Project name: 6213334c0b9e372 [mutate: TW45C] [mutate: DW63C] [mutate: KL35C]

Status: done

Started: 2026-02-23 19:14:37
Chain sequence(s) C: KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLWKGPSKLNDRADSRRSLWWQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVL
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 KL35C
Energy difference between WT (input) and mutated protein (by FoldX) -0.517273 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:28)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/16241f29f53079d/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-3.5766
Maximal score value
1.7918
Average score
-1.1212
Total score value
-198.4597
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 -2.6156
2 K C -2.6915
3 V C -1.6867
4 V C -0.6459
5 L C -0.5004
6 G C 0.0000
7 K C -2.3444
8 K C -3.3502
9 G C -2.9627
10 D C -3.0208
11 T C -2.1081
12 V C -1.0168
13 E C -1.0732
14 L C 0.0000
15 T C -0.5974
16 C C 0.0000
17 T C -1.3534
18 A C 0.0000
19 S C -2.2470
20 Q C -2.7923
21 K C -3.3439
22 K C -2.9233
23 S C -1.5729
24 I C -1.7237
25 Q C -2.2154
26 F C 0.0000
27 H C -1.1662
28 W C 0.0000
29 K C -1.0141
30 N C -1.1485
31 S C -1.4720
32 N C -1.8086
33 Q C -1.5266
34 I C -0.4441
35 L C -0.0266 mutated: KL35C
36 I C 0.0000
37 L C 0.0000
38 G C 0.0000
39 N C -0.5746
40 Q C -0.7756
41 G C -0.6906
42 S C -0.1289
43 F C 1.2679
44 L C 0.5827
45 W C 0.7363
46 K C -0.6097
47 G C -0.3289
48 P C -0.6675
49 S C -1.5000
50 K C -2.2556
51 L C 0.0000
52 N C -2.2256
53 D C -2.6654
54 R C 0.0000
55 A C 0.0000
56 D C -1.5826
57 S C -1.3612
58 R C -2.1748
59 R C -2.0249
60 S C -1.1727
61 L C -0.9347
62 W C 0.0000
63 W C -0.5873
64 Q C -2.0789
65 G C 0.0000
66 N C -1.5726
67 F C 0.0000
68 P C 0.0000
69 L C 0.0000
70 I C 0.0000
71 I C 0.0000
72 K C -2.5392
73 N C -2.9899
74 L C 0.0000
75 K C -2.5235
76 I C -1.6278
77 E C -1.8009
78 D C 0.0000
79 S C -0.9253
80 D C -1.1853
81 T C -1.3331
82 Y C 0.0000
83 I C 0.0000
84 C C 0.0000
85 E C -3.0231
86 V C 0.0000
87 E C -3.4847
88 D C -3.3812
89 Q C -3.2005
90 K C -3.5766
91 E C -2.6655
92 E C -2.8080
93 V C 0.0000
94 Q C -1.6154
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 -0.6621
102 A C -1.1890
103 N C -1.7526
104 S C -1.8352
105 D C -2.3906
106 T C -1.7307
107 H C -0.9482
108 L C 0.0000
109 L C 0.5100
110 Q C -0.8416
111 G C -1.4363
112 Q C -1.4751
113 S C -1.1259
114 L C 0.0000
115 T C -0.5419
116 L C 0.0000
117 T C -1.0802
118 L C 0.0000
119 E C -1.5171
120 S C -1.1999
121 P C 0.0000
122 P C -0.6856
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 -1.5686
130 C C 0.0000
131 R C -2.9809
132 S C 0.0000
133 P C -2.1594
134 R C -2.7415
135 G C -2.4240
136 K C -2.9612
137 N C -2.4671
138 I C -1.3691
139 Q C -1.8589
140 G C -1.4975
141 G C -1.7478
142 K C -2.3699
143 T C -1.4592
144 L C 0.0000
145 S C -0.5669
146 V C -0.5141
147 S C -0.9974
148 Q C -1.8512
149 L C 0.0000
150 E C -0.5196
151 L C 1.1669
152 Q C -0.5453
153 D C 0.0000
154 S C -0.1967
155 G C -0.6846
156 T C -1.5432
157 W C 0.0000
158 T C -1.8562
159 C C 0.0000
160 T C -1.5164
161 V C 0.0000
162 L C -1.7352
163 Q C -1.9508
164 N C -2.7375
165 Q C -2.9796
166 K C -3.0584
167 K C -2.9775
168 V C -1.6755
169 E C -2.0216
170 F C 0.0000
171 K C -2.4681
172 I C -1.6028
173 D C -2.0308
174 I C 0.0000
175 V C 0.1537
176 V C 0.0000
177 L C 1.7918
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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 -1.2015 3.3307 View CSV PDB
4.5 -1.2548 3.3307 View CSV PDB
5.0 -1.3159 3.3307 View CSV PDB
5.5 -1.3691 3.3307 View CSV PDB
6.0 -1.3957 3.3307 View CSV PDB
6.5 -1.3831 3.3307 View CSV PDB
7.0 -1.3346 3.3307 View CSV PDB
7.5 -1.2648 3.3307 View CSV PDB
8.0 -1.1844 3.3307 View CSV PDB
8.5 -1.0968 3.3307 View CSV PDB
9.0 -1.0016 3.3307 View CSV PDB