Project name: 62e825a8becd2b1

Status: done

Started: 2026-07-28 19:43:46
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKQRELVCRITNVGTTDYSDSVKGRFTCSRDNARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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]                                                (00:00:00)
[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 A 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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62e825a8becd2b1/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-3.0384
Maximal score value
3.0555
Average score
-0.5846
Total score value
-70.7413
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 -2.0651
2 V A -1.2538
3 Q A -1.2742
4 L A 0.0000
5 V A 1.1614
6 E A 0.0000
7 S A -0.6218
8 G A -1.1181
9 G A -1.1091
10 G A -0.2882
11 L A 0.8112
12 V A 0.0000
13 Q A -1.4102
14 P A -1.6331
15 G A -1.4263
16 G A -0.9671
17 S A -1.3248
18 L A -1.1034
19 R A -2.2290
20 L A 0.0000
21 S A -0.4207
22 C A 0.0000
23 A A -0.1467
24 A A -0.4445
25 S A -0.7344
26 G A -0.8290
27 S A -0.4721
28 I A 0.0000
29 F A 0.5199
30 R A -1.2041
31 I A 0.0000
32 H A -0.4855
33 D A -0.5227
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A -0.1714
38 R A 0.0000
39 Q A -1.9212
40 A A -1.9761
41 P A -1.3350
42 G A -1.8136
43 K A -3.0384
44 Q A -2.9445
45 R A -2.3644
46 E A -1.7601
47 L A -0.7157
48 V A 0.0000
49 C A 0.0000
50 R A -1.5680
51 I A 0.0000
52 T A -0.3078
53 N A 0.1235
54 V A 1.4626
55 G A -0.1599
56 T A -0.3897
57 T A -1.1464
58 D A -2.4889
59 Y A -1.9181
60 S A -1.8769
61 D A -2.6360
62 S A -1.6848
63 V A 0.0000
64 K A -2.8387
65 G A -1.7186
66 R A -1.2928
67 F A 0.0000
68 T A -1.0959
69 C A 0.0000
70 S A -0.6193
71 R A -0.5955
72 D A -1.2687
73 N A -0.8606
74 A A -1.0013
75 R A -2.0926
76 N A -1.2248
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6565
80 L A 0.0000
81 Q A -1.4589
82 M A 0.0000
83 N A -1.4286
84 S A -1.2068
85 L A 0.0000
86 R A -2.3422
87 P A -1.9828
88 E A -2.3423
89 D A 0.0000
90 T A -1.1312
91 A A 0.0000
92 V A -0.9833
93 Y A 0.0000
94 Y A -0.1593
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.4073
99 G A 1.1693
100 L A 1.4172
101 E A 0.6825
102 Y A 1.8454
103 T A 0.4799
104 E A -1.0381
105 G A 0.3198
106 F A 2.5243
107 V A 3.0555
108 Y A 2.2224
109 T A 1.1026
110 Y A 0.0157
111 W A 0.2904
112 G A -0.0196
113 Q A -0.8212
114 G A 0.0000
115 T A -1.0496
116 R A -1.7669
117 V A 0.0000
118 T A -0.5986
119 V A 0.0000
120 S A -0.7425
121 S A -0.7142
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 -0.4938 5.4579 View CSV PDB
4.5 -0.5425 5.3743 View CSV PDB
5.0 -0.6007 5.2413 View CSV PDB
5.5 -0.6601 5.0763 View CSV PDB
6.0 -0.7126 4.9063 View CSV PDB
6.5 -0.7517 4.758 View CSV PDB
7.0 -0.7752 4.6537 View CSV PDB
7.5 -0.7868 4.5983 View CSV PDB
8.0 -0.7911 4.5755 View CSV PDB
8.5 -0.7891 4.5671 View CSV PDB
9.0 -0.7801 4.5628 View CSV PDB