Project name: a2725bcb9264db4

Status: done

Started: 2025-05-08 03:15:14
Chain sequence(s) A: MWLSPSLLLLILPGYSIAAKITGPTTVNGSEQGSLTVQCAYGSGWETYLKWRCQGADWNYCNILVKTNGSEQEVKKNRVSIRDNQKNHVFTVTMENLKRDDADSYWCGTERPGIDLGVKVQVTINPGTQTAVSEWTTTTASLAFTAAATQKTSSPLTRSPLKSTHFLFLFLLELPLLLSMLGTVLWVNRPQRRS
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a2725bcb9264db4/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-4.4584
Maximal score value
4.8444
Average score
-0.1534
Total score value
-29.7543
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 1.9295
2 W A 2.2213
3 L A 2.2870
4 S A 1.3673
5 P A 1.2761
6 S A 1.6184
7 L A 3.0041
8 L A 4.0606
9 L A 4.0732
10 L A 4.2275
11 I A 4.4321
12 L A 3.7365
13 P A 1.6990
14 G A 1.5184
15 Y A 1.8044
16 S A 1.2450
17 I A 1.8699
18 A A 0.6341
19 A A -0.0574
20 K A -1.2694
21 I A -0.6349
22 T A -0.5778
23 G A -0.4572
24 P A -0.5230
25 T A -0.3824
26 T A -0.6553
27 V A -0.6596
28 N A -1.5503
29 G A 0.0000
30 S A -2.2903
31 E A -3.3507
32 Q A -3.2527
33 G A -2.2929
34 S A -2.1129
35 L A 0.0000
36 T A -0.7387
37 V A 0.0000
38 Q A -1.4007
39 C A 0.0000
40 A A -0.7980
41 Y A 0.0000
42 G A -0.6208
43 S A -0.8182
44 G A -0.3349
45 W A 0.0000
46 E A -1.1074
47 T A -0.5049
48 Y A -0.3477
49 L A -0.5834
50 K A 0.0000
51 W A 0.0000
52 R A 0.0000
53 C A 0.0000
54 Q A -0.6194
55 G A -0.7354
56 A A -0.7769
57 D A -1.0552
58 W A -0.5736
59 N A -0.9042
60 Y A 0.3010
61 C A -0.2628
62 N A -0.7053
63 I A 0.4922
64 L A -0.6474
65 V A 0.0000
66 K A -1.6938
67 T A 0.0000
68 N A -1.9754
69 G A -1.2012
70 S A -1.6407
71 E A -2.6152
72 Q A -3.1673
73 E A -3.7286
74 V A -2.8232
75 K A -3.6124
76 K A -3.1939
77 N A -2.9716
78 R A -2.8988
79 V A 0.0000
80 S A -2.5797
81 I A 0.0000
82 R A -3.6823
83 D A 0.0000
84 N A -2.3902
85 Q A -2.2645
86 K A -2.7773
87 N A -2.4731
88 H A -1.6966
89 V A -1.4110
90 F A 0.0000
91 T A -1.3786
92 V A 0.0000
93 T A -1.2176
94 M A 0.0000
95 E A -3.2907
96 N A -3.3507
97 L A 0.0000
98 K A -4.4584
99 R A -4.1943
100 D A -3.4633
101 D A -2.5615
102 A A -2.1664
103 D A -1.3380
104 S A 0.0000
105 Y A 0.0000
106 W A -0.2710
107 C A 0.0000
108 G A 0.0000
109 T A 0.0000
110 E A -0.8626
111 R A -0.7517
112 P A -0.5216
113 G A -0.0248
114 I A 1.2405
115 D A 0.0748
116 L A -0.1201
117 G A -0.1849
118 V A -0.1856
119 K A -0.7412
120 V A 0.0000
121 Q A -1.0452
122 V A 0.0000
123 T A -1.5477
124 I A 0.0000
125 N A -2.3657
126 P A -1.9866
127 G A -1.8977
128 T A -1.1829
129 Q A -1.0481
130 T A -0.1842
131 A A 0.1265
132 V A 1.0521
133 S A 0.1273
134 E A -0.7929
135 W A 0.4175
136 T A -0.0909
137 T A -0.1012
138 T A -0.0271
139 T A 0.0142
140 A A 0.3183
141 S A 0.7741
142 L A 1.9047
143 A A 1.8629
144 F A 2.2722
145 T A 0.9504
146 A A 0.4531
147 A A 0.2874
148 A A -0.1917
149 T A -1.0244
150 Q A -2.2188
151 K A -2.5007
152 T A -1.3692
153 S A -0.7630
154 S A -0.2683
155 P A 0.1042
156 L A 0.7865
157 T A -0.3755
158 R A -1.4286
159 S A -0.8794
160 P A -0.4739
161 L A 0.4619
162 K A -0.7893
163 S A 0.0482
164 T A 0.7811
165 H A 1.4189
166 F A 3.6618
167 L A 4.2223
168 F A 4.6578
169 L A 4.3193
170 F A 4.8444
171 L A 4.6171
172 L A 3.6963
173 E A 1.8932
174 L A 2.5041
175 P A 2.2870
176 L A 2.7539
177 L A 2.5938
178 L A 2.8960
179 S A 2.2348
180 M A 2.9739
181 L A 3.3171
182 G A 2.4240
183 T A 2.4777
184 V A 3.1479
185 L A 2.0422
186 W A 2.0723
187 V A 1.9155
188 N A -0.4490
189 R A -1.8123
190 P A -2.3053
191 Q A -3.3791
192 R A -3.6794
193 R A -3.1999
194 S A -1.7216
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 0.249 9.2011 View CSV PDB
4.5 0.214 9.1481 View CSV PDB
5.0 0.1716 9.0704 View CSV PDB
5.5 0.1312 8.9831 View CSV PDB
6.0 0.1035 8.8933 View CSV PDB
6.5 0.0982 8.8083 View CSV PDB
7.0 0.1176 8.7461 View CSV PDB
7.5 0.1546 8.7141 View CSV PDB
8.0 0.2014 8.7015 View CSV PDB
8.5 0.2539 8.6971 View CSV PDB
9.0 0.3107 8.6957 View CSV PDB