Project name: 1f6e73817f94ddf

Status: done

Started: 2026-06-04 10:26:22
Chain sequence(s) A: QVQLVESGGGLVQPGGSLRLSCAASGTDEYNFKDDSLGWFRQAPGQGLEAVAAYEWSCADIYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCWMAPGNPYWELYDEKDYPWGQGTLVTVSSRGR
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1f6e73817f94ddf/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.634
Maximal score value
1.7113
Average score
-0.9343
Total score value
-122.3986
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 A -2.1434
2 V A -1.7070
3 Q A -1.3309
4 L A 0.0000
5 V A 0.5184
6 E A 0.0000
7 S A -0.3204
8 G A -0.7739
9 G A 0.0473
10 G A 0.4187
11 L A 0.3968
12 V A 0.0000
13 Q A -1.9874
14 P A -2.0367
15 G A -1.5451
16 G A -1.0943
17 S A -1.3742
18 L A -1.0217
19 R A -2.2148
20 L A 0.0000
21 S A -0.5505
22 C A 0.0000
23 A A -0.3601
24 A A 0.0000
25 S A -1.2246
26 G A -1.8899
27 T A -2.2576
28 D A -3.0895
29 E A -3.0351
30 Y A -2.4099
31 N A -2.8310
32 F A 0.0000
33 K A -3.1049
34 D A -2.8205
35 D A 0.0000
36 S A 0.0000
37 L A 0.0000
38 G A 0.0000
39 W A 0.0000
40 F A 0.0000
41 R A 0.0000
42 Q A -0.7358
43 A A -1.0116
44 P A -0.9741
45 G A -1.2937
46 Q A -1.8483
47 G A -1.2347
48 L A -0.6106
49 E A -0.8059
50 A A 0.0000
51 V A 0.0000
52 A A 0.0000
53 A A 0.0000
54 Y A 0.0661
55 E A -0.1345
56 W A -0.3005
57 S A -1.0052
58 C A -0.6791
59 A A -0.6168
60 D A -0.9924
61 I A 0.6038
62 Y A 0.3247
63 Y A -0.5650
64 A A 0.0000
65 D A -2.3826
66 S A -1.7355
67 V A 0.0000
68 K A -2.5582
69 G A -1.7505
70 R A -1.3878
71 F A 0.0000
72 T A -0.7741
73 I A 0.0000
74 S A -0.4791
75 R A -1.5950
76 D A -2.2207
77 N A -3.1223
78 S A -2.1333
79 K A -2.5960
80 N A -2.2576
81 T A 0.0000
82 L A 0.0000
83 Y A -0.7219
84 L A 0.0000
85 Q A -1.4655
86 M A 0.0000
87 N A -1.4780
88 S A -1.3408
89 L A 0.0000
90 R A -2.9286
91 A A -2.0310
92 E A -2.4432
93 D A 0.0000
94 T A -0.5693
95 A A 0.0000
96 V A 0.9126
97 Y A 0.0000
98 Y A 0.2984
99 C A 0.0000
100 W A 0.0000
101 M A 0.0000
102 A A 0.0000
103 P A -0.9666
104 G A -0.9926
105 N A -0.7462
106 P A -0.2071
107 Y A 0.0240
108 W A 0.1621
109 E A -1.6787
110 L A -1.7329
111 Y A -1.4038
112 D A -2.8780
113 E A -3.6340
114 K A -3.4806
115 D A -3.0830
116 Y A -1.6040
117 P A -1.1284
118 W A -0.5020
119 G A -0.3266
120 Q A -0.9599
121 G A 0.0000
122 T A 0.6364
123 L A 1.7113
124 V A 0.0000
125 T A 0.1217
126 V A 0.0000
127 S A -1.8255
128 S A -2.0030
129 R A -2.7815
130 G A -2.3477
131 R A -2.4562
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 -0.5703 3.3971 View CSV PDB
4.5 -0.6439 3.2401 View CSV PDB
5.0 -0.7359 3.0045 View CSV PDB
5.5 -0.8333 2.7234 View CSV PDB
6.0 -0.9216 2.4355 View CSV PDB
6.5 -0.9901 2.1765 View CSV PDB
7.0 -1.0365 2.1512 View CSV PDB
7.5 -1.0664 2.1512 View CSV PDB
8.0 -1.0853 2.1512 View CSV PDB
8.5 -1.0942 2.1512 View CSV PDB
9.0 -1.0915 2.1512 View CSV PDB