Project name: 6213334c0b9e372 [mutate: TW45C] [mutate: DW63C]

Status: done

Started: 2026-02-23 19:09:02
Chain sequence(s) C: KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLWKGPSKLNDRADSRRSLWDQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVL
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
Mutated residues DW63C
Energy difference between WT (input) and mutated protein (by FoldX) 0.225021 kcal/mol
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/61d2258b0237ce1/tmp/folded.pdb                (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-3.6006
Maximal score value
1.7917
Average score
-1.1761
Total score value
-208.1776
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 -2.6174
2 K C -2.6978
3 V C -1.6860
4 V C -0.6414
5 L C -0.4927
6 G C 0.0000
7 K C -2.3269
8 K C -3.3397
9 G C -2.9601
10 D C -3.0215
11 T C -2.0670
12 V C -0.9497
13 E C -0.9770
14 L C 0.0000
15 T C -0.5721
16 C C 0.0000
17 T C -1.3601
18 A C 0.0000
19 S C -2.2468
20 Q C -2.7928
21 K C -3.3454
22 K C -2.9252
23 S C -1.5797
24 I C -1.7255
25 Q C -2.2223
26 F C 0.0000
27 H C -1.6289
28 W C 0.0000
29 K C -1.8672
30 N C -1.6444
31 S C -1.7084
32 N C -2.1051
33 Q C -2.0849
34 I C -1.4963
35 K C -2.1609
36 I C 0.0000
37 L C 0.0000
38 G C 0.0000
39 N C -0.5832
40 Q C -0.7664
41 G C -0.6874
42 S C -0.1389
43 F C 1.2485
44 L C 0.5813
45 W C 0.5054
46 K C -1.0427
47 G C -1.1657
48 P C -1.1794
49 S C -2.0315
50 K C -2.4681
51 L C 0.0000
52 N C -2.4439
53 D C -2.6595
54 R C 0.0000
55 A C 0.0000
56 D C -1.5120
57 S C -1.3099
58 R C -2.1670
59 R C -2.0618
60 S C -1.1880
61 L C -0.9425
62 W C 0.0000
63 W C -0.5917 mutated: DW63C
64 Q C -2.0818
65 G C 0.0000
66 N C -1.5846
67 F C 0.0000
68 P C 0.0000
69 L C 0.0000
70 I C -0.8579
71 I C 0.0000
72 K C -2.4972
73 N C -2.9735
74 L C 0.0000
75 K C -2.5348
76 I C -1.6411
77 E C -1.8303
78 D C 0.0000
79 S C -0.9369
80 D C -1.1906
81 T C -1.3393
82 Y C 0.0000
83 I C 0.0000
84 C C 0.0000
85 E C -3.0428
86 V C 0.0000
87 E C -3.4873
88 D C -3.3783
89 Q C -3.2067
90 K C -3.6006
91 E C -2.7052
92 E C -2.8386
93 V C 0.0000
94 Q C -1.6178
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 -0.6614
102 A C -1.1891
103 N C -1.7527
104 S C -1.8349
105 D C -2.3906
106 T C -1.7307
107 H C -0.9482
108 L C 0.0000
109 L C 0.5129
110 Q C -0.8361
111 G C -1.4251
112 Q C -1.4687
113 S C -1.1210
114 L C 0.0000
115 T C -0.5418
116 L C 0.0000
117 T C -1.0795
118 L C 0.0000
119 E C -1.5139
120 S C -1.2024
121 P C 0.0000
122 P C -0.6894
123 G C -0.8016
124 S C -0.6578
125 S C -0.8882
126 P C -1.1770
127 S C -1.1135
128 V C 0.0000
129 Q C -1.5658
130 C C 0.0000
131 R C -2.9740
132 S C 0.0000
133 P C -2.1585
134 R C -2.7401
135 G C -2.4201
136 K C -2.9536
137 N C -2.4514
138 I C -1.3552
139 Q C -1.8522
140 G C -1.4943
141 G C -1.7480
142 K C -2.3695
143 T C -1.4595
144 L C 0.0000
145 S C -0.5654
146 V C -0.5112
147 S C -0.9952
148 Q C -1.8465
149 L C 0.0000
150 E C -0.5167
151 L C 1.1682
152 Q C -0.5455
153 D C 0.0000
154 S C -0.1974
155 G C -0.6861
156 T C -1.5447
157 W C 0.0000
158 T C -1.8606
159 C C 0.0000
160 T C -1.5272
161 V C 0.0000
162 L C -1.7352
163 Q C -1.9467
164 N C -2.7328
165 Q C -2.9722
166 K C -3.0452
167 K C -2.9769
168 V C -1.6816
169 E C -2.0451
170 F C 0.0000
171 K C -2.4749
172 I C -1.6063
173 D C -2.0316
174 I C 0.0000
175 V C 0.1533
176 V C 0.0000
177 L C 1.7917
Download PDB file
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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 -1.2902 3.2754 View CSV PDB
4.5 -1.3445 3.2754 View CSV PDB
5.0 -1.406 3.2754 View CSV PDB
5.5 -1.4581 3.2754 View CSV PDB
6.0 -1.481 3.2754 View CSV PDB
6.5 -1.4616 3.2754 View CSV PDB
7.0 -1.4047 3.2754 View CSV PDB
7.5 -1.3259 3.2754 View CSV PDB
8.0 -1.2365 3.2754 View CSV PDB
8.5 -1.1397 3.2754 View CSV PDB
9.0 -1.0355 3.2754 View CSV PDB