Project name: 160e5233160b030

Status: done

Started: 2026-07-28 12:41:37
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFMGWVRQAPGKGLEWVSAISWGVHVTHYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVSS
input PDB
Selected Chain(s) A
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/160e5233160b030/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues
Minimal score value
-3.7227
Maximal score value
1.7349
Average score
-0.7249
Total score value
-90.6082
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 E A -2.6692
2 V A 0.0000
3 Q A -1.7193
4 L A 0.0000
5 V A 1.1253
6 E A 0.5038
7 S A -0.1317
8 G A -0.6501
9 G A 0.0888
10 G A 0.6241
11 L A 1.3082
12 V A 0.0000
13 Q A -1.3344
14 P A -1.5605
15 G A -1.4419
16 G A -1.0701
17 S A -1.5482
18 L A -1.2540
19 R A -2.3369
20 L A 0.0000
21 S A -0.4390
22 C A 0.0000
23 A A -0.0918
24 A A 0.0000
25 S A -1.9678
26 G A -2.6910
27 R A -3.7227
28 D A -3.3250
29 L A 0.0000
30 S A -1.5854
31 K A -2.5041
32 Y A 0.0000
33 F A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.6057
40 A A -1.0816
41 P A -1.3217
42 G A -1.5854
43 K A -2.2110
44 G A -1.1751
45 L A 0.1107
46 E A -0.7319
47 W A -0.2339
48 V A 0.0000
49 S A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.1183
54 G A -0.0493
55 V A 0.7160
56 H A -0.0428
57 V A 0.7536
58 T A 0.2477
59 H A -0.7947
60 Y A -1.0711
61 A A -1.3642
62 N A -1.9789
63 S A -1.4862
64 V A 0.0000
65 K A -2.4784
66 G A -1.7838
67 R A -1.7809
68 F A 0.0000
69 T A -1.1164
70 I A 0.0000
71 S A -0.2007
72 R A 0.0000
73 D A -1.1211
74 N A -1.6827
75 S A -1.6453
76 K A -2.4007
77 N A -2.1663
78 T A -0.8153
79 L A 0.0000
80 Y A -0.5603
81 L A 0.0000
82 Q A -1.7236
83 M A 0.0000
84 N A -2.1239
85 S A -1.4642
86 L A 0.0000
87 R A -2.1445
88 A A -1.6183
89 E A -2.1894
90 D A 0.0000
91 T A -0.3648
92 A A 0.0000
93 V A 0.9436
94 Y A 0.0000
95 Y A 0.5394
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2561
101 S A -2.2250
102 E A -2.9382
103 K A -2.8372
104 F A -1.5806
105 R A -2.4046
106 P A 0.0000
107 Q A -1.6348
108 V A -0.9773
109 S A -1.2789
110 D A -2.2390
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4317
114 Y A -0.5898
115 W A 0.0704
116 G A -0.0601
117 Q A -0.8191
118 G A 0.1365
119 T A 0.6393
120 L A 1.7349
121 V A 0.0000
122 T A 0.3722
123 V A 0.0000
124 S A -0.7072
125 S A -0.5042
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 -0.8231 2.2295 View CSV PDB
4.5 -0.8613 2.2265 View CSV PDB
5.0 -0.9047 2.2222 View CSV PDB
5.5 -0.9438 2.2174 View CSV PDB
6.0 -0.9674 2.2127 View CSV PDB
6.5 -0.9678 2.209 View CSV PDB
7.0 -0.9477 2.2067 View CSV PDB
7.5 -0.9157 2.2057 View CSV PDB
8.0 -0.8772 2.2053 View CSV PDB
8.5 -0.8334 2.2052 View CSV PDB
9.0 -0.7845 2.2052 View CSV PDB