Project name: e8e85e41e927039

Status: done

Started: 2025-02-21 23:41:08
Chain sequence(s) A: MEEVKKDVYSVWALPDEESEPRFKKLMEALRSEFTGPRFVPHVTVAVSAYLTADEAKKMFESACDGLKAYTATVDRVSTGTFFFQCVFLLLQTTPEVMEAGEHCKNHFNCSTTTPYMPHLSLLYAELTEEEKKNAQEKAYTLDSSLDGLSFRLNRLALCKTDTEDKTLETWETVAVCNLNP
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 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                                          (00:03:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8e85e41e927039/tmp/folded.pdb                (00:03:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)
Show buried residues
Minimal score value
-4.3226
Maximal score value
1.6985
Average score
-1.0439
Total score value
-188.9486
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 -0.0604
2 E A -1.9462
3 E A -2.2239
4 V A -0.6884
5 K A -2.1929
6 K A -1.9696
7 D A -0.8934
8 V A 0.2925
9 Y A 0.0000
10 S A 0.0000
11 V A 0.0000
12 W A 0.0000
13 A A 0.0000
14 L A 0.0000
15 P A 0.0000
16 D A -2.3706
17 E A -3.1641
18 E A -3.1474
19 S A -2.2112
20 E A -2.1799
21 P A -2.1416
22 R A -2.1412
23 F A 0.0000
24 K A -2.3322
25 K A -2.7196
26 L A 0.0000
27 M A 0.0000
28 E A -2.5838
29 A A -1.6136
30 L A 0.0000
31 R A -2.3170
32 S A -1.7087
33 E A -2.2917
34 F A -1.6301
35 T A -1.4644
36 G A -1.5134
37 P A -1.6637
38 R A -2.2007
39 F A -0.6000
40 V A 0.4374
41 P A 0.0000
42 H A 0.0000
43 V A 0.0000
44 T A 0.2936
45 V A 0.0000
46 A A 0.0000
47 V A 1.0698
48 S A 0.5316
49 A A 0.6585
50 Y A 0.4563
51 L A 0.0000
52 T A -1.3374
53 A A -1.6876
54 D A -3.0391
55 E A -2.5356
56 A A 0.0000
57 K A -2.7551
58 K A -3.4144
59 M A -2.3107
60 F A 0.0000
61 E A -2.8984
62 S A -2.1867
63 A A 0.0000
64 C A 0.0000
65 D A -2.9687
66 G A -2.0052
67 L A 0.0000
68 K A -2.1421
69 A A -1.6058
70 Y A 0.0000
71 T A -0.9209
72 A A 0.0000
73 T A -1.4020
74 V A 0.0000
75 D A -3.0775
76 R A -3.0748
77 V A 0.0000
78 S A 0.0000
79 T A -0.6764
80 G A 0.1765
81 T A 0.3321
82 F A 1.6985
83 F A 0.4992
84 F A 0.4863
85 Q A 0.3636
86 C A 0.0000
87 V A 0.0000
88 F A 0.0000
89 L A 0.0000
90 L A -1.0289
91 L A 0.0000
92 Q A -1.3607
93 T A -0.8109
94 T A -0.9191
95 P A -1.3327
96 E A -2.1439
97 V A 0.0000
98 M A -1.5224
99 E A -2.9512
100 A A 0.0000
101 G A 0.0000
102 E A -3.1127
103 H A -2.2349
104 C A 0.0000
105 K A -2.3332
106 N A -2.4978
107 H A -2.1035
108 F A 0.0000
109 N A -1.7932
110 C A 0.0000
111 S A -0.7269
112 T A -0.3082
113 T A -0.2088
114 T A -0.1389
115 P A -0.0518
116 Y A 0.0501
117 M A 0.4179
118 P A 0.0000
119 H A -0.3574
120 L A 0.0000
121 S A 0.0000
122 L A 0.0000
123 L A 0.0000
124 Y A 0.0000
125 A A 0.0000
126 E A -1.7458
127 L A -1.8322
128 T A -2.5603
129 E A -3.8448
130 E A -4.0611
131 E A -3.7320
132 K A -3.6152
133 K A -4.3226
134 N A -3.7193
135 A A 0.0000
136 Q A -2.7089
137 E A -2.9266
138 K A -1.9172
139 A A 0.0000
140 Y A -0.8645
141 T A -0.2966
142 L A 0.2882
143 D A -0.5357
144 S A -0.6550
145 S A -0.9619
146 L A 0.0000
147 D A -3.0540
148 G A -2.1316
149 L A -1.1904
150 S A -0.9956
151 F A 0.0000
152 R A -2.0556
153 L A 0.0000
154 N A 0.0000
155 R A -1.0505
156 L A 0.0000
157 A A 0.0000
158 L A 0.0000
159 C A 0.0000
160 K A -0.9620
161 T A 0.0000
162 D A -2.4469
163 T A -1.6682
164 E A -2.6484
165 D A -2.4152
166 K A -2.3496
167 T A -1.9084
168 L A 0.0000
169 E A -2.6765
170 T A -2.0517
171 W A -1.7638
172 E A -2.1559
173 T A -0.2970
174 V A 0.4728
175 A A 0.6707
176 V A 1.4926
177 C A -0.3104
178 N A -1.5692
179 L A 0.0000
180 N A -2.3970
181 P A -1.2940
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 -0.8126 4.5298 View CSV PDB
4.5 -0.9297 4.4611 View CSV PDB
5.0 -1.0793 4.3806 View CSV PDB
5.5 -1.2345 4.301 View CSV PDB
6.0 -1.365 4.235 View CSV PDB
6.5 -1.4453 4.1929 View CSV PDB
7.0 -1.4697 4.1731 View CSV PDB
7.5 -1.4537 4.1657 View CSV PDB
8.0 -1.4162 4.1632 View CSV PDB
8.5 -1.367 4.1624 View CSV PDB
9.0 -1.3098 4.1622 View CSV PDB