Project name: e674eaad9393f94

Status: done

Started: 2025-02-22 10:03:07
Chain sequence(s) A: MAESDGAEYRCFVGSLSWNTDDRGLEAAFSSFGEILDAKIINDRETGRSRGFGFVSFSNEQAMQDAIEGMNGKELDGRSIVVNEAQSRGYGGGGGGRYGGGGGGGGGRYGGGGAYGQRRDDGYGDDGYGGGRGYGGGRYGGGRGYGGRRDGGYGRGGNSDGY
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e674eaad9393f94/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)
Show buried residues
Minimal score value
-4.4215
Maximal score value
0.6621
Average score
-1.4747
Total score value
-238.9033
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 0.5573
2 A A -0.6399
3 E A -2.1041
4 S A -1.9699
5 D A -2.6691
6 G A -2.1184
7 A A -1.8198
8 E A -2.3298
9 Y A -1.6582
10 R A -1.5027
11 C A 0.0000
12 F A -0.0910
13 V A 0.0000
14 G A 0.2492
15 S A -0.5601
16 L A 0.0000
17 S A -1.3934
18 W A -0.7111
19 N A -1.4805
20 T A -1.4520
21 D A -2.6063
22 D A -2.9714
23 R A -3.2725
24 G A -2.2678
25 L A 0.0000
26 E A -2.8433
27 A A -1.2280
28 A A -0.7554
29 F A 0.0000
30 S A -0.9444
31 S A -0.4214
32 F A -0.5538
33 G A -1.3299
34 E A -1.7688
35 I A -0.7010
36 L A -0.0272
37 D A -1.8082
38 A A -2.0977
39 K A -2.3644
40 I A -1.0935
41 I A -0.7948
42 N A -2.7686
43 D A -3.3011
44 R A -3.7735
45 E A -3.3746
46 T A -2.7004
47 G A -3.0692
48 R A -3.3978
49 S A -2.4011
50 R A -2.5487
51 G A 0.0000
52 F A -0.0135
53 G A 0.0000
54 F A -0.3124
55 V A 0.0000
56 S A 0.0000
57 F A 0.0000
58 S A -1.3031
59 N A -1.9210
60 E A -2.9467
61 Q A -2.6329
62 A A 0.0000
63 M A -2.4910
64 Q A -3.1713
65 D A -3.2993
66 A A 0.0000
67 I A 0.0000
68 E A -3.3651
69 G A -2.2436
70 M A 0.0000
71 N A -2.3939
72 G A -2.2942
73 K A -3.3135
74 E A -3.7090
75 L A -2.4937
76 D A -3.0231
77 G A -2.7361
78 R A -3.3624
79 S A -2.6799
80 I A 0.0000
81 V A -0.0359
82 V A 0.0000
83 N A -1.6616
84 E A -2.0462
85 A A 0.0000
86 Q A -2.2830
87 S A -2.0220
88 R A -2.3247
89 G A -1.5914
90 Y A -0.1254
91 G A -0.8460
92 G A -0.7706
93 G A -1.2198
94 G A -1.2251
95 G A -1.2641
96 G A -1.5341
97 R A -1.6881
98 Y A -0.1116
99 G A -0.5848
100 G A -0.9689
101 G A -1.1620
102 G A -1.1623
103 G A -1.1633
104 G A -1.2199
105 G A -1.1645
106 G A -1.4637
107 G A -1.4875
108 R A -1.5616
109 Y A -0.1351
110 G A -0.5922
111 G A -0.7939
112 G A -0.9370
113 G A -0.5972
114 A A 0.0997
115 Y A 0.4372
116 G A -0.8498
117 Q A -2.6907
118 R A -3.6948
119 R A -4.4215
120 D A -4.2885
121 D A -3.0392
122 G A -1.3866
123 Y A 0.0895
124 G A -1.1608
125 D A -2.7793
126 D A -2.7986
127 G A -1.1926
128 Y A 0.2554
129 G A -0.3976
130 G A -1.0087
131 G A -1.6560
132 R A -2.1379
133 G A -0.9278
134 Y A 0.3972
135 G A -0.2190
136 G A -1.0514
137 G A -1.4336
138 R A -1.6224
139 Y A -0.0012
140 G A -0.5550
141 G A -1.0308
142 G A -1.8194
143 R A -2.1205
144 G A -0.9364
145 Y A 0.1831
146 G A -0.7679
147 G A -2.1120
148 R A -3.4506
149 R A -4.1381
150 D A -3.6520
151 G A -1.7258
152 G A -1.0379
153 Y A 0.2278
154 G A -1.0447
155 R A -2.2694
156 G A -1.9551
157 G A -2.0018
158 N A -2.3575
159 S A -1.9683
160 D A -2.1893
161 G A -1.0373
162 Y A 0.6621
Download PDB file
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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 -0.9664 1.4352 View CSV PDB
4.5 -1.069 1.3487 View CSV PDB
5.0 -1.1969 1.2692 View CSV PDB
5.5 -1.3336 1.2692 View CSV PDB
6.0 -1.4644 1.2692 View CSV PDB
6.5 -1.5761 1.2692 View CSV PDB
7.0 -1.663 1.2692 View CSV PDB
7.5 -1.73 1.2691 View CSV PDB
8.0 -1.7839 1.2689 View CSV PDB
8.5 -1.8255 1.2682 View CSV PDB
9.0 -1.8515 1.2661 View CSV PDB