Project name: 6ddff53f56e9fd

Status: done

Started: 2025-05-08 05:01:21
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ddff53f56e9fd/tmp/folded.pdb                 (00:09:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:58)
Show buried residues
Minimal score value
-3.008
Maximal score value
2.4849
Average score
-0.4381
Total score value
-84.5533
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 1.5729
2 A A 0.7359
3 A A 0.6606
4 L A 1.5722
5 M A 1.1555
6 Q A -0.5432
7 K A -0.7371
8 L A 1.1632
9 M A 0.3325
10 T A -0.0595
11 V A 0.6503
12 E A -0.9828
13 E A -0.6780
14 K A -0.5946
15 K A -0.5438
16 F A 0.5826
17 L A -0.0119
18 A A 0.0000
19 E A -0.8798
20 S A 0.1482
21 V A 0.5685
22 F A 1.4245
23 S A 0.1464
24 V A -0.3124
25 E A -1.5027
26 E A -1.0796
27 K A 0.0000
28 K A -1.2090
29 F A 0.3087
30 L A -0.1362
31 L A 0.0000
32 D A -1.5820
33 A A -0.5178
34 V A -0.5472
35 A A -0.3532
36 T A -0.4432
37 L A -0.6725
38 E A -1.7082
39 E A -1.0179
40 K A -1.3760
41 K A -1.6675
42 F A -1.1002
43 L A 0.0000
44 M A 0.0000
45 D A -1.7378
46 F A -0.4150
47 V A 0.0000
48 A A -0.1104
49 S A -0.5165
50 L A -1.2062
51 E A -1.9482
52 E A -1.2424
53 K A -1.1661
54 K A -1.9011
55 F A -1.4562
56 L A 0.0000
57 M A 0.0000
58 E A -2.6117
59 K A -3.0080
60 L A 0.0000
61 S A -1.1809
62 T A -0.8981
63 I A -0.8064
64 E A -1.8093
65 E A -1.3939
66 K A -1.6583
67 K A -1.8124
68 F A -1.0532
69 L A 0.0000
70 V A -0.9904
71 D A -1.8044
72 T A -0.9364
73 I A 0.0000
74 Y A 0.7689
75 S A 0.0591
76 I A -0.7097
77 E A -1.9138
78 E A -1.4635
79 K A -1.3529
80 K A -1.7705
81 K A -2.4108
82 L A 0.0000
83 M A 0.0000
84 E A -1.4855
85 I A -0.3305
86 I A 0.5499
87 I A 2.1793
88 L A 1.6292
89 L A 0.1501
90 E A -0.6792
91 E A -0.2782
92 K A 0.0000
93 K A -1.3547
94 L A -1.3301
95 L A 0.0000
96 Y A -0.9669
97 D A -2.0376
98 K A -2.4758
99 M A 0.0000
100 F A 0.4386
101 R A -1.0404
102 V A -0.4232
103 E A -1.7986
104 E A 0.0000
105 K A -1.3077
106 K A -1.7186
107 M A -1.0465
108 L A 0.0000
109 Y A -0.5305
110 D A -1.1454
111 L A -0.1263
112 L A -0.1793
113 V A 0.5702
114 E A -1.4515
115 L A -0.4151
116 E A -2.4202
117 E A -2.4889
118 K A -1.5651
119 K A -2.5535
120 S A -2.3041
121 L A -1.7185
122 F A 0.0000
123 E A -2.5553
124 K A -1.8128
125 L A -0.2129
126 V A 1.4826
127 Y A 1.6116
128 V A 0.7595
129 E A -0.7749
130 E A -0.8448
131 K A 0.0000
132 K A -0.8321
133 Y A -0.2239
134 L A -0.4796
135 F A 0.0000
136 E A -1.1090
137 P A -0.0166
138 V A 0.9750
139 V A 2.3524
140 F A 2.3204
141 V A 0.7224
142 E A -0.9136
143 E A -0.1604
144 K A -0.1058
145 K A -0.5938
146 Y A -0.2866
147 L A 0.0000
148 L A 0.0000
149 D A -1.2283
150 V A -0.5781
151 L A 0.0000
152 T A -0.2068
153 L A 0.4501
154 L A -0.3121
155 E A -1.4513
156 E A -0.7333
157 K A -0.9140
158 K A -1.1380
159 Y A -0.8263
160 L A 0.0000
161 L A 0.0000
162 E A -1.3483
163 F A -0.1144
164 V A 0.0000
165 V A 1.6310
166 T A 0.7693
167 I A 0.5283
168 E A -1.3652
169 E A -0.7766
170 K A -0.6346
171 K A -1.6355
172 Y A -0.3268
173 L A 0.0000
174 M A -0.0994
175 G A -0.0481
176 F A 0.5016
177 I A 0.0000
178 A A 0.3531
179 S A 0.0211
180 L A 0.0948
181 E A -1.5805
182 E A 0.0000
183 K A -0.9029
184 K A -1.6579
185 Y A -0.7168
186 L A 0.0000
187 Y A 0.7867
188 T A 0.7132
189 Q A 0.3269
190 M A 1.7164
191 V A 2.4849
192 S A 1.5394
193 V A 2.1687
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 0.0618 4.73 View CSV PDB
4.5 -0.0868 4.6026 View CSV PDB
5.0 -0.2845 4.4415 View CSV PDB
5.5 -0.4927 4.2769 View CSV PDB
6.0 -0.6674 4.1382 View CSV PDB
6.5 -0.7718 4.0506 View CSV PDB
7.0 -0.7956 4.0194 View CSV PDB
7.5 -0.7609 4.0249 View CSV PDB
8.0 -0.696 4.0464 View CSV PDB
8.5 -0.6171 4.0736 View CSV PDB
9.0 -0.529 4.1019 View CSV PDB