Project name: 519f259ce818cf4

Status: done

Started: 2026-06-03 13:14:28
Chain sequence(s) A: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
C: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
input PDB
Selected Chain(s) A,C
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]                                                (00:00:01)
[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 all 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/519f259ce818cf4/tmp/folded.pdb                (00:06:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:13)
Show buried residues
Minimal score value
-3.8575
Maximal score value
1.3242
Average score
-0.8428
Total score value
-237.6755
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 V A 1.2367
2 L A 0.4556
3 S A 0.0299
4 P A -0.3961
5 A A -0.3718
6 D A 0.0000
7 K A -1.0773
8 T A -0.7427
9 N A -0.8179
10 V A 0.0000
11 K A -1.4337
12 A A -1.2601
13 A A 0.0000
14 W A 0.0000
15 G A -1.6834
16 K A -2.3673
17 V A 0.0000
18 G A -1.3596
19 A A -0.9401
20 H A -1.6130
21 A A -1.9202
22 G A -2.7138
23 E A -2.3848
24 Y A 0.0000
25 G A 0.0000
26 A A -2.2687
27 E A -1.4051
28 A A 0.0000
29 L A 0.0000
30 E A -0.7096
31 R A -0.1933
32 M A 0.0000
33 F A 0.0000
34 L A 1.1750
35 S A 0.5760
36 F A 0.4925
37 P A 0.0541
38 T A -0.0996
39 T A 0.0000
40 K A -0.3683
41 T A -0.3020
42 Y A -0.0775
43 F A -0.2748
44 P A -0.7072
45 H A -1.1929
46 F A -0.9117
47 D A -1.7024
48 L A -1.1783
49 S A -1.1353
50 H A -1.8001
51 G A -1.6622
52 S A 0.0000
53 A A -1.2949
54 Q A -1.7133
55 V A 0.0000
56 K A -2.9377
57 G A -2.4484
58 H A -2.1965
59 G A 0.0000
60 K A -3.7510
61 K A -3.1580
62 V A -1.8381
63 A A 0.0000
64 D A -2.9987
65 A A -1.8020
66 L A 0.0000
67 T A -1.6899
68 N A -1.7639
69 A A 0.0000
70 V A 0.0000
71 A A -1.3289
72 H A -2.2834
73 V A -1.9247
74 D A -2.7952
75 D A -2.7417
76 M A 0.0000
77 P A -1.7155
78 N A -2.1210
79 A A -1.6376
80 L A 0.0000
81 S A -0.7457
82 A A -0.2489
83 L A -0.1001
84 S A 0.0000
85 D A -1.4386
86 L A -0.9782
87 H A -1.4324
88 A A 0.0000
89 H A -2.5200
90 K A -2.3764
91 L A -1.3029
92 R A -2.5799
93 V A -1.4056
94 D A -1.6284
95 P A -0.8252
96 V A 0.1642
97 N A -0.3183
98 F A -0.5271
99 K A -1.5093
100 L A -0.5150
101 L A -0.2341
102 S A -0.9585
103 H A -1.1207
104 C A 0.0000
105 L A 0.0000
106 L A 0.0000
107 V A 0.2592
108 T A 0.0000
109 L A 0.0000
110 A A 0.0140
111 A A 0.0387
112 H A -0.5572
113 L A 0.0000
114 P A -0.3557
115 A A -0.2549
116 E A -0.7683
117 F A -0.2152
118 T A -0.2702
119 P A -0.3564
120 A A -0.1841
121 V A -0.4895
122 H A -0.9245
123 A A -1.0122
124 S A 0.0000
125 L A 0.0000
126 D A -1.9803
127 K A -0.9337
128 F A 0.0000
129 L A 0.0000
130 A A -0.6335
131 S A 0.0587
132 V A 0.0000
133 S A -0.1953
134 T A -0.1878
135 V A 0.0000
136 L A -0.1420
137 T A -0.9023
138 S A -0.6228
139 K A -1.2982
140 Y A -1.6966
141 R A -1.8452
1 V C 1.3242
2 L C 0.2713
3 S C -0.1210
4 P C -0.3131
5 A C -0.3631
6 D C -0.6842
7 K C -1.2597
8 T C -0.9596
9 N C -1.0003
10 V C 0.0000
11 K C -1.9489
12 A C -1.5331
13 A C 0.0000
14 W C 0.0000
15 G C -1.8205
16 K C -2.3998
17 V C 0.0000
18 G C -1.2063
19 A C -1.0401
20 H C -1.8818
21 A C -2.0491
22 G C -2.9590
23 E C -2.8724
24 Y C 0.0000
25 G C 0.0000
26 A C 0.0000
27 E C -1.4866
28 A C 0.0000
29 L C 0.0000
30 E C -0.9197
31 R C -0.3681
32 M C 0.0000
33 F C 0.0000
34 L C 1.1022
35 S C 0.5090
36 F C 0.4906
37 P C 0.0375
38 T C -0.1096
39 T C 0.0000
40 K C -0.5159
41 T C -0.3766
42 Y C -0.0707
43 F C -0.3814
44 P C -0.8511
45 H C -1.3365
46 F C -1.2277
47 D C -2.1216
48 L C -1.3389
49 S C -1.3503
50 H C -1.7942
51 G C -1.6747
52 S C 0.0000
53 A C -1.4966
54 Q C -1.8633
55 V C 0.0000
56 K C -3.2514
57 G C -2.6175
58 H C -2.1825
59 G C 0.0000
60 K C -3.8575
61 K C -3.0748
62 V C -1.8329
63 A C 0.0000
64 D C -2.8510
65 A C -1.6040
66 L C 0.0000
67 T C -1.4638
68 N C -1.3169
69 A C 0.0000
70 V C 0.0000
71 A C -1.1544
72 H C -2.0391
73 V C -1.9097
74 D C -2.9879
75 D C -3.2542
76 M C 0.0000
77 P C -1.7883
78 N C -2.2279
79 A C -1.6271
80 L C 0.0000
81 S C -1.0694
82 A C -0.5250
83 L C -0.4226
84 S C 0.0000
85 D C -2.3303
86 L C -1.4776
87 H C -1.7092
88 A C 0.0000
89 H C -2.8871
90 K C -2.5417
91 L C -1.2657
92 R C -2.5355
93 V C -1.0887
94 D C -1.0483
95 P C -0.3958
96 V C 0.7499
97 N C 0.0000
98 F C -0.3175
99 K C -1.3883
100 L C -0.3865
101 L C -0.1906
102 S C -1.0186
103 H C -1.3591
104 C C 0.0000
105 L C 0.0000
106 L C 0.0000
107 V C 0.3510
108 T C 0.0000
109 L C 0.0000
110 A C 0.0807
111 A C 0.0716
112 H C -0.5384
113 L C 0.0000
114 P C -0.3180
115 A C -0.2074
116 E C -0.6729
117 F C -0.1478
118 T C -0.2347
119 P C -0.3532
120 A C -0.2109
121 V C -0.4497
122 H C -0.9994
123 A C -1.0730
124 S C 0.0000
125 L C 0.0000
126 D C -2.0695
127 K C -0.9936
128 F C 0.0000
129 L C 0.0000
130 A C -0.6755
131 S C 0.0287
132 V C 0.0000
133 S C -0.1414
134 T C -0.2897
135 V C 0.0000
136 L C -0.3868
137 T C -1.2239
138 S C -1.1020
139 K C -2.3788
140 Y C -2.1956
141 R C -2.0883
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 -0.7351 2.2098 View CSV PDB
4.5 -0.7897 2.1937 View CSV PDB
5.0 -0.845 2.1763 View CSV PDB
5.5 -0.8839 2.165 View CSV PDB
6.0 -0.8919 2.1655 View CSV PDB
6.5 -0.8676 2.2097 View CSV PDB
7.0 -0.8266 2.271 View CSV PDB
7.5 -0.784 2.3359 View CSV PDB
8.0 -0.7424 2.4018 View CSV PDB
8.5 -0.6961 2.4676 View CSV PDB
9.0 -0.6389 2.5323 View CSV PDB