Project name: 4dd3230f2c1cbfe

Status: done

Started: 2025-05-05 11:29:18
Chain sequence(s) A: MAHHHHHHAKEAKEACLSYETEILTVEYGLLPIGKIVEKRIECTVYSVDNNGNIYTQPVAQWHDRGEQEVFEYCLEDGSLIRATKDHKFMTVDGQMLPIDEIFERELDLMRVDNLLENMVDNKFNKEAELAQWEISILPNLNGPQEKAFIWSLLDDPSQSANLLAEAKKLNDAQAPK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:04:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4dd3230f2c1cbfe/tmp/folded.pdb                (00:04:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:41)
Show buried residues
Minimal score value
-4.0152
Maximal score value
1.8576
Average score
-1.1436
Total score value
-202.4101
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 0.5186
2 A A -0.8559
3 H A -1.3796
4 H A -2.1263
5 H A -2.5732
6 H A -2.8254
7 H A -2.9215
8 H A -2.9435
9 A A -2.9552
10 K A -3.2343
11 E A -3.0092
12 A A -2.4301
13 K A -2.8951
14 E A -2.2911
15 A A -0.6605
16 C A 0.6281
17 L A 0.8644
18 S A 0.2818
19 Y A 0.3290
20 E A -1.6215
21 T A -0.9693
22 E A -1.2365
23 I A 0.4849
24 L A 1.7555
25 T A 0.0000
26 V A 1.5133
27 E A -0.0559
28 Y A 1.5792
29 G A 1.4769
30 L A 1.8576
31 L A 0.5069
32 P A -0.3829
33 I A 0.2686
34 G A 0.0000
35 K A -1.6881
36 I A 0.0000
37 V A -0.4877
38 E A -2.3757
39 K A -3.2808
40 R A -3.1512
41 I A -1.9131
42 E A -2.4202
43 C A 0.0000
44 T A -0.0450
45 V A 0.0000
46 Y A 1.0487
47 S A 0.7080
48 V A 0.8707
49 D A -0.5471
50 N A -1.2090
51 N A -0.8845
52 G A -0.6180
53 N A 0.0000
54 I A 0.0000
55 Y A 0.1903
56 T A 0.1322
57 Q A -0.5421
58 P A -0.6445
59 V A -0.3509
60 A A -0.9438
61 Q A -1.2022
62 W A -0.3847
63 H A -2.2152
64 D A -3.3757
65 R A -3.6819
66 G A -3.3799
67 E A -4.0152
68 Q A -3.6979
69 E A -3.3549
70 V A -2.9056
71 F A -2.3845
72 E A -1.8680
73 Y A 0.0000
74 C A -0.8894
75 L A -1.2786
76 E A -2.4255
77 D A -2.7137
78 G A -1.6353
79 S A -0.8959
80 L A -0.4415
81 I A 0.0000
82 R A -2.1483
83 A A 0.0000
84 T A -2.2816
85 K A -2.9673
86 D A -2.8533
87 H A -2.1102
88 K A -1.7980
89 F A 0.0000
90 M A -0.6196
91 T A 0.0000
92 V A -0.4952
93 D A -1.9761
94 G A -1.4108
95 Q A -1.6681
96 M A -0.7308
97 L A -0.9322
98 P A -1.7711
99 I A 0.0000
100 D A -2.6081
101 E A -2.8891
102 I A 0.0000
103 F A -2.2298
104 E A -3.4768
105 R A -3.8776
106 E A -3.5040
107 L A -2.1957
108 D A -2.0639
109 L A 0.0000
110 M A -0.5833
111 R A -0.6487
112 V A -0.5465
113 D A -2.0847
114 N A -1.3577
115 L A -0.4602
116 L A -0.7347
117 E A -2.5022
118 N A -2.4719
119 M A -1.0605
120 V A -0.9990
121 D A -2.9054
122 N A -2.7981
123 K A -2.6395
124 F A -0.7849
125 N A -1.5366
126 K A -2.5426
127 E A -2.0494
128 A A 0.0000
129 E A -1.4983
130 L A 0.1721
131 A A 0.0000
132 Q A -0.0784
133 W A 1.0737
134 E A 0.5999
135 I A 0.0000
136 S A 0.6940
137 I A 1.6329
138 L A 0.2884
139 P A -0.2363
140 N A -0.9587
141 L A -1.0757
142 N A -1.7521
143 G A -1.5571
144 P A -1.3538
145 Q A -1.1793
146 E A -1.2323
147 K A -1.4461
148 A A -0.4327
149 F A 0.0000
150 I A 0.0000
151 W A 0.6610
152 S A -0.0880
153 L A 0.0000
154 L A 0.3871
155 D A -1.2911
156 D A -1.1711
157 P A -0.8878
158 S A -0.8269
159 Q A -1.1456
160 S A 0.0000
161 A A -0.7339
162 N A -1.8095
163 L A -1.5354
164 L A -0.9799
165 A A -1.8227
166 E A -2.8981
167 A A 0.0000
168 K A -2.7012
169 K A -3.1311
170 L A -1.7852
171 N A 0.0000
172 D A -2.8148
173 A A -1.6523
174 Q A -1.6635
175 A A -1.3608
176 P A -1.4375
177 K A -1.8689
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 -0.642 3.9421 View CSV PDB
4.5 -0.7849 3.8275 View CSV PDB
5.0 -0.9641 3.6569 View CSV PDB
5.5 -1.1461 3.4578 View CSV PDB
6.0 -1.2946 3.2618 View CSV PDB
6.5 -1.3889 3.1088 View CSV PDB
7.0 -1.4321 3.0911 View CSV PDB
7.5 -1.4407 3.0835 View CSV PDB
8.0 -1.4281 3.0809 View CSV PDB
8.5 -1.3993 3.08 View CSV PDB
9.0 -1.3535 3.0797 View CSV PDB