Project name: 516e5f14379f4e4

Status: done

Started: 2026-02-24 09:48:17
Chain sequence(s) C: TKSKMLSNIVIQEVKFAIEDYCAILSFASDSYEVPEQYFIITRSTTERSGGIPEGDIYLESNLFLDFNPYGLSGYLLSEPNCVDLLIEPNNYVRLRLIEKIDILEVENHLKFLFDN
B: RPPHKATVTVTDKNGVVKHKSNLVSGNMTEAEKKLGFPNNSLATHTENRATRLIDLNQGDTMLIEGQYRPCPRCKGAMRVKAEESGAKVIYTWPEDGDLKKREWEGTP
input PDB
Selected Chain(s) C,B
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]                                                (00:00:02)
[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 all 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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/516e5f14379f4e4/tmp/folded.pdb                (00:04:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:43)
Show buried residues
Minimal score value
-3.769
Maximal score value
1.6904
Average score
-0.8929
Total score value
-200.007
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
24 R B -1.9253
25 P B -1.3837
26 P B -1.1498
27 H B -1.0829
28 K B -1.7321
29 A B 0.0000
30 T B -1.3853
31 V B 0.0000
32 T B -0.8221
33 V B 0.0000
34 T B -0.2485
35 D B -1.5406
36 K B -2.5907
37 N B -1.7193
38 G B -0.5575
39 V B 1.2377
40 V B 1.0041
41 K B -0.6113
42 H B -0.7809
43 K B -1.9755
44 S B -1.4309
45 N B -1.8085
46 L B -0.6808
47 V B -0.4019
48 S B 0.0000
49 G B -0.6930
50 N B -1.3272
51 M B -1.0661
52 T B -1.5620
53 E B -2.5097
54 A B -1.3784
55 E B 0.0000
56 K B -2.0774
57 K B -2.2101
58 L B -0.5554
59 G B -0.4897
60 F B -0.2335
61 P B 0.0000
62 N B -0.5779
63 N B 0.0000
64 S B 0.0000
65 L B 0.0000
66 A B 0.0000
67 T B -0.3641
68 H B -0.2477
69 T B 0.0000
70 E B 0.0000
71 N B 0.0000
72 R B -0.1496
73 A B 0.0000
74 T B 0.0000
75 R B -0.8392
76 L B 0.1318
77 I B -0.6124
78 D B -1.8664
79 L B 0.0000
80 N B -2.7615
81 Q B -2.6189
82 G B -2.4251
83 D B 0.0000
84 T B -1.1932
85 M B 0.0000
86 L B -0.1376
87 I B 0.0000
88 E B -1.3758
89 G B 0.0000
90 Q B -1.1778
91 Y B -0.1391
92 R B -1.1715
93 P B 0.0000
94 C B 0.0000
95 P B 0.0000
96 R B 0.0000
97 C B 0.0000
98 K B -1.1802
99 G B 0.0000
100 A B 0.0000
101 M B 0.0000
102 R B -1.9845
103 V B -1.6027
104 K B -1.9223
105 A B 0.0000
106 E B -2.5689
107 E B -2.8519
108 S B 0.0000
109 G B -2.2022
110 A B 0.0000
111 K B -2.2102
112 V B 0.0000
113 I B -1.7316
114 Y B 0.0000
115 T B 0.0000
116 W B 0.0000
117 P B -2.1680
118 E B -2.8180
119 D B -3.0530
120 G B -2.5091
121 D B -3.0705
122 L B -2.0732
123 K B -2.9688
124 K B -3.7690
125 R B -3.7631
126 E B -3.4934
127 W B -2.4952
128 E B -2.9502
129 G B -2.2177
130 T B -1.2830
131 P B -1.0865
2 T C -1.3057
3 K C -2.3693
4 S C -2.1130
5 K C -2.2044
6 M C -1.0190
7 L C -0.5033
8 S C -0.6163
9 N C -1.3154
10 I C 0.0000
11 V C -0.2346
12 I C 0.0000
13 Q C -1.7420
14 E C -1.2321
15 V C -0.9428
16 K C -0.7675
17 F C -0.1115
18 A C -0.0820
19 I C -0.4690
20 E C -1.1027
21 D C -1.2634
22 Y C -1.2616
23 C C 0.0000
24 A C 0.0000
25 I C 0.0000
26 L C 0.0000
27 S C 0.0000
28 F C 0.0000
29 A C 0.0000
30 S C -0.7559
31 D C -0.7806
32 S C -0.3745
33 Y C 0.4982
34 E C -0.8816
35 V C 0.0430
36 P C 0.0000
37 E C -1.7771
38 Q C -1.0389
39 Y C -0.4014
40 F C 0.0000
41 I C 0.0000
42 I C 0.0000
43 T C 0.0000
44 R C 0.0000
45 S C -1.0692
46 T C 0.0000
47 T C -0.8349
48 E C -1.8698
49 R C -2.0763
50 S C -1.3857
51 G C -0.7587
52 G C -0.3290
53 I C 0.7305
54 P C 0.0000
55 E C -2.0100
56 G C -1.7725
57 D C -1.9814
58 I C -0.8067
59 Y C -0.3586
60 L C 0.0000
61 E C -0.3613
62 S C 0.0311
63 N C -0.2867
64 L C 0.4818
65 F C 1.4743
66 L C 0.2259
67 D C -1.4320
68 F C -1.0361
69 N C -1.5504
70 P C -0.9721
71 Y C -0.5872
72 G C -0.9892
73 L C 0.0000
74 S C -0.3487
75 G C 0.1093
76 Y C 0.7892
77 L C 1.6904
78 L C 0.8252
79 S C -0.6140
80 E C -2.0753
81 P C -1.7987
82 N C -1.6244
83 C C 0.0000
84 V C 0.0000
85 D C 0.0000
86 L C 0.0000
87 L C -0.0891
88 I C 0.0000
89 E C -1.6550
90 P C -1.5898
91 N C -1.8869
92 N C -1.4780
93 Y C -0.5080
94 V C 0.0000
95 R C -0.6175
96 L C 0.0000
97 R C -1.5749
98 L C 0.0000
99 I C -1.7514
100 E C -3.0529
101 K C -3.0367
102 I C -2.2116
103 D C -2.3692
104 I C -0.9954
105 L C -0.1472
106 E C -2.1631
107 V C 0.0000
108 E C -1.2110
109 N C -2.1259
110 H C -1.5438
111 L C 0.0000
112 K C -2.6981
113 F C -1.0812
114 L C 0.0000
115 F C -1.6257
116 D C -2.4832
117 N C -2.2283
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 -0.6591 3.8989 View CSV PDB
4.5 -0.7465 3.8164 View CSV PDB
5.0 -0.8567 3.725 View CSV PDB
5.5 -0.97 3.6304 View CSV PDB
6.0 -1.0631 3.5348 View CSV PDB
6.5 -1.1157 3.439 View CSV PDB
7.0 -1.1228 3.3437 View CSV PDB
7.5 -1.0968 3.2502 View CSV PDB
8.0 -1.0523 3.1621 View CSV PDB
8.5 -0.9959 3.0871 View CSV PDB
9.0 -0.9291 3.0358 View CSV PDB