Project name: 2370875f4a31f4c

Status: done

Started: 2025-02-21 23:17:08
Chain sequence(s) A: MGSEPTKVMVAVNASTIKDYPNPSISCKRAFEWTLEKIVRSNTSDFKILLLHVQVVDEDGFDDVDSIYASPEDFRDMRQSNKAKGLHLLEFFVNKCHEIGVGCEAWIKTGDPKDVICQEVKRVRPDFLVVGSRGLGRFQKVFVGTVSAFCVKHAECPVMTIKRNADETPSDPADD
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                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2370875f4a31f4c/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-4.2439
Maximal score value
1.9965
Average score
-1.099
Total score value
-192.3332
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 0.5274
2 G A -0.7563
3 S A -1.3737
4 E A -2.4299
5 P A -2.4393
6 T A -1.8042
7 K A -2.0006
8 V A 0.0000
9 M A 0.0000
10 V A 0.0000
11 A A -0.1925
12 V A 0.0000
13 N A -1.0907
14 A A -0.9183
15 S A -0.7465
16 T A -0.7386
17 I A -0.9325
18 K A -2.1926
19 D A -2.2725
20 Y A -0.7950
21 P A -1.2151
22 N A -0.8648
23 P A 0.0000
24 S A 0.0000
25 I A -0.7366
26 S A 0.0000
27 C A 0.0000
28 K A -0.8653
29 R A -1.1747
30 A A 0.0000
31 F A 0.0000
32 E A -1.3802
33 W A -1.3885
34 T A 0.0000
35 L A -1.5817
36 E A -2.8239
37 K A -2.1273
38 I A -1.0600
39 V A 0.0000
40 R A -2.7680
41 S A -1.9978
42 N A -2.1906
43 T A -1.5901
44 S A -1.8326
45 D A -2.8371
46 F A -1.8300
47 K A -1.8190
48 I A 0.0000
49 L A 0.0000
50 L A 0.0000
51 L A 0.0000
52 H A 0.0000
53 V A 0.0000
54 Q A -0.6218
55 V A 0.3100
56 V A -0.5946
57 D A -2.8139
58 E A -2.8241
59 D A -3.1251
60 G A -1.5383
61 F A -0.3406
62 D A -2.4649
63 D A -2.7684
64 V A -0.7745
65 D A -1.6171
66 S A 0.0967
67 I A 1.9965
68 Y A 0.9999
69 A A 0.3311
70 S A -0.7312
71 P A -1.7311
72 E A -3.2957
73 D A -2.4188
74 F A -2.1507
75 R A -4.1384
76 D A -4.2439
77 M A -2.8850
78 R A -4.0551
79 Q A -3.7461
80 S A -2.6822
81 N A -2.5101
82 K A -2.7016
83 A A -1.9503
84 K A -2.9613
85 G A 0.0000
86 L A -0.7254
87 H A -1.8468
88 L A 0.0000
89 L A 0.0000
90 E A -2.0570
91 F A -0.8320
92 F A 0.0000
93 V A -1.7749
94 N A -2.3219
95 K A -1.8092
96 C A 0.0000
97 H A -2.2332
98 E A -2.3676
99 I A -0.9369
100 G A -1.3115
101 V A 0.0000
102 G A -1.2614
103 C A -1.4394
104 E A -1.8258
105 A A -0.7661
106 W A -0.0569
107 I A 0.0936
108 K A -0.4831
109 T A -0.1644
110 G A -1.0095
111 D A -1.8619
112 P A -1.2170
113 K A -1.6849
114 D A -2.5513
115 V A 0.0000
116 I A 0.0000
117 C A -2.1615
118 Q A -2.9807
119 E A 0.0000
120 V A 0.0000
121 K A -3.4469
122 R A -3.1291
123 V A -2.2472
124 R A -3.4892
125 P A 0.0000
126 D A -2.3318
127 F A -1.1098
128 L A 0.0000
129 V A 0.0000
130 V A 0.0000
131 G A -0.8290
132 S A -0.9584
133 R A -1.2991
134 G A -1.0173
135 L A 0.0000
136 G A -1.0731
137 R A -1.5249
138 F A 0.1797
139 Q A -1.0071
140 K A -0.9918
141 V A 0.6155
142 F A 1.3344
143 V A 1.7469
144 G A 0.7902
145 T A 0.9033
146 V A 0.6158
147 S A 0.4746
148 A A 0.8364
149 F A 0.3052
150 C A 0.0000
151 V A 0.6889
152 K A -1.3334
153 H A -1.8181
154 A A -1.7088
155 E A -2.8664
156 C A -1.5447
157 P A -0.3465
158 V A 0.1703
159 M A 0.4486
160 T A -0.0705
161 I A 0.0000
162 K A -2.0292
163 R A 0.0000
164 N A -1.7817
165 A A -1.4784
166 D A -2.2538
167 E A -1.9627
168 T A -1.7029
169 P A -1.2681
170 S A -1.1662
171 D A -1.8264
172 P A -1.0287
173 A A -0.8458
174 D A -1.3046
175 D A -0.8750
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 -0.7167 4.8934 View CSV PDB
4.5 -0.8338 4.5048 View CSV PDB
5.0 -0.9796 3.9729 View CSV PDB
5.5 -1.1317 3.359 View CSV PDB
6.0 -1.2678 2.9905 View CSV PDB
6.5 -1.3721 2.8764 View CSV PDB
7.0 -1.4413 2.7629 View CSV PDB
7.5 -1.4837 2.6519 View CSV PDB
8.0 -1.5087 2.727 View CSV PDB
8.5 -1.5173 2.866 View CSV PDB
9.0 -1.5042 3.0045 View CSV PDB