Project name: d03e5e42af5c2cd

Status: done

Started: 2025-02-22 15:54:05
Chain sequence(s) A: DFVLDNEGNPLSNGGTYYILSDITAFGGIRAAPTGNERCPLTVVQSRNELDKGIGTIISSPFRIRFIAEGNPLRLKFDSFAVIMLCVGIPTEWSVVEDLPEGPAVKIGENKDAVDGWFRIERVSDDEFNNYKLVFCTQQAEDDKCGDIGISIDHDDGTRRLVVSKNKPLVVQFQKVDKESL
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 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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d03e5e42af5c2cd/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)
Show buried residues
Minimal score value
-4.3214
Maximal score value
3.3818
Average score
-0.8809
Total score value
-159.4464
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 D A -1.5753
2 F A -0.0815
3 V A 0.0000
4 L A -0.8463
5 D A 0.0000
6 N A -2.1545
7 E A -2.8308
8 G A -2.0497
9 N A -1.9479
10 P A -1.0075
11 L A 0.0000
12 S A -0.7736
13 N A -0.9180
14 G A -1.0277
15 G A -0.5937
16 T A -0.8670
17 Y A 0.0000
18 Y A -0.3848
19 I A 0.0000
20 L A -0.4532
21 S A -0.1488
22 D A 0.0207
23 I A 0.7548
24 T A 0.1262
25 A A -0.3551
26 F A -0.9324
27 G A 0.0000
28 G A 0.0000
29 I A 0.0000
30 R A -0.8852
31 A A 0.0000
32 A A -0.4895
33 P A -0.9994
34 T A 0.0000
35 G A -1.9147
36 N A -2.1463
37 E A -1.9846
38 R A -1.9863
39 C A 0.0000
40 P A -0.1469
41 L A -0.4048
42 T A 0.0000
43 V A 0.0000
44 V A 0.0000
45 Q A 0.0000
46 S A 0.0000
47 R A -2.5682
48 N A -2.5233
49 E A -2.0245
50 L A -0.3836
51 D A -1.5120
52 K A -1.4443
53 G A -0.9895
54 I A -0.4585
55 G A -0.6590
56 T A 0.0000
57 I A -0.5140
58 I A 0.0000
59 S A -0.8156
60 S A 0.0000
61 P A -0.0550
62 F A 0.5678
63 R A -1.1577
64 I A -0.5465
65 R A -1.7422
66 F A -0.6018
67 I A 0.0000
68 A A -0.5977
69 E A -1.1772
70 G A -1.1561
71 N A -0.3687
72 P A -0.3183
73 L A 0.0000
74 R A -1.9314
75 L A 0.0000
76 K A -1.5377
77 F A 0.0000
78 D A -0.6928
79 S A -0.3278
80 F A 0.4717
81 A A 1.2994
82 V A 2.5640
83 I A 3.3818
84 M A 3.2389
85 L A 2.6485
86 C A 0.0000
87 V A 2.9898
88 G A 0.9168
89 I A 0.5642
90 P A -0.4738
91 T A -0.8003
92 E A -1.4997
93 W A 0.0000
94 S A -1.3319
95 V A 0.0000
96 V A 0.0000
97 E A -2.8033
98 D A -2.6965
99 L A -1.2936
100 P A -0.8054
101 E A -0.6455
102 G A -0.9429
103 P A -1.1700
104 A A 0.0000
105 V A 0.0000
106 K A 0.0000
107 I A 0.0000
108 G A -1.2110
109 E A -2.6338
110 N A -2.7342
111 K A -3.2743
112 D A -3.7319
113 A A -2.6064
114 V A -1.7154
115 D A -2.3156
116 G A -1.5625
117 W A -0.7644
118 F A 0.0000
119 R A -0.9200
120 I A 0.0000
121 E A -1.5574
122 R A -1.4069
123 V A -0.4166
124 S A -1.2344
125 D A -2.3198
126 D A -1.8831
127 E A -1.7467
128 F A -0.1771
129 N A -0.9576
130 N A 0.0000
131 Y A 0.0000
132 K A -0.7713
133 L A 0.0000
134 V A 0.0000
135 F A 0.0000
136 C A 0.0000
137 T A -2.1302
138 Q A -2.7144
139 Q A -2.8971
140 A A -3.1422
141 E A -4.2280
142 D A -4.3214
143 D A -4.0014
144 K A -3.7697
145 C A -2.1287
146 G A -1.2615
147 D A -1.5487
148 I A 0.0000
149 G A 0.0000
150 I A -0.0508
151 S A 0.1049
152 I A 0.0975
153 D A -1.3319
154 H A -2.1150
155 D A -2.9191
156 D A -2.4966
157 G A -1.6488
158 T A -1.2105
159 R A -0.4611
160 R A -0.0860
161 L A 0.0000
162 V A 0.0000
163 V A -0.6221
164 S A -1.6249
165 K A -2.7730
166 N A -2.9205
167 K A -2.7305
168 P A -1.4225
169 L A 0.0000
170 V A -0.2749
171 V A 0.0000
172 Q A -0.3271
173 F A 0.0000
174 Q A -1.7624
175 K A -2.2196
176 V A -1.6223
177 D A -3.0504
178 K A -3.0732
179 E A -2.8133
180 S A -1.3105
181 L A 0.2291
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 -0.4403 4.2973 View CSV PDB
4.5 -0.5425 4.2973 View CSV PDB
5.0 -0.6669 4.2973 View CSV PDB
5.5 -0.7954 4.2973 View CSV PDB
6.0 -0.9097 4.2973 View CSV PDB
6.5 -0.9969 4.2973 View CSV PDB
7.0 -1.0544 4.2973 View CSV PDB
7.5 -1.0898 4.2973 View CSV PDB
8.0 -1.1104 4.2973 View CSV PDB
8.5 -1.1167 4.2973 View CSV PDB
9.0 -1.1059 4.2973 View CSV PDB