Project name: 80e7e643f9e594d

Status: done

Started: 2025-12-30 05:18:40
Chain sequence(s) A: VVLAALLQGVQAQVQLVETGGGVAQAGGSLRLSCTASRLTYNIYAMGWFRQAPGKEREFVAALMWMGGNAYYADSVKGRFTISRDSAQNTLYLQMNSLKPEDTAAYYCAAKFHLYGSTFVHELENEYDDWGQGTRVTVSS
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/80e7e643f9e594d/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.6294
Maximal score value
3.4004
Average score
-0.4617
Total score value
-64.644
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 V A 3.0457
2 V A 3.4004
3 L A 3.1143
4 A A 2.1550
5 A A 1.7568
6 L A 2.1191
7 L A 1.8719
8 Q A 0.1282
9 G A 0.1367
10 V A 0.7071
11 Q A -0.9276
12 A A -0.9040
13 Q A -1.6937
14 V A 0.0000
15 Q A -1.3893
16 L A 0.0000
17 V A 1.0751
18 E A -0.0273
19 T A -0.4655
20 G A -0.9807
21 G A -1.0425
22 G A -0.1140
23 V A 1.0806
24 A A 0.0000
25 Q A -1.2666
26 A A -1.4380
27 G A -1.3095
28 G A -0.8682
29 S A -1.0246
30 L A -0.9340
31 R A -2.0468
32 L A 0.0000
33 S A -0.4426
34 C A 0.0000
35 T A -0.2624
36 A A 0.0000
37 S A -0.6901
38 R A -0.5233
39 L A 0.8409
40 T A 0.7134
41 Y A 1.2374
42 N A 0.1789
43 I A 0.0000
44 Y A 0.6810
45 A A 0.0000
46 M A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.4227
52 A A -2.2388
53 P A -1.4700
54 G A -1.9569
55 K A -3.3983
56 E A -3.6294
57 R A -3.0387
58 E A -2.6088
59 F A -1.1720
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 L A 0.0000
64 M A -0.1700
65 W A 0.2200
66 M A 0.7444
67 G A -0.3811
68 G A -0.7919
69 N A -1.2248
70 A A -0.4446
71 Y A -0.3438
72 Y A -0.7910
73 A A -1.5238
74 D A -2.4032
75 S A -1.6974
76 V A 0.0000
77 K A -2.5509
78 G A -1.7610
79 R A -1.5271
80 F A 0.0000
81 T A -0.7810
82 I A 0.0000
83 S A -0.7891
84 R A -1.3582
85 D A -1.4194
86 S A -0.9031
87 A A -0.7718
88 Q A -1.5434
89 N A -0.9986
90 T A 0.0000
91 L A 0.0000
92 Y A -0.7772
93 L A 0.0000
94 Q A -1.2082
95 M A 0.0000
96 N A -1.3670
97 S A -1.1326
98 L A 0.0000
99 K A -2.1654
100 P A -1.8265
101 E A -2.2561
102 D A 0.0000
103 T A -1.0770
104 A A 0.0000
105 A A -1.2393
106 Y A 0.0000
107 Y A -0.4663
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 K A 0.0000
112 F A 0.1632
113 H A 0.8066
114 L A 1.8612
115 Y A 1.7479
116 G A 0.4710
117 S A 0.5244
118 T A 0.3364
119 F A 0.4248
120 V A 0.1800
121 H A -0.3398
122 E A -1.1645
123 L A -0.5516
124 E A -1.8224
125 N A -1.9787
126 E A -1.4296
127 Y A 0.0000
128 D A -2.1771
129 D A -1.2862
130 W A -0.4849
131 G A -0.2859
132 Q A -0.9652
133 G A -0.8482
134 T A -1.1700
135 R A -1.8291
136 V A 0.0000
137 T A -0.4255
138 V A 0.0000
139 S A -0.7593
140 S A -0.8713
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 -0.2901 3.7662 View CSV PDB
4.5 -0.335 3.7662 View CSV PDB
5.0 -0.3908 3.7662 View CSV PDB
5.5 -0.4481 3.7662 View CSV PDB
6.0 -0.4964 3.7662 View CSV PDB
6.5 -0.5276 3.7662 View CSV PDB
7.0 -0.5407 3.7662 View CSV PDB
7.5 -0.5414 3.7662 View CSV PDB
8.0 -0.5354 3.7662 View CSV PDB
8.5 -0.5246 3.7662 View CSV PDB
9.0 -0.5095 3.7662 View CSV PDB