Project name: 3e0b779781f5e4f

Status: done

Started: 2025-02-22 14:09:04
Chain sequence(s) A: MATIATGLNIATQRVFVTSENRPVCLAGPVHLNNSWNLGSRTTNRMMKLQPIKAAPEGGISDVVEKSIKEAQETCAGDPVSGECVAAWDEVEELSAAASHARDKKKADGSDPLEEYCKDNPETNECRTYDN
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 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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3e0b779781f5e4f/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-5.4329
Maximal score value
2.1614
Average score
-1.3955
Total score value
-182.8143
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 M A 1.0675
2 A A 0.3454
3 T A 0.5313
4 I A 1.6208
5 A A 0.8254
6 T A 1.0293
7 G A 0.7115
8 L A 1.0747
9 N A -0.1193
10 I A 1.2762
11 A A 0.3471
12 T A -0.4939
13 Q A -0.7530
14 R A -0.6322
15 V A 0.9300
16 F A 1.6199
17 V A 1.7784
18 T A 0.4136
19 S A -0.7413
20 E A -2.3173
21 N A -2.8142
22 R A -2.3377
23 P A -0.4793
24 V A 1.5490
25 C A 1.9503
26 L A 2.1614
27 A A 1.2351
28 G A 0.0294
29 P A -0.0179
30 V A 0.8913
31 H A -0.2206
32 L A 0.3516
33 N A -1.0996
34 N A -1.3234
35 S A -0.6019
36 W A 0.2859
37 N A -0.3954
38 L A 0.5707
39 G A -0.5341
40 S A -1.1177
41 R A -2.0488
42 T A -1.6318
43 T A -1.5995
44 N A -2.0009
45 R A -1.8950
46 M A 0.0240
47 M A 0.3514
48 K A -0.7491
49 L A 0.8054
50 Q A -0.6443
51 P A -0.1486
52 I A 0.9777
53 K A -0.9561
54 A A -0.5519
55 A A -0.5890
56 P A -1.7004
57 E A -2.2007
58 G A -1.6765
59 G A -1.0969
60 I A -0.7458
61 S A -1.2423
62 D A -2.6046
63 V A 0.0000
64 V A -2.3622
65 E A -3.1852
66 K A -3.7167
67 S A -3.1071
68 I A -2.7541
69 K A -4.0866
70 E A -3.9939
71 A A 0.0000
72 Q A -3.2324
73 E A -3.4672
74 T A -2.3818
75 C A 0.0000
76 A A -1.6913
77 G A -1.3183
78 D A -1.2967
79 P A -0.2322
80 V A 1.1775
81 S A -0.1209
82 G A -0.4740
83 E A -1.4998
84 C A 0.0000
85 V A 0.8852
86 A A -0.9768
87 A A -1.8992
88 W A -1.4244
89 D A -3.1390
90 E A -3.2374
91 V A 0.0000
92 E A -3.5616
93 E A -3.5334
94 L A -1.9459
95 S A -1.7544
96 A A -1.6969
97 A A -1.3327
98 A A 0.0000
99 S A -2.1270
100 H A -3.1121
101 A A -3.0956
102 R A -4.5608
103 D A -5.2856
104 K A -5.3411
105 K A -5.4329
106 K A -5.1832
107 A A -3.9238
108 D A -4.6133
109 G A -3.6583
110 S A -3.0336
111 D A -2.8493
112 P A -1.8216
113 L A -1.6392
114 E A -3.7998
115 E A -3.8622
116 Y A -2.0467
117 C A -3.3117
118 K A -3.5976
119 D A -3.3366
120 N A -3.0297
121 P A -3.1901
122 E A -3.5380
123 T A -2.8358
124 N A -3.2201
125 E A -3.1872
126 C A -2.9686
127 R A -3.0495
128 T A -1.5606
129 Y A -0.3504
130 D A -1.7814
131 N A -1.7848
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 -0.6511 3.6046 View CSV PDB
4.5 -0.8175 3.6046 View CSV PDB
5.0 -1.0264 3.6046 View CSV PDB
5.5 -1.2404 3.6046 View CSV PDB
6.0 -1.4221 3.6046 View CSV PDB
6.5 -1.5416 3.6046 View CSV PDB
7.0 -1.5923 3.6046 View CSV PDB
7.5 -1.5943 3.6046 View CSV PDB
8.0 -1.5701 3.6046 View CSV PDB
8.5 -1.5284 3.6623 View CSV PDB
9.0 -1.4684 3.9018 View CSV PDB