Project name: a82b924fb78757c

Status: done

Started: 2025-02-22 05:46:02
Chain sequence(s) A: MTSSDPQSHNVFVYGSILEPAVAAVILDRTADTVPAVLHGYHRYKLKGLPYPCIVSSDSGKVNGKVITGVSDAELNNFDVIEGNDYERVTVEVVRMDNSEKVKVETYVWVNKDDPRMYGEWDFEEWRVVHAEKFVETFRKMLEWNKNPNGKSMEEAVGSLLSSGD
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 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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a82b924fb78757c/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:03)
Show buried residues
Minimal score value
-3.6591
Maximal score value
1.1947
Average score
-1.2402
Total score value
-204.6313
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 0.9269
2 T A 0.0025
3 S A -0.6386
4 S A -1.3892
5 D A -2.4785
6 P A -2.1447
7 Q A -2.4391
8 S A -1.8553
9 H A -1.5268
10 N A -1.1016
11 V A 0.0000
12 F A 0.0000
13 V A 0.0000
14 Y A 0.0000
15 G A -0.3936
16 S A 0.0000
17 I A 0.0000
18 L A 0.0000
19 E A 0.0000
20 P A -0.4906
21 A A -0.5784
22 V A 0.0000
23 A A 0.0000
24 A A -1.0356
25 V A 0.0000
26 I A 0.0000
27 L A 0.0000
28 D A -2.3601
29 R A -1.7502
30 T A -1.1942
31 A A -1.3585
32 D A -1.9738
33 T A -1.0589
34 V A -0.6128
35 P A -0.5942
36 A A 0.0000
37 V A -1.1527
38 L A 0.0000
39 H A -2.0315
40 G A -1.7957
41 Y A -1.4253
42 H A -1.6120
43 R A -1.3141
44 Y A -0.9577
45 K A -1.4221
46 L A 0.0000
47 K A -2.0391
48 G A -1.7152
49 L A -0.6069
50 P A -0.0282
51 Y A -0.2012
52 P A 0.0000
53 C A 0.0000
54 I A 0.0000
55 V A 0.0000
56 S A -1.2166
57 S A -1.5417
58 D A -2.3568
59 S A -1.6968
60 G A -1.8862
61 K A -2.6760
62 V A 0.0000
63 N A -1.7374
64 G A 0.0000
65 K A -0.9002
66 V A 0.0000
67 I A 0.0000
68 T A -0.9832
69 G A -1.3341
70 V A 0.0000
71 S A -1.7574
72 D A -2.5219
73 A A -1.4751
74 E A -1.7344
75 L A 0.0000
76 N A -2.0959
77 N A -1.8477
78 F A 0.0000
79 D A -1.7399
80 V A -0.7868
81 I A 0.0000
82 E A -1.4746
83 G A -1.6910
84 N A -2.2498
85 D A -2.0444
86 Y A 0.0000
87 E A -2.4401
88 R A -1.4797
89 V A -0.3823
90 T A -0.6741
91 V A -1.1647
92 E A -2.3770
93 V A 0.0000
94 V A -1.9615
95 R A -1.9482
96 M A -1.3208
97 D A -2.3387
98 N A -2.8454
99 S A -2.2959
100 E A -3.3961
101 K A -3.1766
102 V A -2.2854
103 K A -2.4629
104 V A 0.0000
105 E A -0.8814
106 T A 0.0000
107 Y A 0.0000
108 V A -0.8134
109 W A 0.0000
110 V A -1.2850
111 N A -2.4389
112 K A -2.7790
113 D A -2.9425
114 D A 0.0000
115 P A -1.4404
116 R A -1.4427
117 M A -1.2290
118 Y A -0.3628
119 G A -1.2988
120 E A -2.2209
121 W A 0.0000
122 D A -3.1811
123 F A -2.1229
124 E A -2.7125
125 E A -2.4750
126 W A 0.0000
127 R A -1.3305
128 V A 0.8758
129 V A 1.1947
130 H A -0.0266
131 A A -1.1601
132 E A -2.0892
133 K A -1.6480
134 F A 0.0000
135 V A -2.0848
136 E A -3.0826
137 T A 0.0000
138 F A 0.0000
139 R A -3.5028
140 K A -2.9570
141 M A 0.0000
142 L A 0.0000
143 E A -3.6591
144 W A -3.0397
145 N A -2.8581
146 K A -3.5336
147 N A -3.2301
148 P A -2.8003
149 N A -2.6995
150 G A -2.0902
151 K A -3.0819
152 S A -2.3233
153 M A -2.1011
154 E A -2.8468
155 E A -3.1905
156 A A -2.4442
157 V A 0.0000
158 G A -1.2902
159 S A -0.7737
160 L A 0.0244
161 L A 0.0825
162 S A -0.3695
163 S A -0.5773
164 G A -1.4305
165 D A -2.3169
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 -0.9509 1.9574 View CSV PDB
4.5 -1.0591 1.9188 View CSV PDB
5.0 -1.1957 1.8741 View CSV PDB
5.5 -1.3392 1.8269 View CSV PDB
6.0 -1.4654 1.779 View CSV PDB
6.5 -1.5544 1.7308 View CSV PDB
7.0 -1.6003 1.6828 View CSV PDB
7.5 -1.6125 1.6353 View CSV PDB
8.0 -1.6036 1.5896 View CSV PDB
8.5 -1.5795 1.5488 View CSV PDB
9.0 -1.5404 1.518 View CSV PDB