Project name: 8088baa751ae33 [mutate: TW45C]

Status: done

Started: 2026-02-23 18:52:12
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
Mutated residues TW45C
Energy difference between WT (input) and mutated protein (by FoldX) -0.207714 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                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:59)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8b8e0665bd383e1/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)
Show buried residues
Minimal score value
-3.9991
Maximal score value
1.79
Average score
-1.2402
Total score value
-219.5114
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 -2.6130
2 K C -2.6916
3 V C -1.6770
4 V C -0.6340
5 L C -0.4810
6 G C 0.0000
7 K C -2.3273
8 K C -3.3903
9 G C -2.9754
10 D C -3.0392
11 T C -2.0769
12 V C -0.9498
13 E C -0.9740
14 L C 0.0000
15 T C -0.5724
16 C C 0.0000
17 T C -1.3610
18 A C 0.0000
19 S C -2.2470
20 Q C -2.7928
21 K C -3.8468
22 K C -3.9991
23 S C -2.8539
24 I C -2.2206
25 Q C -2.2216
26 F C 0.0000
27 H C -1.6235
28 W C 0.0000
29 K C -1.8671
30 N C -1.6447
31 S C -1.7063
32 N C -2.1043
33 Q C -2.0854
34 I C -1.4971
35 K C -2.1713
36 I C 0.0000
37 L C 0.0000
38 G C 0.0000
39 N C -0.5978
40 Q C -0.7661
41 G C -0.6919
42 S C -0.1525
43 F C 1.2275
44 L C 0.5675
45 W C 0.5006 mutated: TW45C
46 K C -1.0449
47 G C -1.1684
48 P C -1.1801
49 S C -2.0315
50 K C -2.5017
51 L C 0.0000
52 N C -2.4387
53 D C -2.6577
54 R C 0.0000
55 A C 0.0000
56 D C -1.5163
57 S C -1.3184
58 R C -2.1810
59 R C -2.5569
60 S C -1.8560
61 L C -1.8617
62 W C 0.0000
63 D C -3.5726
64 Q C -3.5395
65 G C 0.0000
66 N C -2.1459
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 -2.5125
73 N C -2.9845
74 L C 0.0000
75 K C -2.6172
76 I C -1.7717
77 E C -2.1021
78 D C 0.0000
79 S C -1.0312
80 D C -1.2399
81 T C -1.3368
82 Y C 0.0000
83 I C 0.0000
84 C C 0.0000
85 E C -3.0281
86 V C 0.0000
87 E C -3.4832
88 D C -3.3754
89 Q C -3.2070
90 K C -3.6021
91 E C -2.7172
92 E C -2.8388
93 V C 0.0000
94 Q C -1.6143
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 -0.6601
102 A C -1.1888
103 N C -1.7526
104 S C -1.8346
105 D C -2.3906
106 T C -1.7307
107 H C -0.9469
108 L C 0.0000
109 L C 0.5220
110 Q C -0.8265
111 G C -1.4087
112 Q C -1.4594
113 S C -1.1152
114 L C 0.0000
115 T C -0.5415
116 L C 0.0000
117 T C -1.0785
118 L C 0.0000
119 E C -1.5381
120 S C -1.2416
121 P C 0.0000
122 P C -0.7230
123 G C -0.8016
124 S C -0.6578
125 S C -0.8876
126 P C -1.1753
127 S C -1.1117
128 V C 0.0000
129 Q C -1.5661
130 C C 0.0000
131 R C -2.9799
132 S C 0.0000
133 P C -2.1707
134 R C -2.7591
135 G C -2.4272
136 K C -2.9556
137 N C -2.4459
138 I C -1.3452
139 Q C -1.8475
140 G C -1.4916
141 G C -1.7481
142 K C -2.3690
143 T C -1.4594
144 L C 0.0000
145 S C -0.5637
146 V C -0.5081
147 S C -0.9928
148 Q C -1.8405
149 L C 0.0000
150 E C -0.5194
151 L C 1.1616
152 Q C -0.5664
153 D C 0.0000
154 S C -0.2052
155 G C -0.6913
156 T C -1.5494
157 W C 0.0000
158 T C -1.8705
159 C C 0.0000
160 T C -1.5414
161 V C 0.0000
162 L C -1.7263
163 Q C -1.9345
164 N C -2.7194
165 Q C -2.9527
166 K C -3.0120
167 K C -2.9676
168 V C -1.6880
169 E C -2.0761
170 F C 0.0000
171 K C -2.4848
172 I C -1.6105
173 D C -2.0322
174 I C 0.0000
175 V C 0.1522
176 V C 0.0000
177 L C 1.7900
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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 -1.3621 3.2286 View CSV PDB
4.5 -1.4239 3.2286 View CSV PDB
5.0 -1.4939 3.2286 View CSV PDB
5.5 -1.5543 3.2286 View CSV PDB
6.0 -1.5854 3.2286 View CSV PDB
6.5 -1.5744 3.2286 View CSV PDB
7.0 -1.5263 3.2286 View CSV PDB
7.5 -1.4562 3.2286 View CSV PDB
8.0 -1.375 3.2286 View CSV PDB
8.5 -1.2856 3.2286 View CSV PDB
9.0 -1.1869 3.2286 View CSV PDB