Project name: 3daa7a3e300a715 [mutate: QW25C, TW45C, DW63C]

Status: done

Started: 2026-01-09 05:48:33
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,DW63C,QW25C
Energy difference between WT (input) and mutated protein (by FoldX) 0.293812 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                                       (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3daa7a3e300a715/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-3.3237
Maximal score value
1.8336
Average score
-1.0929
Total score value
-193.444
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 -2.6115
2 K C -2.6734
3 V C -1.6266
4 V C -0.5783
5 L C -0.4319
6 G C 0.0000
7 K C -2.2691
8 K C -3.1874
9 G C -2.8746
10 D C -3.0533
11 T C -2.1815
12 V C -1.0128
13 E C -1.0116
14 L C 0.0000
15 T C -0.5885
16 C C 0.0000
17 T C -1.2568
18 A C 0.0000
19 S C -2.1675
20 Q C -2.7839
21 K C -3.3237
22 K C -2.6685
23 S C -1.0666
24 I C -0.4907
25 W C 0.2464 mutated: QW25C
26 F C 0.0000
27 H C -0.6972
28 W C 0.0000
29 K C -1.5991
30 N C 0.0000
31 S C -1.5274
32 N C -1.9925
33 Q C -1.9277
34 I C -1.2972
35 K C -1.8909
36 I C 0.0000
37 L C 0.0000
38 G C 0.0000
39 N C 0.3502
40 Q C 0.0982
41 G C -0.0175
42 S C 0.3054
43 F C 1.5613
44 L C 0.8292
45 W C 0.9254 mutated: TW45C
46 K C -0.7429
47 G C -0.9599
48 P C -1.0840
49 S C 0.0000
50 K C -2.4626
51 L C 0.0000
52 N C -2.4169
53 D C -2.7584
54 R C -2.2938
55 A C 0.0000
56 D C -1.5601
57 S C -1.2611
58 R C -2.0934
59 R C -1.9041
60 S C -1.1151
61 L C -0.8946
62 W C 0.0000
63 W C -0.5544 mutated: DW63C
64 Q C -2.0562
65 G C 0.0000
66 N C -1.5462
67 F C 0.0000
68 P C 0.0000
69 L C 0.0000
70 I C -0.9487
71 I C 0.0000
72 K C -2.7760
73 N C -3.0709
74 L C 0.0000
75 K C -2.5325
76 I C -1.6184
77 E C -1.8587
78 D C 0.0000
79 S C -0.9029
80 D C -1.0652
81 T C -1.2165
82 Y C 0.0000
83 I C -1.6999
84 C C 0.0000
85 E C -2.0231
86 V C 0.0000
87 E C -2.4836
88 D C -3.0621
89 Q C -2.9121
90 K C -3.3051
91 E C -2.5866
92 E C -2.7826
93 V C 0.0000
94 Q C -1.5196
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 -0.6786
102 A C -1.1887
103 N C -1.7524
104 S C -1.8338
105 D C -2.3906
106 T C -1.7307
107 H C -0.8966
108 L C 0.0000
109 L C 0.7589
110 Q C -0.6988
111 G C -1.3172
112 Q C -1.3761
113 S C -1.0725
114 L C 0.0000
115 T C -0.5383
116 L C 0.0000
117 T C -1.1040
118 L C 0.0000
119 E C -1.5889
120 S C -1.2367
121 P C 0.0000
122 P C -0.6903
123 G C -0.7900
124 S C -0.6572
125 S C -0.8911
126 P C -1.1847
127 S C -1.1372
128 V C 0.0000
129 Q C -1.6372
130 C C 0.0000
131 R C -2.9945
132 S C 0.0000
133 P C -2.2640
134 R C -2.9415
135 G C -2.4943
136 K C -2.9762
137 N C -2.4163
138 I C -1.3336
139 Q C -1.8612
140 G C -1.5028
141 G C -1.7570
142 K C -2.3931
143 T C -1.4698
144 L C 0.0000
145 S C -0.5608
146 V C -0.5003
147 S C -0.9854
148 Q C -1.8035
149 L C 0.0000
150 E C -0.4940
151 L C 1.1678
152 Q C -0.6875
153 D C 0.0000
154 S C -0.2282
155 G C -0.7276
156 T C -1.5675
157 W C 0.0000
158 T C -1.9012
159 C C 0.0000
160 T C -1.6288
161 V C 0.0000
162 L C -1.7306
163 Q C -1.8816
164 N C -2.6453
165 Q C -2.8396
166 K C -2.8054
167 K C -2.9075
168 V C -1.7235
169 E C -2.2348
170 F C 0.0000
171 K C -2.5204
172 I C -1.6266
173 D C -2.0317
174 I C 0.0000
175 V C 0.1832
176 V C 0.0000
177 L C 1.8336
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 -1.1549 3.9125 View CSV PDB
4.5 -1.2095 3.9125 View CSV PDB
5.0 -1.2717 3.9125 View CSV PDB
5.5 -1.3255 3.9125 View CSV PDB
6.0 -1.3514 3.9125 View CSV PDB
6.5 -1.3363 3.9125 View CSV PDB
7.0 -1.284 3.9125 View CSV PDB
7.5 -1.2099 3.9125 View CSV PDB
8.0 -1.125 3.9125 View CSV PDB
8.5 -1.0328 3.9125 View CSV PDB
9.0 -0.9328 3.9285 View CSV PDB