Project name: 39b3cbd4b152b72

Status: done

Started: 2026-03-30 03:34:43
Chain sequence(s) A: RPLMKPSMGTSSPTTSLVYRLKLDEDTGYCWDSLMQLQHCSGELILFFLNGETYIGPGCCSAIRTIGRKCWPTMIGVLGFTAQEGDMLQGYCDGNDSDNNGEDHALASSTLPLSVNFKTTVVRSSASPSNP
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 partially or entirely disordered. Average 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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/39b3cbd4b152b72/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-3.9129
Maximal score value
2.1994
Average score
-0.5363
Total score value
-70.2592
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 R A -1.4515
2 P A -0.3200
3 L A 0.9854
4 M A 0.5803
5 K A -0.8475
6 P A -0.5005
7 S A -0.3427
8 M A 0.3569
9 G A -0.1894
10 T A -0.1996
11 S A -0.3658
12 S A -0.4827
13 P A -0.0342
14 T A 0.0085
15 T A 0.1735
16 S A 0.8990
17 L A 2.0884
18 V A 2.1994
19 Y A 1.0887
20 R A -0.3024
21 L A 0.7466
22 K A -0.6421
23 L A 0.1059
24 D A -2.0275
25 E A -3.0065
26 D A -2.9842
27 T A -1.7968
28 G A -1.1352
29 Y A -0.2481
30 C A 0.0000
31 W A -0.1039
32 D A -1.2770
33 S A 0.0000
34 L A 0.0000
35 M A -0.5608
36 Q A -1.5234
37 L A 0.0000
38 Q A -1.1323
39 H A -1.6338
40 C A 0.0000
41 S A -0.6767
42 G A -0.4640
43 E A -0.0348
44 L A 0.0000
45 I A 1.4080
46 L A 1.4750
47 F A 0.0000
48 F A 0.8856
49 L A 1.4300
50 N A -0.3814
51 G A -0.5393
52 E A -1.2276
53 T A -0.0569
54 Y A 0.8130
55 I A 0.0000
56 G A -0.1744
57 P A -1.0743
58 G A -0.9354
59 C A 0.0000
60 C A -0.9115
61 S A -1.1474
62 A A 0.0000
63 I A 0.0000
64 R A -1.8466
65 T A -1.2911
66 I A 0.0000
67 G A -2.0770
68 R A -2.9227
69 K A -2.7477
70 C A 0.0000
71 W A -1.3630
72 P A -0.9629
73 T A -0.2652
74 M A 0.0000
75 I A 0.0000
76 G A 0.2126
77 V A 1.4061
78 L A 0.7508
79 G A 0.0971
80 F A 0.0000
81 T A -0.7650
82 A A -1.2632
83 Q A -1.8829
84 E A -1.4464
85 G A 0.0000
86 D A -2.2168
87 M A -1.1589
88 L A 0.0000
89 Q A -2.1199
90 G A -1.6646
91 Y A -1.3185
92 C A 0.0000
93 D A -2.9005
94 G A -2.4489
95 N A -2.7481
96 D A -3.5177
97 S A -3.0872
98 D A -3.9129
99 N A -3.6585
100 N A -3.3378
101 G A -3.2340
102 E A -3.8945
103 D A -3.2201
104 H A -2.0400
105 A A -0.5080
106 L A 1.0224
107 A A 0.5508
108 S A 0.3063
109 S A 0.2387
110 T A 0.6493
111 L A 1.6820
112 P A 1.3974
113 L A 2.0702
114 S A 1.4178
115 V A 1.8117
116 N A 0.1348
117 F A 0.9365
118 K A -0.7316
119 T A 0.2553
120 T A 0.7572
121 V A 1.7187
122 V A 1.5995
123 R A -0.6067
124 S A -0.4842
125 S A -0.6652
126 A A -0.4901
127 S A -0.5958
128 P A -0.8066
129 S A -1.0657
130 N A -1.5850
131 P A -0.9355
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0209 3.4106 View CSV PDB
4.5 -0.1006 3.4106 View CSV PDB
5.0 -0.195 3.4106 View CSV PDB
5.5 -0.289 3.4106 View CSV PDB
6.0 -0.3699 3.4106 View CSV PDB
6.5 -0.4321 3.4106 View CSV PDB
7.0 -0.478 3.4106 View CSV PDB
7.5 -0.5142 3.4106 View CSV PDB
8.0 -0.5442 3.5335 View CSV PDB
8.5 -0.565 3.7753 View CSV PDB
9.0 -0.5711 4.0116 View CSV PDB