Project name: c3a64c1231502d6

Status: done

Started: 2026-07-28 19:22:21
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKGREFVARITNVGTTDYSDSVKGRFTISRDNAKNTVYLQMNSLRAEDTAVYYCAAPGLEYTEGFVYTYWGQGTLVTVSS
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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c3a64c1231502d6/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-3.1035
Maximal score value
2.5245
Average score
-0.5274
Total score value
-63.8095
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 -1.8885
2 V A -0.9020
3 Q A -0.9506
4 L A 0.0000
5 V A 1.1705
6 E A 0.0000
7 S A -0.1352
8 G A -0.7280
9 G A 0.1458
10 G A 0.6284
11 L A 1.3306
12 V A 0.0000
13 Q A -1.5228
14 P A -1.8641
15 G A -1.5794
16 G A -1.0956
17 S A -1.3801
18 L A -1.0148
19 R A -2.0586
20 L A 0.0000
21 S A -0.3611
22 C A 0.0000
23 A A -0.0983
24 A A -0.4258
25 S A -0.9174
26 G A -1.0116
27 S A -0.5352
28 I A 0.0000
29 F A 0.0000
30 R A -1.2745
31 I A 1.2267
32 H A 0.0000
33 D A -0.2499
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.8267
40 A A -1.6623
41 P A -1.3054
42 G A -1.7630
43 K A -2.9487
44 G A -2.7528
45 R A -3.1035
46 E A -2.2624
47 F A -0.8233
48 V A 0.0000
49 A A 0.0000
50 R A -0.9716
51 I A 0.0000
52 T A 0.0000
53 N A -0.1953
54 V A 1.2389
55 G A 0.0772
56 T A -0.2461
57 T A -0.7521
58 D A -1.7081
59 Y A -1.5304
60 S A -1.6972
61 D A -2.5656
62 S A -1.7096
63 V A 0.0000
64 K A -2.8190
65 G A -1.7898
66 R A -1.4322
67 F A 0.0000
68 T A -1.0961
69 I A 0.0000
70 S A -0.6305
71 R A -1.0984
72 D A -1.9001
73 N A -2.7229
74 A A -1.8763
75 K A -2.4606
76 N A -2.1871
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6343
80 L A 0.0000
81 Q A -1.4055
82 M A 0.0000
83 N A -1.5366
84 S A -1.4333
85 L A 0.0000
86 R A -2.9425
87 A A -2.0421
88 E A -2.4501
89 D A 0.0000
90 T A -0.5449
91 A A 0.0000
92 V A 0.5198
93 Y A 0.0000
94 Y A 0.0509
95 C A 0.0000
96 A A 0.0000
97 A A 0.0000
98 P A 1.3009
99 G A 1.1674
100 L A 1.4067
101 E A -0.1564
102 Y A 0.8920
103 T A 0.0128
104 E A -1.2642
105 G A 0.3256
106 F A 2.2441
107 V A 2.5245
108 Y A 1.6780
109 T A 1.0563
110 Y A 0.5631
111 W A 0.3734
112 G A 0.0156
113 Q A -0.8087
114 G A 0.0000
115 T A 0.6635
116 L A 1.7249
117 V A 0.0000
118 T A 0.2398
119 V A 0.0000
120 S A -0.8163
121 S A -0.5214
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 -0.4235 5.0692 View CSV PDB
4.5 -0.4738 4.9693 View CSV PDB
5.0 -0.5339 4.8341 View CSV PDB
5.5 -0.5937 4.6862 View CSV PDB
6.0 -0.6425 4.5483 View CSV PDB
6.5 -0.6717 4.4435 View CSV PDB
7.0 -0.6809 4.3833 View CSV PDB
7.5 -0.6771 4.3572 View CSV PDB
8.0 -0.6665 4.3477 View CSV PDB
8.5 -0.6509 4.3442 View CSV PDB
9.0 -0.6299 4.3418 View CSV PDB