Project name: 412f1b503149816

Status: done

Started: 2025-02-22 09:06:10
Chain sequence(s) A: MPNWGGGNKCGACGRTVYHAEEVQCDGRSFHRCCFLCMVCRKNLDSTTVAIHDAEVYCKSCYGKKYGPKGYGYGQGAGTLNMDRGERLGIKPESSPSPHRPTTNPNTSKFAQKFGGAEKCSRCGDSVYAAEKVIGAGKPWHKNCFRCAKCGKSLESTTLTEKEGEIYCKGCYAKNFGPKGFGYGQGAGALVHAQ
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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/412f1b503149816/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)
Show buried residues
Minimal score value
-3.4619
Maximal score value
2.0722
Average score
-1.055
Total score value
-204.6683
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 0.7578
2 P A -0.0769
3 N A -0.7391
4 W A 0.2726
5 G A -0.5892
6 G A -1.2089
7 G A -1.5172
8 N A -2.6811
9 K A -3.0543
10 C A 0.0000
11 G A -1.5093
12 A A -0.6064
13 C A -0.8368
14 G A -1.8298
15 R A -2.5812
16 T A -2.0625
17 V A 0.0000
18 Y A -0.2684
19 H A -1.0629
20 A A -0.7545
21 E A -1.5772
22 E A -1.7993
23 V A -1.4240
24 Q A -2.3884
25 C A -1.6220
26 D A -2.2973
27 G A -1.8155
28 R A -2.1550
29 S A 0.0000
30 F A 0.0000
31 H A -1.5366
32 R A -2.1672
33 C A -0.4276
34 C A -0.4010
35 F A 0.0000
36 L A -1.2600
37 C A 0.0000
38 M A -0.4624
39 V A 0.0569
40 C A -0.7425
41 R A -2.4064
42 K A -2.8957
43 N A -2.5386
44 L A 0.0000
45 D A -1.4499
46 S A -0.6812
47 T A -0.5655
48 T A -0.9046
49 V A -0.4540
50 A A -0.5414
51 I A -0.7214
52 H A -1.1074
53 D A -2.0221
54 A A -1.4961
55 E A -1.1448
56 V A 0.0000
57 Y A 0.0000
58 C A -1.2910
59 K A -1.8591
60 S A -1.2992
61 C A 0.0000
62 Y A -0.8276
63 G A -1.4493
64 K A -2.5782
65 K A -2.1537
66 Y A -0.7020
67 G A -1.1524
68 P A -1.0341
69 K A -1.9949
70 G A -0.4843
71 Y A 0.9649
72 G A 0.6796
73 Y A 0.8902
74 G A -0.0666
75 Q A -1.0969
76 G A -0.7158
77 A A -0.3122
78 G A -0.5170
79 T A 0.0791
80 L A 1.0830
81 N A -0.5834
82 M A -0.3391
83 D A -2.0001
84 R A -3.4619
85 G A -2.4054
86 E A -2.9844
87 R A -2.5453
88 L A -0.5487
89 G A -0.8040
90 I A -0.0716
91 K A -1.6152
92 P A -1.6717
93 E A -2.3876
94 S A -1.5048
95 S A -0.9184
96 P A -0.8644
97 S A -0.9903
98 P A -1.3395
99 H A -2.1532
100 R A -2.5610
101 P A -1.5848
102 T A -1.2515
103 T A -1.3699
104 N A -1.8692
105 P A -1.6736
106 N A -2.1037
107 T A -1.2528
108 S A -1.0224
109 K A -1.2889
110 F A 0.4754
111 A A -0.3501
112 Q A -1.4284
113 K A -1.1738
114 F A 0.4650
115 G A -0.4722
116 G A -1.0769
117 A A -0.9207
118 E A -1.9716
119 K A -2.8740
120 C A 0.0000
121 S A -1.9131
122 R A -2.0153
123 C A -0.8920
124 G A -1.6311
125 D A -1.8672
126 S A -1.6098
127 V A 0.0000
128 Y A 0.1065
129 A A -0.1350
130 A A -0.6910
131 E A -2.0857
132 K A -1.4660
133 V A -0.4957
134 I A 0.8944
135 G A 0.0000
136 A A -0.6132
137 G A -0.3988
138 K A -0.8449
139 P A -0.9505
140 W A 0.0000
141 H A -2.1746
142 K A -3.1348
143 N A -2.6102
144 C A -1.8440
145 F A 0.0000
146 R A -2.8322
147 C A 0.0000
148 A A -1.7347
149 K A -2.1905
150 C A -1.5136
151 G A -1.9029
152 K A -2.6506
153 S A -2.3625
154 L A 0.0000
155 E A -2.2368
156 S A -0.6328
157 T A -0.8955
158 T A -1.0867
159 L A -1.1021
160 T A -1.1844
161 E A -2.4809
162 K A -2.0563
163 E A -2.7591
164 G A -2.4504
165 E A -2.9322
166 I A 0.0000
167 Y A 0.0000
168 C A -1.9340
169 K A -1.9162
170 G A -1.2008
171 C A 0.0000
172 Y A -0.8922
173 A A -1.1430
174 K A -2.0804
175 N A -1.2214
176 F A 0.1487
177 G A -0.8831
178 P A -1.0156
179 K A -1.7205
180 G A -0.3709
181 F A 1.3030
182 G A 0.4789
183 Y A 0.9866
184 G A -0.3886
185 Q A -1.4408
186 G A -1.0053
187 A A -0.5344
188 G A -0.0725
189 A A 0.8300
190 L A 2.0722
191 V A 1.8924
192 H A 0.0477
193 A A -0.3880
194 Q A -1.2160
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 -0.9589 3.8616 View CSV PDB
4.5 -1.0063 3.8651 View CSV PDB
5.0 -1.0632 3.8753 View CSV PDB
5.5 -1.1106 3.9029 View CSV PDB
6.0 -1.1245 3.9631 View CSV PDB
6.5 -1.0911 4.0605 View CSV PDB
7.0 -1.0176 4.1827 View CSV PDB
7.5 -0.9213 4.3157 View CSV PDB
8.0 -0.8147 4.4523 View CSV PDB
8.5 -0.7028 4.5893 View CSV PDB
9.0 -0.5869 4.7237 View CSV PDB