Project name: c64df33472c8c12

Status: done

Started: 2025-05-08 05:18:37
Chain sequence(s) A: MAALMQKLMTVEEKKFLAESVFSVEEKKFLLDAVATLEEKKFLMDFVASLEEKKFLMEKLSTIEEKKFLVDTIYSIEEKKKLMEIIILLEEKKLLYDKMFRVEEKKMLYDLLVELEEKKSLFEKLVYVEEKKYLFEPVVFVEEKKYLLDVLTLLEEKKYLLEFVVTIEEKKYLMGFIASLEEKKYLYTQMVSV
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                                          (00:08:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c64df33472c8c12/tmp/folded.pdb                (00:08:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:17)
Show buried residues
Minimal score value
-3.7317
Maximal score value
2.4528
Average score
-0.7216
Total score value
-139.2665
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 1.1398
2 A A 0.0000
3 A A 0.0000
4 L A 0.2548
5 M A 0.0000
6 Q A 0.1379
7 K A -0.2066
8 L A 0.0000
9 M A 0.0000
10 T A 0.0000
11 V A 0.6544
12 E A -0.7798
13 E A 0.0000
14 K A 0.0000
15 K A -1.4362
16 F A -0.9328
17 L A 0.0000
18 A A 0.0000
19 E A -1.5059
20 S A -0.0452
21 V A 1.5242
22 F A 0.2414
23 S A -0.1997
24 V A 0.0883
25 E A -1.6629
26 E A -1.4869
27 K A -1.3285
28 K A -2.0911
29 F A -0.0692
30 L A 0.0000
31 L A -0.6071
32 D A -1.5229
33 A A -0.2778
34 V A 0.0000
35 A A -0.4023
36 T A -0.8107
37 L A -0.0833
38 E A -0.3706
39 E A -1.0662
40 K A -1.2321
41 K A -0.5404
42 F A -0.3982
43 L A 0.0000
44 M A -0.3695
45 D A 0.0000
46 F A 0.0000
47 V A 0.0000
48 A A 0.0000
49 S A 0.0000
50 L A -1.0706
51 E A -1.8964
52 E A -1.4446
53 K A -1.3241
54 K A -1.9839
55 F A -0.2638
56 L A -0.8647
57 M A -1.1506
58 E A -2.2052
59 K A -1.8826
60 L A -1.2379
61 S A -1.1820
62 T A -0.8940
63 I A 0.0700
64 E A -1.6622
65 E A -1.6541
66 K A -1.9353
67 K A -1.9059
68 F A 0.0388
69 L A 0.0443
70 V A -0.5552
71 D A -1.1824
72 T A -0.1536
73 I A 0.2504
74 Y A 0.5083
75 S A -0.2405
76 I A -0.3035
77 E A -2.3491
78 E A -2.0209
79 K A -1.7802
80 K A -2.8102
81 K A -2.3011
82 L A 0.0000
83 M A -0.4208
84 E A -1.3943
85 I A 0.0000
86 I A 0.3375
87 I A 0.2727
88 L A -0.0690
89 L A 0.0000
90 E A -1.9660
91 E A -2.0177
92 K A -1.9283
93 K A -1.9139
94 L A -0.9864
95 L A -0.2450
96 Y A -1.1848
97 D A -2.1167
98 K A -1.5186
99 M A 0.3967
100 F A -0.0058
101 R A -1.9418
102 V A -1.2111
103 E A -2.2260
104 E A -2.0692
105 K A -2.2602
106 K A -2.4538
107 M A -1.0186
108 L A 0.0000
109 Y A -0.5987
110 D A -1.5293
111 L A -0.4549
112 L A 0.0000
113 V A -1.3529
114 E A -2.3926
115 L A -1.5025
116 E A -2.5684
117 E A -3.1156
118 K A -2.6564
119 K A 0.0000
120 S A -2.4092
121 L A -1.6909
122 F A 0.0000
123 E A -2.7836
124 K A -2.1091
125 L A -0.5461
126 V A 0.6769
127 Y A 0.3770
128 V A -0.4632
129 E A -2.3367
130 E A -2.7387
131 K A -1.4444
132 K A -0.7121
133 Y A 0.0000
134 L A 0.0000
135 F A 1.7534
136 E A 0.3543
137 P A 0.9118
138 V A 2.4528
139 V A 1.8679
140 F A 1.5263
141 V A 0.0000
142 E A -2.1789
143 E A -3.1339
144 K A -2.1654
145 K A -1.0802
146 Y A 0.5790
147 L A 0.0000
148 L A 1.4242
149 D A 0.0274
150 V A 0.0000
151 L A 0.0000
152 T A -1.1210
153 L A -1.3442
154 L A 0.0000
155 E A -3.3134
156 E A -3.6377
157 K A -3.4891
158 K A -3.3634
159 Y A 0.0000
160 L A 0.0000
161 L A 0.0000
162 E A 0.0000
163 F A 1.4634
164 V A 1.5066
165 V A 1.0621
166 T A -0.0388
167 I A -0.9727
168 E A -2.8145
169 E A -3.4752
170 K A -3.7317
171 K A -2.2486
172 Y A 0.0000
173 L A 0.0000
174 M A 1.6542
175 G A 0.0000
176 F A 0.0000
177 I A 0.6732
178 A A -0.4707
179 S A -0.9338
180 L A -1.4678
181 E A -2.1775
182 E A -1.0924
183 K A -1.6091
184 K A -1.9445
185 Y A -0.2190
186 L A 0.0000
187 Y A 0.1743
188 T A 0.2456
189 Q A 0.2627
190 M A 0.0000
191 V A 1.8686
192 S A 0.7319
193 V A 1.2377
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 -0.5604 4.4688 View CSV PDB
4.5 -0.7135 4.3805 View CSV PDB
5.0 -0.9112 4.2616 View CSV PDB
5.5 -1.1113 4.1382 View CSV PDB
6.0 -1.2626 4.0409 View CSV PDB
6.5 -1.3251 3.9988 View CSV PDB
7.0 -1.2925 4.0203 View CSV PDB
7.5 -1.1911 4.0859 View CSV PDB
8.0 -1.0537 4.1719 View CSV PDB
8.5 -0.8992 4.265 View CSV PDB
9.0 -0.7339 4.3596 View CSV PDB