Project name: 88db5e9cb6df4ce

Status: done

Started: 2026-01-29 07:34:36
Chain sequence(s) A: APLQLGNCSVAGWILGNPECELLISKESWSYIVETPNPENGTCYPGYFADYEELREQLSSVSSFERFEIFPKESSWPNHTVTGVSASCSHNGKSSFYRNLLWLTGKNGLYPNLSKSYVNNKEKEVLVLWGVHHPPNIGNQRALYHTENAYVSVVSSHYSRRFTPEIAKRPKVRDQEGRINYYWTLLEPGDTIIFEANGNLIAPWYAFALSR
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88db5e9cb6df4ce/tmp/folded.pdb                (00:05:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:03)
Show buried residues
Minimal score value
-3.7693
Maximal score value
1.2992
Average score
-0.8015
Total score value
-169.1251
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 0.0649
2 P A 0.3117
3 L A 0.0000
4 Q A -1.0751
5 L A 0.0000
6 G A -1.6460
7 N A -2.9119
8 C A 0.0000
9 S A 0.0000
10 V A 0.0000
11 A A 0.0000
12 G A 0.0000
13 W A 0.0000
14 I A 0.0000
15 L A 0.0000
16 G A 0.0000
17 N A 0.0000
18 P A 0.0000
19 E A -2.6312
20 C A 0.0000
21 E A -0.9897
22 L A 0.5453
23 L A 0.0000
24 I A -0.3487
25 S A -0.9411
26 K A -1.6763
27 E A -2.7763
28 S A -1.4295
29 W A 0.0000
30 S A 0.4778
31 Y A 1.2992
32 I A 0.9014
33 V A 0.6257
34 E A -0.6383
35 T A -1.3220
36 P A -1.2604
37 N A -2.2771
38 P A -2.3960
39 E A -2.9802
40 N A -2.1489
41 G A -1.0665
42 T A -0.1480
43 C A 0.0000
44 Y A 0.0000
45 P A 0.0000
46 G A 0.6400
47 Y A 1.1207
48 F A 0.2420
49 A A -0.7568
50 D A -2.7162
51 Y A -2.1648
52 E A -3.6647
53 E A -3.7693
54 L A 0.0000
55 R A -2.9653
56 E A -3.4844
57 Q A -2.2173
58 L A 0.0000
59 S A -1.1858
60 S A -1.1849
61 V A 0.0000
62 S A -0.9310
63 S A -1.7754
64 F A 0.0000
65 E A -2.5763
66 R A -1.7534
67 F A -0.8377
68 E A -0.9192
69 I A 0.0000
70 F A 0.0000
71 P A -1.1892
72 K A -1.6348
73 E A -2.2478
74 S A -1.5143
75 S A 0.0000
76 W A 0.0000
77 P A -1.4414
78 N A -1.7349
79 H A 0.0000
80 T A -0.8019
81 V A -0.3300
82 T A 0.3202
83 G A 0.7081
84 V A 1.2618
85 S A 0.0000
86 A A -0.6903
87 S A 0.0000
88 C A 0.0000
89 S A -1.3364
90 H A -2.0933
91 N A -2.4394
92 G A -2.0599
93 K A -2.3224
94 S A -0.9519
95 S A -0.3580
96 F A 0.0000
97 Y A 0.0000
98 R A -0.5988
99 N A 0.0000
100 L A 0.0000
101 L A 0.0000
102 W A 0.0000
103 L A 0.0000
104 T A -0.2953
105 G A -0.8390
106 K A -1.5807
107 N A -1.6660
108 G A -0.9058
109 L A 0.1453
110 Y A 0.0000
111 P A -0.8288
112 N A -1.5340
113 L A 0.0000
114 S A -0.9960
115 K A -0.6534
116 S A 0.1877
117 Y A 0.6873
118 V A 0.9272
119 N A 0.0000
120 N A -2.0478
121 K A -2.5090
122 E A -3.1811
123 K A -2.9554
124 E A -2.1902
125 V A 0.0000
126 L A 0.0000
127 V A 0.0000
128 L A 0.0000
129 W A 0.0000
130 G A 0.0000
131 V A 0.0000
132 H A 0.0000
133 H A 0.0000
134 P A 0.0000
135 P A -1.3169
136 N A -1.1107
137 I A -0.5171
138 G A -1.0069
139 N A -1.1792
140 Q A 0.0000
141 R A -2.4740
142 A A -1.0260
143 L A -0.4779
144 Y A 0.0000
145 H A -1.5319
146 T A -1.3956
147 E A -2.0749
148 N A -2.2426
149 A A 0.0000
150 Y A -0.9896
151 V A 0.0000
152 S A -1.3978
153 V A 0.0000
154 V A -0.2349
155 S A 0.0000
156 S A -0.7034
157 H A -1.0187
158 Y A -0.5276
159 S A -1.3402
160 R A -2.6613
161 R A -2.7854
162 F A 0.0000
163 T A -1.0267
164 P A -1.1137
165 E A -1.8022
166 I A -0.8132
167 A A -1.1988
168 K A -2.3635
169 R A -1.7821
170 P A -2.0239
171 K A -3.0496
172 V A -1.7013
173 R A -2.8462
174 D A -3.2311
175 Q A -2.3784
176 E A -2.5348
177 G A 0.0000
178 R A 0.0000
179 I A 0.0000
180 N A 0.3422
181 Y A 0.0000
182 Y A 0.1184
183 W A 0.0419
184 T A 0.0000
185 L A -0.4507
186 L A 0.0000
187 E A -2.7348
188 P A -2.4638
189 G A -1.6573
190 D A -1.0422
191 T A 0.1273
192 I A 0.0000
193 I A 0.5914
194 F A 0.0000
195 E A -1.2393
196 A A 0.0000
197 N A -1.2650
198 G A 0.0000
199 N A 0.0000
200 L A 0.0000
201 I A 0.0000
202 A A 0.0000
203 P A 0.0000
204 W A -0.1857
205 Y A -0.3164
206 A A 0.0000
207 F A 0.0000
208 A A 0.0000
209 L A 0.0000
210 S A -1.9408
211 R A -2.1456
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 -0.7352 1.7165 View CSV PDB
4.5 -0.8032 1.6812 View CSV PDB
5.0 -0.8926 1.6362 View CSV PDB
5.5 -0.9864 1.5869 View CSV PDB
6.0 -1.0666 1.5359 View CSV PDB
6.5 -1.1168 1.4845 View CSV PDB
7.0 -1.1318 1.433 View CSV PDB
7.5 -1.1215 1.3817 View CSV PDB
8.0 -1.099 1.3315 View CSV PDB
8.5 -1.0716 1.284 View CSV PDB
9.0 -1.0409 1.2475 View CSV PDB