Project name: f979d22c6192348

Status: done

Started: 2025-03-13 07:32:15
Chain sequence(s) A: MPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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 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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f979d22c6192348/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-4.1503
Maximal score value
3.1092
Average score
-0.1381
Total score value
-24.1681
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 1.2918
2 P A 0.9038
3 L A 1.3651
4 P A 0.1625
5 P A -0.6963
6 H A -1.3468
7 P A -1.0988
8 G A -1.3366
9 H A -1.2847
10 P A -0.5586
11 G A -0.1178
12 Y A 0.9498
13 I A 2.1042
14 N A 1.0201
15 F A 2.3401
16 S A 0.9800
17 Y A 1.3693
18 E A 0.1874
19 V A 1.7238
20 L A 1.2630
21 T A 0.6402
22 P A 0.8507
23 L A 1.1061
24 K A -0.2343
25 W A 1.1701
26 Y A 1.1318
27 Q A -0.7834
28 S A -0.0605
29 I A 0.6724
30 R A -1.0345
31 P A -0.4795
32 P A -0.2490
33 Y A 0.8241
34 P A 0.5157
35 S A 0.7052
36 Y A 1.1325
37 G A 0.1129
38 Y A 0.5943
39 E A -0.9078
40 P A -0.3522
41 M A 0.8766
42 G A 0.1006
43 G A 0.0107
44 W A 0.9570
45 L A 1.0449
46 H A -0.5587
47 H A -0.3938
48 Q A 0.1874
49 I A 2.1580
50 I A 3.1092
51 P A 2.4301
52 V A 3.0769
53 L A 2.0492
54 S A -0.0313
55 Q A -1.4507
56 Q A -2.2287
57 H A -2.1090
58 P A -1.2856
59 P A -1.0228
60 T A -0.8676
61 H A -0.9206
62 T A -0.1111
63 L A 0.5327
64 Q A -1.1099
65 P A -1.3198
66 H A -1.7765
67 H A -1.6785
68 H A -0.6316
69 I A 1.7414
70 P A 1.6697
71 V A 2.8667
72 V A 2.5439
73 P A 0.5941
74 A A -0.3084
75 Q A -1.3662
76 Q A -1.1966
77 P A 0.2402
78 V A 1.8910
79 I A 2.0600
80 P A 0.2245
81 Q A -1.0530
82 Q A -1.2970
83 P A -0.4046
84 M A 1.1443
85 M A 1.6353
86 P A 1.2159
87 V A 1.6499
88 P A 0.0102
89 G A -1.0399
90 Q A -1.6486
91 H A -1.5514
92 S A -0.6422
93 M A 0.6781
94 T A 0.5271
95 P A 0.4816
96 I A 1.0283
97 Q A -1.2082
98 H A -1.8832
99 H A -2.3572
100 Q A -2.3193
101 P A -1.4527
102 N A -1.1487
103 L A 0.4920
104 P A -0.0327
105 P A -0.4520
106 P A -0.6615
107 A A -1.0734
108 Q A -1.7209
109 Q A -1.7498
110 P A -0.8396
111 Y A -0.1476
112 Q A -1.2578
113 P A -0.8786
114 Q A -1.2572
115 P A -0.5543
116 V A 0.4473
117 Q A -1.0534
118 P A -1.1802
119 Q A -1.9571
120 P A -1.9092
121 H A -1.9819
122 Q A -1.9388
123 P A -0.9808
124 M A -0.3314
125 Q A -1.3850
126 P A -1.2824
127 Q A -1.4200
128 P A -0.8752
129 P A -0.1567
130 V A 1.0091
131 H A -0.2560
132 P A -0.1543
133 M A 0.4729
134 Q A -0.6586
135 P A 0.0483
136 L A 0.9117
137 P A -0.1908
138 P A -0.7047
139 Q A -1.1542
140 P A -0.7104
141 P A -0.0637
142 L A 1.1606
143 P A 0.7941
144 P A 0.9823
145 M A 2.1061
146 F A 2.3230
147 P A 1.0770
148 M A 1.1333
149 Q A -0.2284
150 P A 0.0497
151 L A 1.2276
152 P A 0.6295
153 P A 0.8916
154 M A 1.5221
155 L A 1.6254
156 P A 0.3341
157 D A -0.3975
158 L A 0.9477
159 T A 0.3499
160 L A 1.0111
161 E A -0.5173
162 A A 0.0810
163 W A 0.8072
164 P A -0.2842
165 S A -0.8061
166 T A -1.4458
167 D A -3.0601
168 K A -3.4515
169 T A -3.0058
170 K A -4.1503
171 R A -4.0441
172 E A -3.8745
173 E A -2.9576
174 V A -0.7054
175 D A -1.6421
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 1.4551 6.6625 View CSV PDB
4.5 1.4192 6.6625 View CSV PDB
5.0 1.3809 6.6625 View CSV PDB
5.5 1.3554 6.6625 View CSV PDB
6.0 1.3579 6.6625 View CSV PDB
6.5 1.3876 6.6625 View CSV PDB
7.0 1.4244 6.6625 View CSV PDB
7.5 1.4524 6.6625 View CSV PDB
8.0 1.4726 6.6625 View CSV PDB
8.5 1.4907 6.6625 View CSV PDB
9.0 1.5096 6.6625 View CSV PDB