3.5919
138 G A 0.0000
139 K A -3.1069
140 L A 0.0000
141 Y A -0.7514
142 G A -1.6569
143 S A 0.0000
144 K A -2.5392
145 E A -2.4650
146 F A -1.2521
147 N A -1.5496
148 N A -1.5211
149 D A -1.2497
150 C A 0.0000
151 K A -0.9012
152 L A 0.0000
153 K A -0.4789
154 E A 0.0000
155 R A -0.5501
156 I A 0.6698
157 E A -0.9500
158 E A -2.3825
159 N A -2.1719
160 G A -1.1400
161 Y A 0.0000
162 N A 0.0000
163 T A 0.0000
164 Y A 0.0000
165 A A 0.0000
166 S A 0.0000
167 F A -0.2583
168 N A -1.0557
169 W A -2.0089
170 Q A -3.2459
171 H A -3.6409
172 N A -2.9011
173 G A -2.6567
174 R A -3.8818
175 Q A -2.9917
176 M A 0.0000
177 Y A 0.0000
178 V A 0.0000
179 A A 0.0000
180 L A 0.0000
181 N A -1.3584
182 G A -1.6179
183 K A -2.2184
184 G A 0.0000
185 A A -0.9751
186 P A -1.3313
187 R A -2.0492
188 R A -3.0672
189 G A 0.0000
190 Q A -4.0138
191 K A -3.0513
192 T A -3.2200
193 R A -3.7988
194 R A -3.0119
195 K A -2.8660
196 N A -2.0417
197 T A -1.0441
198 S A 0.0000
199 A A 0.0000
200 H A 0.0000
201 F A 0.0000
202 L A 0.7493
203 P A 0.7302
204 M A 1.2216
205 V A 1.7561
206 V A 0.6727
207 H A -0.3631
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 -1.3113 2.4189 View CSV PDB
4.5 -1.3398 2.2803 View CSV PDB
5.0 -1.3737 2.0873 View CSV PDB
5.5 -1.3965 1.8741 View CSV PDB
6.0 -1.3872 1.6759 View CSV PDB
6.5 -1.3326 1.5277 View CSV PDB
7.0 -1.2408 1.449 View CSV PDB
7.5 -1.1301 1.5899 View CSV PDB
8.0 -1.0127 1.7679 View CSV PDB
8.5 -0.8933 1.9472 View CSV PDB
9.0 -0.7735 2.125 View CSV PDB