Project name: cofilin

Status: done

Started: 2026-06-05 07:06:16
Chain sequence(s) A: MASGVAVSDGVIKVFNDMKVRKSSTPEEVKKRKKAVLFCLSEDKKNIILEEGKEILVGDVGQTVDDPYATFVKMLPDKDCRYALYDATYETKESKKEDLVFIFWAPESAPLKSKMIYASSKDAIKKKLTGIKHELQANCYEEVKDRCTLAEKLGGSAVISLEGKPL
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b02706c81dcff8e/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-3.6369
Maximal score value
1.2455
Average score
-1.1588
Total score value
-192.3687
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 0.9804
2 A A 0.0768
3 S A -0.4072
4 G A -0.8879
5 V A 0.0000
6 A A -1.0255
7 V A -0.9219
8 S A -1.2054
9 D A -2.1180
10 G A -1.3058
11 V A 0.0000
12 I A -1.6417
13 K A -2.8773
14 V A -1.8554
15 F A 0.0000
16 N A -2.4570
17 D A -3.1606
18 M A 0.0000
19 K A -2.4777
20 V A -1.4729
21 R A -2.0326
22 K A -2.2961
23 S A -2.0783
24 S A -1.1880
25 T A -1.3982
26 P A -1.8236
27 E A -3.1023
28 E A -3.0619
29 V A -2.1482
30 K A -2.7961
31 K A -3.0924
32 R A -2.2786
33 K A -1.5892
34 K A 0.0000
35 A A 0.0000
36 V A 0.0000
37 L A 0.0000
38 F A 0.0000
39 C A -0.4399
40 L A 0.0000
41 S A -2.1302
42 E A -3.2019
43 D A -3.6369
44 K A -2.9991
45 K A -3.1583
46 N A -2.0366
47 I A 0.0000
48 I A -0.3437
49 L A -0.3696
50 E A -1.1457
51 E A -2.2348
52 G A -1.7752
53 K A -1.5775
54 E A -1.4600
55 I A 0.0000
56 L A -0.6626
57 V A -0.6669
58 G A -1.6156
59 D A -1.3766
60 V A -0.7576
61 G A -1.4693
62 Q A -1.7634
63 T A -1.2011
64 V A -1.1372
65 D A -2.1852
66 D A -1.1996
67 P A 0.0000
68 Y A 0.0000
69 A A -1.2204
70 T A -0.9352
71 F A 0.0000
72 V A 0.0000
73 K A -2.0054
74 M A -1.1844
75 L A 0.0000
76 P A -1.8039
77 D A -3.2046
78 K A -3.1668
79 D A -1.9456
80 C A 0.0000
81 R A -0.3182
82 Y A 0.0000
83 A A 0.0000
84 L A 0.0000
85 Y A 0.0000
86 D A -0.5971
87 A A 0.0000
88 T A -1.2503
89 Y A 0.0000
90 E A -2.5449
91 T A 0.0000
92 K A -2.8107
93 E A -3.1661
94 S A -2.8262
95 K A -3.2377
96 K A -2.5636
97 E A -1.7120
98 D A -1.1574
99 L A -0.9854
100 V A 0.0000
101 F A 0.0000
102 I A 0.0000
103 F A 0.0000
104 W A 0.0000
105 A A 0.0000
106 P A 0.0000
107 E A -2.4106
108 S A -2.0565
109 A A 0.0000
110 P A -0.6073
111 L A 0.6096
112 K A -0.5903
113 S A 0.0000
114 K A -0.0279
115 M A 0.8569
116 I A 0.2516
117 Y A 0.0000
118 A A -0.2268
119 S A -0.0470
120 S A 0.0000
121 K A -1.5692
122 D A -2.7888
123 A A -1.9943
124 I A 0.0000
125 K A -2.4542
126 K A -2.9661
127 K A -2.3404
128 L A 0.0000
129 T A -1.5022
130 G A -1.4137
131 I A -1.6743
132 K A -2.2540
133 H A -2.0040
134 E A -2.3488
135 L A 0.0000
136 Q A -1.4606
137 A A 0.0000
138 N A -1.6574
139 C A -1.7420
140 Y A -2.0893
141 E A -2.9143
142 E A -2.5641
143 V A 0.0000
144 K A -3.1258
145 D A -2.2809
146 R A -1.2984
147 C A -0.5658
148 T A -1.6796
149 L A 0.0000
150 A A 0.0000
151 E A -2.4851
152 K A -2.7545
153 L A 0.0000
154 G A -1.3286
155 G A -1.3688
156 S A -0.6219
157 A A -0.9587
158 V A 0.0000
159 I A 0.1550
160 S A -0.2107
161 L A 0.0000
162 E A -0.8880
163 G A -0.9523
164 K A -0.6382
165 P A 0.1971
166 L A 1.2455
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 -1.1382 2.7085 View CSV PDB
4.5 -1.2391 2.6798 View CSV PDB
5.0 -1.3607 2.6524 View CSV PDB
5.5 -1.4772 2.6318 View CSV PDB
6.0 -1.5591 2.6218 View CSV PDB
6.5 -1.5824 2.6208 View CSV PDB
7.0 -1.5447 2.6257 View CSV PDB
7.5 -1.4646 2.6351 View CSV PDB
8.0 -1.3613 2.65 View CSV PDB
8.5 -1.2421 2.6731 View CSV PDB
9.0 -1.108 2.7486 View CSV PDB