Project name: 8088baa751ae33

Status: done

Started: 2026-02-23 18:44:47
Chain sequence(s) C: KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLTKGPSKLNDRADSRRSLWDQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVL
input PDB
Selected Chain(s) C
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 C 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8088baa751ae33/tmp/folded.pdb                 (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:03)
Show buried residues
Minimal score value
-3.9973
Maximal score value
1.8028
Average score
-1.2615
Total score value
-223.2772
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 K C -2.6556
2 K C -2.7826
3 V C 0.0000
4 V C -0.7131
5 L C -0.5111
6 G C 0.0000
7 K C -2.3196
8 K C -3.4397
9 G C -3.0210
10 D C -3.0963
11 T C -2.1204
12 V C -0.9606
13 E C -0.9765
14 L C 0.0000
15 T C -0.5749
16 C C 0.0000
17 T C -1.3439
18 A C 0.0000
19 S C -2.2495
20 Q C -2.7939
21 K C -3.8470
22 K C -3.9973
23 S C -2.8606
24 I C -2.2323
25 Q C -2.2104
26 F C 0.0000
27 H C -1.6412
28 W C 0.0000
29 K C -1.8019
30 N C -1.6336
31 S C -1.6981
32 N C -2.1008
33 Q C -2.0812
34 I C -1.4988
35 K C -2.2740
36 I C 0.0000
37 L C 0.0000
38 G C 0.0000
39 N C -0.8554
40 Q C -1.0312
41 G C -0.7830
42 S C -0.1883
43 F C 1.1775
44 L C 0.2384
45 T C -0.3855
46 K C -1.4747
47 G C -1.3749
48 P C -1.1832
49 S C -2.0336
50 K C -2.5695
51 L C 0.0000
52 N C -2.5449
53 D C -2.6593
54 R C 0.0000
55 A C 0.0000
56 D C -1.6121
57 S C -1.4180
58 R C -2.2104
59 R C -2.6051
60 S C -1.8985
61 L C -1.8818
62 W C 0.0000
63 D C -3.5846
64 Q C -3.5458
65 G C 0.0000
66 N C -2.1554
67 F C 0.0000
68 P C 0.0000
69 L C 0.0000
70 I C -0.8553
71 I C 0.0000
72 K C -2.5605
73 N C -3.0606
74 L C 0.0000
75 K C -3.1018
76 I C -2.1426
77 E C -2.6860
78 D C 0.0000
79 S C -1.2628
80 D C -1.3231
81 T C -1.3526
82 Y C 0.0000
83 I C 0.0000
84 C C 0.0000
85 E C -2.8268
86 V C 0.0000
87 E C -3.4377
88 D C -3.3398
89 Q C -3.1570
90 K C -3.5294
91 E C -2.6871
92 E C -2.8372
93 V C 0.0000
94 Q C -1.6791
95 L C 0.0000
96 L C 0.0000
97 V C 0.0000
98 F C 0.0000
99 G C 0.0000
100 L C 0.0000
101 T C -0.6598
102 A C -1.1881
103 N C -1.7527
104 S C -1.8340
105 D C -2.3914
106 T C -1.7307
107 H C -0.9378
108 L C 0.0000
109 L C 0.5719
110 Q C -0.7890
111 G C -1.3616
112 Q C -1.4288
113 S C -1.0844
114 L C 0.0000
115 T C -0.5347
116 L C 0.0000
117 T C -1.0784
118 L C 0.0000
119 E C -1.6065
120 S C -1.3334
121 P C 0.0000
122 P C -0.7804
123 G C -0.8013
124 S C -0.6573
125 S C -0.8889
126 P C -1.1791
127 S C -1.1390
128 V C 0.0000
129 Q C -1.6637
130 C C 0.0000
131 R C -3.0099
132 S C 0.0000
133 P C -2.1930
134 R C -2.8080
135 G C -2.4351
136 K C -2.9491
137 N C -2.4343
138 I C -1.3492
139 Q C -1.8800
140 G C -1.5122
141 G C -1.7622
142 K C -2.3792
143 T C -1.4573
144 L C 0.0000
145 S C -0.5552
146 V C -0.4969
147 S C -0.9824
148 Q C -1.8187
149 L C 0.0000
150 E C -0.4975
151 L C 1.1801
152 Q C -0.5667
153 D C 0.0000
154 S C -0.2025
155 G C -0.6950
156 T C -1.5598
157 W C 0.0000
158 T C -1.8882
159 C C 0.0000
160 T C -1.5858
161 V C 0.0000
162 L C -1.7506
163 Q C -1.9518
164 N C -2.7449
165 Q C -2.9595
166 K C -3.0148
167 K C -2.9639
168 V C -1.6888
169 E C -2.0946
170 F C 0.0000
171 K C -2.4896
172 I C -1.6114
173 D C -2.0317
174 I C 0.0000
175 V C 0.1634
176 V C 0.0000
177 L C 1.8028
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 -1.4059 3.0033 View CSV PDB
4.5 -1.4686 3.0033 View CSV PDB
5.0 -1.5396 3.0033 View CSV PDB
5.5 -1.6014 3.0033 View CSV PDB
6.0 -1.634 3.0033 View CSV PDB
6.5 -1.6247 3.0033 View CSV PDB
7.0 -1.5782 3.0033 View CSV PDB
7.5 -1.5096 3.0033 View CSV PDB
8.0 -1.4296 3.0033 View CSV PDB
8.5 -1.3412 3.0033 View CSV PDB
9.0 -1.2433 3.0033 View CSV PDB