Project name: 7f29df4f53e39a5

Status: done

Started: 2026-07-28 19:33:25
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWVRQAPGKGLEWVARITNVGTTDYSDSVKGRFTISRDDAKKSLYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f29df4f53e39a5/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)
Show buried residues
Minimal score value
-2.7829
Maximal score value
3.3168
Average score
-0.4993
Total score value
-60.4135
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 -2.0109
2 V A -1.1229
3 Q A -1.0390
4 L A 0.0000
5 V A 1.2436
6 E A 0.0000
7 S A -0.6359
8 G A -1.2524
9 G A -1.0285
10 G A -0.2557
11 L A 0.8487
12 V A 0.0000
13 Q A -1.4445
14 P A -1.6385
15 G A -1.4179
16 G A -0.9429
17 S A -1.1877
18 L A -0.8351
19 R A -1.9668
20 L A 0.0000
21 S A -0.3418
22 C A 0.0000
23 A A -0.1669
24 A A 0.0000
25 S A -0.9674
26 G A -1.2541
27 S A -0.4881
28 I A 0.0000
29 F A 0.0000
30 R A -1.3359
31 I A 1.0514
32 H A 0.0000
33 D A -0.4125
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.8590
40 A A -1.3903
41 P A -1.2776
42 G A -1.5691
43 K A -2.1787
44 G A -1.1300
45 L A 0.2827
46 E A -0.6480
47 W A 0.0334
48 V A 0.0000
49 A A 0.0000
50 R A -1.4111
51 I A 0.0000
52 T A -0.5724
53 N A -0.4506
54 V A 1.0592
55 G A -0.2212
56 T A -0.4337
57 T A -1.0013
58 D A -2.1048
59 Y A -1.7161
60 S A -1.7815
61 D A -2.6297
62 S A -1.7438
63 V A 0.0000
64 K A -2.7829
65 G A -1.7157
66 R A -1.4259
67 F A 0.0000
68 T A -1.0378
69 I A 0.0000
70 S A -0.4890
71 R A -1.3196
72 D A -1.6531
73 D A -2.0326
74 A A -1.5691
75 K A -2.3726
76 K A -2.3855
77 S A -1.0800
78 L A 0.0000
79 Y A -0.5320
80 L A 0.0000
81 Q A -1.1172
82 M A 0.0000
83 N A -1.3493
84 S A -1.2091
85 L A 0.0000
86 R A -2.3358
87 P A -1.9896
88 E A -2.3714
89 D A 0.0000
90 T A -1.0552
91 A A 0.0000
92 V A -0.4088
93 Y A 0.0000
94 Y A 0.1768
95 C A 0.0000
96 H A -0.0247
97 A A 0.0000
98 P A 0.4567
99 G A 0.0000
100 L A 2.9079
101 E A 1.8846
102 Y A 2.1038
103 T A 0.5332
104 E A -1.1040
105 G A 0.3982
106 F A 2.3411
107 V A 3.3168
108 Y A 2.5397
109 T A 1.3541
110 Y A 0.5061
111 W A 0.5300
112 G A 0.0726
113 Q A -0.7551
114 G A -0.5677
115 T A -0.9647
116 R A -1.6198
117 V A 0.0000
118 T A -0.5191
119 V A 0.0000
120 S A -0.8438
121 S A -0.5587
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 -0.3547 4.6866 View CSV PDB
4.5 -0.3986 4.6102 View CSV PDB
5.0 -0.4516 4.4866 View CSV PDB
5.5 -0.5049 4.3332 View CSV PDB
6.0 -0.5482 4.2026 View CSV PDB
6.5 -0.5737 4.1213 View CSV PDB
7.0 -0.5806 4.0674 View CSV PDB
7.5 -0.5738 4.0405 View CSV PDB
8.0 -0.5585 4.0299 View CSV PDB
8.5 -0.5368 4.0258 View CSV PDB
9.0 -0.5087 4.0232 View CSV PDB