Project name: 6d5bab6eae024ef

Status: done

Started: 2025-02-22 17:02:15
Chain sequence(s) A: MQYYENREKDYYEVAQGQRNGYGQSQSHNHEGYGQSQSRGGYGQIHNREGYNQNREGYSQSQSRPVYGLSPTLNHRSHGGFLDGLFKGQNGQKGQSGLGTFLGQHKSQEAKKSQGHGKLLGQHDQKKTHETNSGLNGLGMFINNGEKKHRRKSEHKKKNKDGHGSGNESGSSSGSDSD
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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d5bab6eae024ef/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-4.2727
Maximal score value
2.9854
Average score
-1.564
Total score value
-278.3959
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 1.0144
2 Q A -0.0419
3 Y A 0.7886
4 Y A -0.0549
5 E A -2.7613
6 N A -3.7674
7 R A -4.0909
8 E A -4.1618
9 K A -3.9822
10 D A -3.0000
11 Y A -0.5126
12 Y A -0.0989
13 E A -1.7500
14 V A 0.3844
15 A A -0.4515
16 Q A -2.0371
17 G A -2.2752
18 Q A -2.9793
19 R A -3.4485
20 N A -2.7029
21 G A -1.4265
22 Y A 0.0084
23 G A -0.9077
24 Q A -1.5756
25 S A -1.6562
26 Q A -2.0913
27 S A -1.9263
28 H A -2.2628
29 N A -2.8939
30 H A -2.7891
31 E A -2.5244
32 G A -1.3228
33 Y A 0.0700
34 G A -0.7561
35 Q A -1.5906
36 S A -1.8224
37 Q A -2.2578
38 S A -1.9311
39 R A -2.6563
40 G A -1.5926
41 G A -0.7944
42 Y A 0.6793
43 G A -0.2715
44 Q A -0.5677
45 I A 0.4762
46 H A -1.6857
47 N A -2.7555
48 R A -3.3917
49 E A -3.1807
50 G A -1.7765
51 Y A -0.4406
52 N A -2.0625
53 Q A -2.6730
54 N A -3.5252
55 R A -3.7601
56 E A -3.0101
57 G A -1.4676
58 Y A 0.0100
59 S A -0.9698
60 Q A -1.4394
61 S A -1.5721
62 Q A -2.3609
63 S A -1.7295
64 R A -1.7926
65 P A -0.0302
66 V A 1.8931
67 Y A 1.9630
68 G A 1.3200
69 L A 1.7793
70 S A 0.9372
71 P A 0.0136
72 T A -0.1301
73 L A 0.0629
74 N A -1.7732
75 H A -2.4919
76 R A -2.8640
77 S A -1.7784
78 H A -1.8526
79 G A -1.4444
80 G A -0.6592
81 F A 1.7031
82 L A 1.0749
83 D A -0.9473
84 G A -0.2193
85 L A 1.2745
86 F A 0.7689
87 K A -1.9147
88 G A -2.3946
89 Q A -2.2486
90 N A -2.8339
91 G A -2.9039
92 Q A -3.1811
93 K A -3.1337
94 G A -2.4326
95 Q A -2.0258
96 S A -0.9212
97 G A -0.1280
98 L A 1.3613
99 G A 0.9214
100 T A 1.0840
101 F A 2.4475
102 L A 1.8061
103 G A -0.2841
104 Q A -1.8529
105 H A -2.5312
106 K A -3.1444
107 S A -2.4885
108 Q A -2.9015
109 E A -3.3774
110 A A -2.5034
111 K A -3.4079
112 K A -3.2571
113 S A -2.3911
114 Q A -2.4537
115 G A -2.1725
116 H A -1.9628
117 G A -1.4497
118 K A -1.1367
119 L A 1.0161
120 L A 1.3302
121 G A -0.3441
122 Q A -1.7853
123 H A -2.8304
124 D A -3.5488
125 Q A -3.5542
126 K A -3.6015
127 K A -3.0901
128 T A -2.2083
129 H A -2.4269
130 E A -2.6601
131 T A -1.9704
132 N A -1.8250
133 S A -1.1360
134 G A -0.7153
135 L A 0.5220
136 N A -0.6809
137 G A 0.0322
138 L A 1.5980
139 G A 1.4543
140 M A 2.5512
141 F A 2.9854
142 I A 2.1423
143 N A -0.5720
144 N A -1.9747
145 G A -2.7248
146 E A -3.9154
147 K A -4.1606
148 K A -4.2330
149 H A -4.0116
150 R A -4.2727
151 R A -4.0468
152 K A -3.6843
153 S A -2.5704
154 E A -3.3374
155 H A -3.2011
156 K A -3.7988
157 K A -4.0682
158 K A -4.1079
159 N A -3.8205
160 K A -3.6989
161 D A -3.5633
162 G A -2.4742
163 H A -1.9469
164 G A -1.4095
165 S A -1.4326
166 G A -1.8499
167 N A -2.6858
168 E A -2.8593
169 S A -1.6781
170 G A -1.2756
171 S A -0.6403
172 S A -0.6267
173 S A -0.6717
174 G A -1.1092
175 S A -1.4064
176 D A -2.4496
177 S A -2.0116
178 D A -2.2520
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 -1.7415 6.1422 View CSV PDB
4.5 -1.8084 6.1422 View CSV PDB
5.0 -1.8849 6.1422 View CSV PDB
5.5 -1.9452 6.1422 View CSV PDB
6.0 -1.965 6.1422 View CSV PDB
6.5 -1.9376 6.1422 View CSV PDB
7.0 -1.8779 6.1422 View CSV PDB
7.5 -1.8042 6.1422 View CSV PDB
8.0 -1.7256 6.1422 View CSV PDB
8.5 -1.6436 6.1422 View CSV PDB
9.0 -1.5573 6.1422 View CSV PDB