Project name: cf1bfa1fb2c0b67

Status: done

Started: 2026-07-28 13:05:36
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFLGWFRQAPGKEREFVAAISWGVHVTHYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVSS
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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cf1bfa1fb2c0b67/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)
Show buried residues
Minimal score value
-3.6695
Maximal score value
1.8769
Average score
-0.7484
Total score value
-93.5525
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 -2.6437
2 V A 0.0000
3 Q A -1.7454
4 L A 0.0000
5 V A 1.0964
6 E A 0.4623
7 S A -0.0806
8 G A -0.5403
9 G A 0.1681
10 G A 0.7096
11 L A 1.3336
12 V A 0.0000
13 Q A -1.3786
14 P A -1.5729
15 G A -1.3894
16 G A -0.9678
17 S A -1.2248
18 L A -0.8511
19 R A -1.7324
20 L A 0.0000
21 S A -0.3262
22 C A 0.0000
23 A A -0.0945
24 A A 0.0000
25 S A -1.8528
26 G A -2.5575
27 R A -3.4333
28 D A -2.8230
29 L A 0.0000
30 S A -1.4822
31 K A -1.9542
32 Y A 0.0000
33 F A 0.0000
34 L A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.9654
40 A A -1.7925
41 P A -1.4195
42 G A -1.9653
43 K A -3.4196
44 E A -3.6695
45 R A -2.9295
46 E A -2.5130
47 F A -1.0357
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.9035
54 G A 0.5286
55 V A 1.8769
56 H A 0.8280
57 V A 1.3619
58 T A 0.5531
59 H A -0.6943
60 Y A -0.9912
61 A A -1.4005
62 N A -1.9421
63 S A -1.4904
64 V A 0.0000
65 K A -2.4707
66 G A -1.6872
67 R A -1.3853
68 F A 0.0000
69 T A -0.8666
70 I A 0.0000
71 S A -0.2548
72 R A 0.0000
73 D A -1.2961
74 N A -1.7695
75 S A -1.6217
76 K A -2.3642
77 N A -2.0823
78 T A -0.8207
79 L A 0.0000
80 Y A -0.4368
81 L A 0.0000
82 Q A -1.1971
83 M A 0.0000
84 N A -1.3840
85 S A -1.2120
86 L A 0.0000
87 R A -2.3027
88 A A -1.7272
89 E A -2.2464
90 D A 0.0000
91 T A -0.4224
92 A A 0.0000
93 V A 0.6034
94 Y A 0.0000
95 Y A 0.0603
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.1392
101 S A -1.9978
102 E A -2.7194
103 K A -2.7421
104 F A -1.4131
105 R A -2.2421
106 P A 0.0000
107 Q A -1.6114
108 V A -0.9782
109 S A -1.5287
110 D A -2.1737
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4739
114 Y A -0.8843
115 W A -0.1344
116 G A -0.1501
117 Q A -0.8860
118 G A 0.0504
119 T A 0.6023
120 L A 1.6947
121 V A 0.0000
122 T A 0.3513
123 V A 0.0000
124 S A -0.6849
125 S A -0.5507
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 -0.8507 2.4196 View CSV PDB
4.5 -0.8928 2.4344 View CSV PDB
5.0 -0.9424 2.4687 View CSV PDB
5.5 -0.9883 2.5287 View CSV PDB
6.0 -1.0194 2.6107 View CSV PDB
6.5 -1.0282 2.7147 View CSV PDB
7.0 -1.0145 2.8432 View CSV PDB
7.5 -0.9848 2.9883 View CSV PDB
8.0 -0.9465 3.1408 View CSV PDB
8.5 -0.9025 3.2956 View CSV PDB
9.0 -0.8538 3.4506 View CSV PDB