Project name: 821b71f4440b0b1

Status: done

Started: 2026-07-28 20:01:34
Chain sequence(s) A: EVQLVESGGGEVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKQRELVCRITNVGTTDYSDSVKGRFTCSRDNARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVKP
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]                                                (00:00:01)
[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 A 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/821b71f4440b0b1/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-2.9701
Maximal score value
2.3031
Average score
-0.7291
Total score value
-88.2153
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 -2.0379
2 V A -1.0330
3 Q A -1.1906
4 L A 0.0000
5 V A 1.2586
6 E A 0.0000
7 S A -0.5761
8 G A -1.4444
9 G A -1.7175
10 G A -1.9162
11 E A -2.7328
12 V A 0.0000
13 Q A -2.3559
14 P A -2.0279
15 G A -1.2774
16 G A -1.2424
17 S A -1.2897
18 L A -1.4351
19 R A -2.2283
20 L A 0.0000
21 S A -0.3601
22 C A 0.0000
23 A A -0.1379
24 A A 0.0000
25 S A -0.8909
26 G A -0.8522
27 S A -0.4173
28 I A 0.0000
29 F A 0.6589
30 R A -1.5130
31 I A 0.0000
32 H A -1.2783
33 D A -0.9015
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A 0.0040
38 R A 0.0000
39 Q A -1.6662
40 A A -1.8272
41 P A -1.2513
42 G A -1.7808
43 K A -2.9701
44 Q A -2.8158
45 R A -2.0642
46 E A -1.6107
47 L A -0.5914
48 V A 0.0000
49 C A 0.0000
50 R A -1.4600
51 I A 0.0000
52 T A -0.6610
53 N A -0.2218
54 V A 1.3168
55 G A -0.1227
56 T A -0.3847
57 T A -1.1247
58 D A -2.4323
59 Y A -1.8689
60 S A -1.8361
61 D A -2.6144
62 S A -1.6991
63 V A 0.0000
64 K A -2.7859
65 G A -1.7237
66 R A -1.3689
67 F A 0.0000
68 T A -1.1116
69 C A 0.0000
70 S A -0.6124
71 R A -0.8744
72 D A -1.4709
73 N A -0.8112
74 A A -1.0556
75 R A -2.3418
76 N A -1.2407
77 T A 0.0000
78 V A 0.0000
79 Y A -0.5953
80 L A 0.0000
81 Q A -1.5085
82 M A 0.0000
83 N A -1.4167
84 S A -1.0987
85 L A 0.0000
86 R A -2.1339
87 P A -1.9828
88 E A -2.2135
89 D A 0.0000
90 T A -1.5011
91 A A 0.0000
92 V A -0.5929
93 Y A 0.0000
94 Y A 0.0120
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.0117
99 G A 0.2619
100 L A 0.0000
101 E A -0.1713
102 Y A 1.3526
103 T A 0.1718
104 E A -1.1222
105 G A 0.1680
106 F A 2.0161
107 V A 2.3031
108 Y A 1.6456
109 T A 0.8173
110 Y A 0.0558
111 W A 0.5069
112 G A 0.0951
113 Q A -0.7128
114 G A 0.0000
115 T A -0.9216
116 R A -2.1044
117 V A 0.0000
118 T A -2.0029
119 V A 0.0000
120 K A -2.1712
121 P A -1.3648
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 -0.5768 4.6645 View CSV PDB
4.5 -0.6268 4.5809 View CSV PDB
5.0 -0.6887 4.4483 View CSV PDB
5.5 -0.7518 4.286 View CSV PDB
6.0 -0.8068 4.1203 View CSV PDB
6.5 -0.8472 3.9773 View CSV PDB
7.0 -0.8697 3.8799 View CSV PDB
7.5 -0.8777 3.8305 View CSV PDB
8.0 -0.877 3.8109 View CSV PDB
8.5 -0.8699 3.8037 View CSV PDB
9.0 -0.8557 3.7999 View CSV PDB