Project name: cbb780979589ea9

Status: done

Started: 2026-03-30 03:48:42
Chain sequence(s) H: QVQLVESGGGLVQPGESLTLSCAASGFTFSGHGMSWFRQAPGKERELVSAISNSGGGTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARGPAAAGNWYFDVWGRGTLITVSS
input PDB
Selected Chain(s) H
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 H 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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cbb780979589ea9/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)
Show buried residues
Minimal score value
-3.0906
Maximal score value
1.5049
Average score
-0.551
Total score value
-66.6707
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 Q H -1.5284
2 V H -1.0757
3 Q H -1.2427
4 L H 0.0000
5 V H 0.9621
6 E H 0.3459
7 S H -0.0938
8 G H -0.3440
9 G H 0.3240
11 G H 0.7964
12 L H 1.3313
13 V H 0.0000
14 Q H -1.6332
15 P H -1.8014
16 G H -1.7459
17 E H -1.9326
18 S H -1.1510
19 L H -0.3650
20 T H -0.2858
21 L H 0.0000
22 S H 0.0624
23 C H 0.0000
24 A H -0.1051
25 A H 0.0000
26 S H -0.7556
27 G H -1.0738
28 F H -0.5327
29 T H -0.4107
30 F H 0.0000
35 S H -1.0147
36 G H -0.9471
37 H H -0.7506
38 G H -0.6043
39 M H 0.0000
40 S H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.3306
45 A H -1.4521
46 P H -1.2435
47 G H -1.8124
48 K H -2.9895
49 E H -3.0906
50 R H -1.9257
51 E H -1.1587
52 L H 0.0543
53 V H 0.0000
54 S H 0.0000
55 A H 0.5510
56 I H 0.0000
57 S H -0.6187
58 N H -1.2412
59 S H -1.0333
62 G H -0.9015
63 G H -0.7743
64 G H -0.2741
65 T H 0.3307
66 Y H 1.0296
67 Y H -0.0683
68 A H -0.8890
69 D H -2.2485
70 S H -1.8268
71 V H 0.0000
72 K H -2.3978
74 G H -1.7115
75 R H -1.4886
76 F H 0.0000
77 T H -0.4874
78 I H 0.0000
79 S H -0.4338
80 R H -1.0080
81 D H -1.5679
82 N H -1.9147
83 S H -1.6511
84 K H -2.3689
85 N H -1.8244
86 T H -0.9197
87 L H 0.0000
88 Y H 0.0155
89 L H 0.0000
90 Q H -0.5735
91 M H 0.0000
92 N H -1.2759
93 S H -1.3979
94 L H 0.0000
95 R H -2.3196
96 A H -1.6726
97 E H -2.2157
98 D H 0.0000
99 T H -0.4025
100 A H 0.0000
101 V H 0.5852
102 Y H 0.0000
103 Y H 0.1569
104 C H 0.0000
105 A H 0.0000
106 R H -0.2925
107 G H 0.0000
108 P H -0.1072
109 A H 0.0976
110 A H 0.2539
111 A H -0.1266
112A G H -0.6356
112 N H -0.6953
113 W H 0.5898
114 Y H 1.0815
115 F H 0.3879
116 D H -0.4442
117 V H -0.1658
118 W H -0.2141
119 G H -0.4424
120 R H -1.3545
121 G H 0.0000
122 T H 0.0000
123 L H 1.5049
124 I H 0.0000
125 T H 0.3242
126 V H 0.0000
127 S H -0.6444
128 S H -0.4288
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 -0.4001 2.8943 View CSV PDB
4.5 -0.4399 2.8566 View CSV PDB
5.0 -0.4857 2.817 View CSV PDB
5.5 -0.5303 2.7767 View CSV PDB
6.0 -0.5654 2.7363 View CSV PDB
6.5 -0.5843 2.696 View CSV PDB
7.0 -0.5865 2.6561 View CSV PDB
7.5 -0.5771 2.6178 View CSV PDB
8.0 -0.5606 2.5835 View CSV PDB
8.5 -0.538 2.5574 View CSV PDB
9.0 -0.5099 2.5415 View CSV PDB