Project name: e153d9cf3653b74

Status: done

Started: 2025-02-22 01:45:57
Chain sequence(s) A: MCSSDSLQLHNVFVYGSFQDPDVINVMLDRTPEIVSATLPGFQRFRLKGRLYPCIVPSEKGEVHGKVLMGVTSDELENLDAVEGNEYERVTVGIVREDNSEKMAVKTYMWINKADPDMFGEWNFEEWKRLHKKKFIETFKKIMECKKKPQGQGNDDISHVLREDQ
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                                          (00:03:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e153d9cf3653b74/tmp/folded.pdb                (00:03:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:45)
Show buried residues
Minimal score value
-3.8041
Maximal score value
1.3162
Average score
-1.3685
Total score value
-225.8
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 1.3162
2 C A 0.8008
3 S A -0.2372
4 S A -0.6200
5 D A -1.8494
6 S A -0.5954
7 L A 0.4990
8 Q A -0.3460
9 L A 0.9966
10 H A 0.1830
11 N A -0.3635
12 V A 0.0000
13 F A 0.0000
14 V A 0.0000
15 Y A 0.0000
16 G A 0.0000
17 S A 0.0000
18 F A -0.1578
19 Q A 0.0000
20 D A 0.0000
21 P A -1.3557
22 D A -2.4678
23 V A 0.0000
24 I A 0.0000
25 N A -2.4365
26 V A -2.2514
27 M A 0.0000
28 L A 0.0000
29 D A -2.6097
30 R A -2.3542
31 T A -1.6827
32 P A 0.0000
33 E A -1.7174
34 I A -0.5604
35 V A 0.0000
36 S A -1.3598
37 A A 0.0000
38 T A 0.0000
39 L A 0.0000
40 P A -1.7433
41 G A -2.0336
42 F A -1.6376
43 Q A -1.9268
44 R A -1.2506
45 F A -0.7767
46 R A -1.2058
47 L A 0.0000
48 K A -2.1320
49 G A -2.4715
50 R A -1.9711
51 L A 0.0000
52 Y A -0.4111
53 P A 0.0000
54 C A 0.0000
55 I A 0.0000
56 V A -0.3608
57 P A -1.3303
58 S A -2.0068
59 E A -3.0930
60 K A -3.1529
61 G A -2.5703
62 E A -2.9581
63 V A 0.0000
64 H A -1.7927
65 G A 0.0000
66 K A -0.9396
67 V A 0.0000
68 L A 0.0000
69 M A -0.2771
70 G A 0.1584
71 V A 0.0000
72 T A -0.6718
73 S A -1.5354
74 D A -2.8227
75 E A -2.1019
76 L A 0.0000
77 E A -3.1348
78 N A -2.4367
79 L A 0.0000
80 D A -2.3962
81 A A -1.6779
82 V A 0.0000
83 E A -1.4143
84 G A -2.1856
85 N A -1.9855
86 E A -1.4058
87 Y A -1.3561
88 E A -2.0952
89 R A -1.2559
90 V A -0.5175
91 T A -0.4706
92 V A 0.0000
93 G A -0.7378
94 I A 0.0000
95 V A -2.0077
96 R A -3.0819
97 E A -3.7876
98 D A -3.5746
99 N A -3.4448
100 S A -2.9294
101 E A -3.3026
102 K A -2.7204
103 M A -1.1923
104 A A -0.5117
105 V A 0.0000
106 K A -0.6715
107 T A 0.0000
108 Y A 0.0000
109 M A -0.6511
110 W A 0.0000
111 I A -0.7474
112 N A -1.6812
113 K A -1.6535
114 A A -1.0822
115 D A -1.2477
116 P A -1.0161
117 D A -1.2622
118 M A -0.8396
119 F A -0.1120
120 G A -1.2005
121 E A -2.1638
122 W A 0.0000
123 N A -2.6313
124 F A -2.3033
125 E A -3.3449
126 E A -3.1899
127 W A 0.0000
128 K A -2.9696
129 R A -3.0925
130 L A -1.6545
131 H A -1.9297
132 K A -3.1020
133 K A -3.6256
134 K A -3.2805
135 F A 0.0000
136 I A 0.0000
137 E A -3.6898
138 T A -2.3696
139 F A 0.0000
140 K A -3.4125
141 K A -3.4944
142 I A -2.4941
143 M A 0.0000
144 E A -3.7048
145 C A -2.8924
146 K A -3.8041
147 K A -3.7938
148 K A -3.2965
149 P A -2.2506
150 Q A -2.5816
151 G A -2.5003
152 Q A -2.5740
153 G A -2.8249
154 N A -3.2808
155 D A -3.3296
156 D A -2.8887
157 I A 0.0000
158 S A 0.0000
159 H A -1.6060
160 V A -0.5624
161 L A 0.0000
162 R A -2.8147
163 E A -2.7908
164 D A -3.0244
165 Q A -2.5593
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0705 1.8402 View CSV PDB
4.5 -1.1776 1.7586 View CSV PDB
5.0 -1.3118 1.7586 View CSV PDB
5.5 -1.447 1.7586 View CSV PDB
6.0 -1.5563 1.7586 View CSV PDB
6.5 -1.6216 1.7586 View CSV PDB
7.0 -1.64 1.7586 View CSV PDB
7.5 -1.6225 1.7586 View CSV PDB
8.0 -1.583 1.7586 View CSV PDB
8.5 -1.5287 1.7586 View CSV PDB
9.0 -1.4609 1.7586 View CSV PDB