Project name: 23fdb572a049952

Status: done

Started: 2026-04-07 19:53:58
Chain sequence(s) A: MSSIGMDIRDFFAQSAGRWFSQRTSHHLAFKQSESGKSQLTIELLSVDDPAVIALCQQCDTDPARAVCGARVSWDSTMECDNEKHEGSTVLVPIMDQGSRMEGKLLHELGYAEKSPLAGRFSMGRDGALTLITEYETIYIEERFWFASPNLRLRASILKRFGGFSMASFCSEIRLGVTQPANS
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]                                                (00:00:14)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:14)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:14)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:14)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:15)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23fdb572a049952/tmp/folded.pdb                (00:03:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:35)
Show buried residues
Minimal score value
-4.3798
Maximal score value
1.6847
Average score
-0.9021
Total score value
-165.0814
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 1.2099
2 S A 0.7685
3 S A 0.8926
4 I A 1.6533
5 G A -0.4327
6 M A -1.2417
7 D A -1.7946
8 I A 0.0000
9 R A -2.5694
10 D A -2.7913
11 F A 0.0000
12 F A 0.0000
13 A A -1.2350
14 Q A -1.0279
15 S A 0.0000
16 A A -0.9502
17 G A -1.3118
18 R A -1.8753
19 W A 0.0000
20 F A -0.0788
21 S A 0.0000
22 Q A -1.0562
23 R A -1.2139
24 T A -0.7730
25 S A 0.0000
26 H A -1.0219
27 H A -0.4226
28 L A 0.3758
29 A A 0.6671
30 F A 0.7258
31 K A -1.3715
32 Q A -1.7794
33 S A -1.5840
34 E A -1.8246
35 S A -1.3740
36 G A 0.0000
37 K A -1.7146
38 S A -1.7420
39 Q A -1.6702
40 L A 0.0000
41 T A -1.3785
42 I A 0.0000
43 E A -1.1473
44 L A 0.0873
45 L A -0.0896
46 S A -0.4185
47 V A -0.5082
48 D A -1.7058
49 D A -1.0174
50 P A -0.6045
51 A A -0.5326
52 V A 0.0000
53 I A -0.6577
54 A A -0.8414
55 L A 0.0000
56 C A 0.0000
57 Q A -2.6479
58 Q A -2.4014
59 C A -2.1567
60 D A -2.9639
61 T A -2.5101
62 D A -2.8529
63 P A -1.8888
64 A A -1.3829
65 R A -2.3671
66 A A 0.0000
67 V A -0.3554
68 C A 0.0000
69 G A 0.0000
70 A A 0.0000
71 R A -0.8444
72 V A -0.4673
73 S A -1.1446
74 W A -1.3919
75 D A -2.7236
76 S A -2.9103
77 T A -2.9653
78 M A -2.5762
79 E A -2.6472
80 C A -1.5367
81 D A -3.3284
82 N A -3.6407
83 E A -4.3798
84 K A -4.3427
85 H A -3.7501
86 E A -3.4703
87 G A -1.5761
88 S A -0.9932
89 T A 0.0000
90 V A -0.5028
91 L A -0.1174
92 V A 0.0000
93 P A 0.0000
94 I A 0.0000
95 M A -2.7348
96 D A -3.8107
97 Q A -2.9086
98 G A -2.0771
99 S A -2.4197
100 R A -2.7299
101 M A -2.1861
102 E A -3.0764
103 G A 0.0000
104 K A -2.8300
105 L A 0.0000
106 L A 0.0000
107 H A -0.9562
108 E A -1.8518
109 L A -0.9313
110 G A -0.6284
111 Y A 0.3719
112 A A -0.4718
113 E A -1.9939
114 K A -2.3275
115 S A -1.7863
116 P A -1.3866
117 L A -1.0364
118 A A -1.0848
119 G A -1.7087
120 R A -3.0822
121 F A 0.0000
122 S A -1.6658
123 M A 0.0000
124 G A -1.7735
125 R A -2.5894
126 D A -2.6859
127 G A 0.0000
128 A A 0.0000
129 L A 0.0000
130 T A -1.0166
131 L A 0.0000
132 I A -1.2853
133 T A -1.2728
134 E A -2.0510
135 Y A -1.2975
136 E A -1.7928
137 T A -0.7426
138 I A -0.5640
139 Y A -0.3320
140 I A -0.0918
141 E A -1.0882
142 E A -0.8306
143 R A -0.9501
144 F A 0.0000
145 W A -0.0308
146 F A 0.1401
147 A A 0.2441
148 S A 0.0663
149 P A -0.2755
150 N A 0.0274
151 L A 0.5465
152 R A 0.0000
153 L A 0.4018
154 R A -0.2497
155 A A -0.1344
156 S A -0.0407
157 I A 0.5903
158 L A 0.2546
159 K A 0.2354
160 R A 0.0692
161 F A 1.1806
162 G A 0.4174
163 G A 0.6789
164 F A 1.6847
165 S A 1.0743
166 M A 0.3979
167 A A 0.5298
168 S A 0.1287
169 F A 0.6388
170 C A 0.0000
171 S A 0.1419
172 E A 0.0000
173 I A 0.6488
174 R A -0.0742
175 L A -0.0263
176 G A -0.3417
177 V A 0.1571
178 T A -0.3147
179 Q A -1.3146
180 P A -1.1347
181 A A -1.0343
182 N A -1.6170
183 S A -0.8563
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 -0.5292 3.8526 View CSV PDB
4.5 -0.621 3.8536 View CSV PDB
5.0 -0.74 3.8564 View CSV PDB
5.5 -0.8671 3.8643 View CSV PDB
6.0 -0.9831 3.8824 View CSV PDB
6.5 -1.0734 3.9145 View CSV PDB
7.0 -1.1326 3.958 View CSV PDB
7.5 -1.1666 4.0068 View CSV PDB
8.0 -1.1847 4.0572 View CSV PDB
8.5 -1.1909 4.1081 View CSV PDB
9.0 -1.1839 4.1588 View CSV PDB