Project name: 41a37aea6735b89

Status: done

Started: 2025-02-22 14:00:05
Chain sequence(s) A: MEYGQQGQRGHGRTGHVDQYGNPVGGVEHGTGGMRHGTGTTGGMGQLGEHGGAGMGGGQFQPAREEHKTGGILHRSGSSSSSSSEDDGMGGRRKKGIKEKIKEKLPGGHKDDQHATATTGGAYGQQGHTGSAYGQQGHTGGAYATGTEGTGEKKGIMDKIKEKLPGQH
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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/41a37aea6735b89/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues
Minimal score value
-4.1248
Maximal score value
1.8911
Average score
-1.4802
Total score value
-248.6818
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 0.4098
2 E A -0.9109
3 Y A -0.0644
4 G A -0.9769
5 Q A -2.2111
6 Q A -2.5773
7 G A -2.7140
8 Q A -3.0552
9 R A -3.3534
10 G A -2.7930
11 H A -2.6447
12 G A -2.3486
13 R A -2.7125
14 T A -1.5606
15 G A -1.2352
16 H A -0.7103
17 V A 0.5430
18 D A -0.2664
19 Q A -0.7349
20 Y A 0.2749
21 G A -0.3652
22 N A -0.8140
23 P A -0.3862
24 V A 1.0533
25 G A -0.2095
26 G A 0.0008
27 V A 0.3931
28 E A -1.7510
29 H A -1.7479
30 G A -1.2710
31 T A -1.0808
32 G A -0.7744
33 G A -0.6832
34 M A -0.4088
35 R A -1.9923
36 H A -2.0150
37 G A -1.6162
38 T A -0.7500
39 G A -0.7567
40 T A -0.4354
41 T A -0.5389
42 G A -0.6031
43 G A -0.4745
44 M A 0.2522
45 G A -0.5112
46 Q A -0.9378
47 L A 0.1732
48 G A -1.2489
49 E A -2.4711
50 H A -2.1428
51 G A -1.7449
52 G A -1.0901
53 A A -0.3730
54 G A -0.3080
55 M A 0.3889
56 G A -0.5918
57 G A -0.7963
58 G A -0.9580
59 Q A -0.9284
60 F A 0.5556
61 Q A -0.9295
62 P A -1.2626
63 A A -1.8016
64 R A -3.5002
65 E A -4.1147
66 E A -4.1248
67 H A -3.4895
68 K A -3.2020
69 T A -1.5455
70 G A -0.6934
71 G A 0.3649
72 I A 1.8911
73 L A 1.3091
74 H A -0.7770
75 R A -1.9044
76 S A -1.5333
77 G A -1.4574
78 S A -0.9545
79 S A -0.6329
80 S A -0.6073
81 S A -0.5460
82 S A -0.7298
83 S A -1.0737
84 S A -2.0120
85 E A -3.3920
86 D A -3.6718
87 D A -3.2040
88 G A -1.9847
89 M A -0.8650
90 G A -1.6531
91 G A -2.4295
92 R A -3.3428
93 R A -3.9965
94 K A -3.5600
95 K A -3.5205
96 G A -1.9446
97 I A -0.6127
98 K A -2.4653
99 E A -3.5017
100 K A -3.3727
101 I A -2.2542
102 K A -3.7077
103 E A -4.0492
104 K A -3.3287
105 L A -1.9931
106 P A -1.3593
107 G A -1.9864
108 G A -2.8083
109 H A -3.4233
110 K A -3.8899
111 D A -3.9681
112 D A -3.9241
113 Q A -3.1885
114 H A -2.5521
115 A A -1.3375
116 T A -0.8615
117 A A -0.4113
118 T A -0.2903
119 T A -0.4460
120 G A -0.5830
121 G A -0.3979
122 A A 0.2155
123 Y A 0.4266
124 G A -1.6723
125 Q A -2.7851
126 Q A -3.3637
127 G A -3.1585
128 H A -2.4374
129 T A -1.0601
130 G A -0.9131
131 S A -0.1095
132 A A 0.4655
133 Y A 0.7936
134 G A -0.5580
135 Q A -2.0253
136 Q A -2.4637
137 G A -2.0246
138 H A -1.7977
139 T A -1.1785
140 G A -0.8558
141 G A -0.4119
142 A A 0.3042
143 Y A 1.0982
144 A A 0.4514
145 T A 0.1508
146 G A -0.7956
147 T A -1.6167
148 E A -2.7612
149 G A -2.1083
150 T A -1.6316
151 G A -2.4160
152 E A -3.6851
153 K A -3.4290
154 K A -3.4108
155 G A -1.0274
156 I A 0.9999
157 M A 0.3434
158 D A -2.1996
159 K A -2.2366
160 I A -0.8192
161 K A -2.5544
162 E A -3.3699
163 K A -2.6157
164 L A -0.6756
165 P A -1.1409
166 G A -1.7691
167 Q A -1.7783
168 H A -1.8694
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 -1.3182 3.8207 View CSV PDB
4.5 -1.3823 3.8207 View CSV PDB
5.0 -1.4604 3.8207 View CSV PDB
5.5 -1.526 3.8207 View CSV PDB
6.0 -1.5502 3.8207 View CSV PDB
6.5 -1.5219 3.8207 View CSV PDB
7.0 -1.4564 3.8207 View CSV PDB
7.5 -1.3759 3.8207 View CSV PDB
8.0 -1.2915 3.8207 View CSV PDB
8.5 -1.2044 3.8207 View CSV PDB
9.0 -1.1135 3.8207 View CSV PDB