Project name: 96c5663f9075089

Status: done

Started: 2025-02-22 14:38:11
Chain sequence(s) A: MASYQNRPGGQATDEYGNPIQQQYDEYGNPMGGGGYGTGGGGGATGGQGYGTGGQGYGSGGQGYGTGGQGYGTGTGTEGFGTGGGARHHGQEQLHKESGGGLGGMLHRSGSGSSSSSEDDGQGGRRKKGITQKIKEKLPGHHDQSGQAQAMGGMGSGYDAGGYGGEHHEKKGMMDKIKEKLPGGGR
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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/96c5663f9075089/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-4.2868
Maximal score value
1.1839
Average score
-1.3666
Total score value
-254.1809
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 1.1839
2 A A 0.6579
3 S A 0.1914
4 Y A 0.1257
5 Q A -1.7797
6 N A -2.6149
7 R A -3.0548
8 P A -2.1229
9 G A -1.7507
10 G A -1.8968
11 Q A -1.6115
12 A A -0.9073
13 T A -1.0983
14 D A -1.3899
15 E A -1.6740
16 Y A -0.1786
17 G A -0.9247
18 N A -1.3264
19 P A -1.0146
20 I A -0.4994
21 Q A -1.2471
22 Q A -1.2214
23 Q A -1.3835
24 Y A -0.4052
25 D A -0.8202
26 E A -1.4317
27 Y A 0.0913
28 G A -0.6576
29 N A -1.2037
30 P A -0.9980
31 M A -0.3695
32 G A -0.8556
33 G A -0.9427
34 G A -0.7026
35 G A -0.4035
36 Y A 0.6093
37 G A -0.3283
38 T A -0.3983
39 G A -0.8618
40 G A -1.1894
41 G A -1.1645
42 G A -1.0997
43 G A -0.9281
44 A A -0.5966
45 T A -0.7891
46 G A -1.1597
47 G A -1.2705
48 Q A -1.5184
49 G A -0.7820
50 Y A 0.4246
51 G A -0.3843
52 T A -0.3312
53 G A -1.0118
54 G A -1.3405
55 Q A -1.4722
56 G A -0.7436
57 Y A 0.4083
58 G A -0.3721
59 S A -0.6737
60 G A -1.1901
61 G A -1.3674
62 Q A -1.5174
63 G A -0.7707
64 Y A 0.3928
65 G A -0.3748
66 T A -0.4834
67 G A -1.0806
68 G A -1.3404
69 Q A -1.5044
70 G A -0.7809
71 Y A 0.4275
72 G A -0.3203
73 T A -0.3377
74 G A -0.6564
75 T A -0.8370
76 G A -1.3188
77 T A -1.1702
78 E A -1.7581
79 G A -0.6491
80 F A 0.8914
81 G A -0.1435
82 T A -0.2602
83 G A -0.7338
84 G A -1.2007
85 G A -1.4401
86 A A -1.5844
87 R A -2.7623
88 H A -2.7013
89 H A -2.5536
90 G A -2.4220
91 Q A -2.7710
92 E A -2.9226
93 Q A -2.0329
94 L A -0.7223
95 H A -1.9374
96 K A -2.9002
97 E A -3.0057
98 S A -1.9869
99 G A -1.4610
100 G A -0.8953
101 G A -0.2813
102 L A 0.9400
103 G A 0.2924
104 G A 0.4568
105 M A 1.0847
106 L A 0.8016
107 H A -1.0282
108 R A -1.9727
109 S A -1.5389
110 G A -1.4687
111 S A -1.0049
112 G A -0.8467
113 S A -0.6964
114 S A -0.6020
115 S A -0.7082
116 S A -1.1160
117 S A -1.9748
118 E A -3.4410
119 D A -3.9959
120 D A -3.8637
121 G A -2.8805
122 Q A -2.8460
123 G A -2.6809
124 G A -2.7749
125 R A -4.0108
126 R A -4.2868
127 K A -3.8356
128 K A -3.2071
129 G A -1.6563
130 I A 0.2719
131 T A -0.7366
132 Q A -2.3425
133 K A -2.3852
134 I A -1.2450
135 K A -2.9621
136 E A -3.6911
137 K A -2.9573
138 L A -1.4648
139 P A -1.4830
140 G A -1.9854
141 H A -3.0271
142 H A -2.9631
143 D A -3.3860
144 Q A -3.0127
145 S A -2.0594
146 G A -1.9238
147 Q A -1.9734
148 A A -1.2392
149 Q A -1.2898
150 A A -0.2441
151 M A 0.5851
152 G A -0.0851
153 G A -0.1308
154 M A 0.4871
155 G A -0.2188
156 S A -0.2878
157 G A -0.3522
158 Y A 0.0554
159 D A -1.4463
160 A A -0.8395
161 G A -0.7231
162 G A -0.3963
163 Y A 0.3649
164 G A -0.9553
165 G A -1.7725
166 E A -3.0241
167 H A -3.5705
168 H A -3.7298
169 E A -3.7876
170 K A -3.4212
171 K A -3.6102
172 G A -2.4398
173 M A -1.6324
174 M A -2.0497
175 D A -3.7025
176 K A -3.1811
177 I A -1.3942
178 K A -3.0702
179 E A -3.6451
180 K A -2.7207
181 L A -0.6417
182 P A -0.9331
183 G A -1.4429
184 G A -1.8038
185 G A -1.7703
186 R A -2.2589
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 -0.9711 4.0006 View CSV PDB
4.5 -1.0365 3.9114 View CSV PDB
5.0 -1.1139 3.7951 View CSV PDB
5.5 -1.1815 3.6709 View CSV PDB
6.0 -1.2162 3.558 View CSV PDB
6.5 -1.2091 3.4755 View CSV PDB
7.0 -1.1717 3.4307 View CSV PDB
7.5 -1.1198 3.4123 View CSV PDB
8.0 -1.0615 3.4058 View CSV PDB
8.5 -0.9982 3.4037 View CSV PDB
9.0 -0.9296 3.403 View CSV PDB