Project name: 5ae99caf91c3a95

Status: done

Started: 2025-12-30 04:57:49
Chain sequence(s) A: VVLAALLQGVQAQVRLVESGGGLVQAGESLRLTCEASGIILSNNAVGWYRQAPGKERELVASITTGVSVNYPSAMERRFTISRDNAKNTAYLHMNNLKPEDTAIYICAAGTISAYLTGNYDHWGQGTQVTVSS
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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5ae99caf91c3a95/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.8113
Maximal score value
3.4014
Average score
-0.5726
Total score value
-76.1498
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 3.0435
2 V A 3.4014
3 L A 3.1115
4 A A 2.1521
5 A A 1.7469
6 L A 2.1315
7 L A 1.8701
8 Q A 0.1262
9 G A 0.1987
10 V A 0.7409
11 Q A -0.9573
12 A A -0.9674
13 Q A -1.7086
14 V A -1.4450
15 R A -2.2533
16 L A 0.0000
17 V A -0.2579
18 E A -0.7973
19 S A -0.8696
20 G A -0.9237
21 G A -0.8071
22 G A 0.0599
23 L A 0.9465
24 V A 0.0000
25 Q A -1.6221
26 A A -1.8493
27 G A -2.0275
28 E A -2.1513
29 S A -1.9979
30 L A -1.3614
31 R A -2.0114
32 L A 0.0000
33 T A 0.0000
34 C A 0.0000
35 E A -2.2083
36 A A -1.1014
37 S A -0.8309
38 G A -0.8288
39 I A 0.2472
40 I A 1.2385
41 L A 0.0000
42 S A -0.8457
43 N A -0.7377
44 N A -0.0043
45 A A 0.0000
46 V A 0.0000
47 G A 0.0000
48 W A 0.0000
49 Y A 0.0000
50 R A -1.5961
51 Q A -2.5210
52 A A -2.2178
53 P A -1.6986
54 G A -2.0240
55 K A -3.5038
56 E A -3.8113
57 R A -3.2197
58 E A -2.2616
59 L A -0.5661
60 V A 0.0000
61 A A 0.0000
62 S A 0.0000
63 I A 0.0000
64 T A 0.7272
65 T A -0.0340
66 G A 0.4755
67 V A 1.7057
68 S A 0.9039
69 V A 0.9963
70 N A -0.1580
71 Y A -0.6729
72 P A -0.6757
73 S A -1.1066
74 A A -0.8664
75 M A 0.0000
76 E A -2.9110
77 R A -3.1340
78 R A -2.4913
79 F A 0.0000
80 T A -1.1447
81 I A 0.0000
82 S A -0.1218
83 R A -1.0285
84 D A -2.2822
85 N A -1.9214
86 A A -1.3943
87 K A -2.5064
88 N A -1.6136
89 T A 0.0000
90 A A 0.0000
91 Y A -0.9222
92 L A 0.0000
93 H A -1.3396
94 M A 0.0000
95 N A -2.5067
96 N A -2.7010
97 L A 0.0000
98 K A -2.3870
99 P A -1.7277
100 E A -2.2140
101 D A 0.0000
102 T A -0.9637
103 A A 0.0000
104 I A -0.7894
105 Y A 0.0000
106 I A 0.0000
107 C A 0.0000
108 A A 0.0000
109 A A 0.0000
110 G A 0.0000
111 T A -0.0505
112 I A 1.2368
113 S A 0.7618
114 A A 0.0000
115 Y A 0.9893
116 L A 1.4658
117 T A 0.3612
118 G A -0.5839
119 N A -1.4463
120 Y A 0.0000
121 D A -2.1563
122 H A -1.4222
123 W A -0.6251
124 G A -0.8519
125 Q A -1.2637
126 G A -0.7788
127 T A -0.8730
128 Q A -1.2553
129 V A 0.0000
130 T A -0.3396
131 V A 0.0000
132 S A -0.7417
133 S A -0.8006
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 -0.4502 3.7606 View CSV PDB
4.5 -0.4954 3.7606 View CSV PDB
5.0 -0.552 3.7606 View CSV PDB
5.5 -0.6086 3.7606 View CSV PDB
6.0 -0.6544 3.7606 View CSV PDB
6.5 -0.6813 3.7606 View CSV PDB
7.0 -0.6881 3.7606 View CSV PDB
7.5 -0.681 3.7606 View CSV PDB
8.0 -0.6669 3.7606 View CSV PDB
8.5 -0.6491 3.7606 View CSV PDB
9.0 -0.6283 3.7606 View CSV PDB