Project name: b4152e26e751a0b

Status: done

Started: 2025-02-22 03:11:05
Chain sequence(s) A: MSDSVAGDFPPDPLLASGAFISSAGDGTLDSSAKRRPIQGGIGISGSGESVRIGMANGTDQVNHQTESKSRKRAAPGDNWLPPGWRVEDKIRTSGATAGSVDKYYYEPNTGRKFRSRTEVLYYLEHGTSKRGTKKAENTYFNPDHFEGQGSNRVTRTATVPPPPPPPLDFDFKNPPDKVSWSMANAGEEGWIPNIGDVKVQDSVRRDWSTAFTFITSRNPSKVSA
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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b4152e26e751a0b/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)
Show buried residues
Minimal score value
-3.7326
Maximal score value
2.8576
Average score
-0.9065
Total score value
-203.9571
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 0.4706
2 S A -0.4254
3 D A -1.2549
4 S A -0.2037
5 V A 0.8299
6 A A 0.1834
7 G A -0.3632
8 D A -0.9102
9 F A 0.6148
10 P A -0.2619
11 P A -0.5306
12 D A -0.3460
13 P A -0.0209
14 L A 1.2265
15 L A 1.1538
16 A A 0.3495
17 S A -0.1671
18 G A -0.1408
19 A A 1.2455
20 F A 2.6682
21 I A 2.8576
22 S A 1.1590
23 S A 0.0830
24 A A -0.6386
25 G A -1.5327
26 D A -2.0966
27 G A -1.2707
28 T A -0.5586
29 L A 0.2550
30 D A -1.2418
31 S A -1.0555
32 S A -1.3159
33 A A -1.5355
34 K A -3.1514
35 R A -3.6334
36 R A -3.0004
37 P A -1.0508
38 I A 0.8250
39 Q A -0.8392
40 G A -0.4548
41 G A -0.0925
42 I A 1.9114
43 G A 1.3162
44 I A 2.0393
45 S A 0.4084
46 G A -0.4093
47 S A -1.1639
48 G A -1.6040
49 E A -1.7657
50 S A -0.7694
51 V A 0.7788
52 R A -0.0641
53 I A 1.4421
54 G A 0.7499
55 M A 0.9262
56 A A -0.2745
57 N A -1.2951
58 G A -1.6102
59 T A -1.5951
60 D A -2.0820
61 Q A -1.6859
62 V A -0.0800
63 N A -1.5577
64 H A -2.3671
65 Q A -2.5468
66 T A -2.4423
67 E A -2.9667
68 S A -2.3940
69 K A -3.1242
70 S A -2.6378
71 R A -3.6093
72 K A -3.7326
73 R A -3.0568
74 A A -1.5908
75 A A -1.0927
76 P A -1.1720
77 G A -1.3623
78 D A -1.8492
79 N A -1.8075
80 W A -0.8007
81 L A -0.6922
82 P A -0.6429
83 P A -0.8429
84 G A -1.1575
85 W A -1.2327
86 R A -1.9572
87 V A -1.5208
88 E A -1.7658
89 D A -2.0982
90 K A -1.1758
91 I A 0.8938
92 R A -0.2711
93 T A -0.1862
94 S A -0.5329
95 G A -0.7471
96 A A -0.3860
97 T A -0.0838
98 A A -0.1444
99 G A -0.0137
100 S A 0.2986
101 V A 0.8660
102 D A -1.1083
103 K A -2.1812
104 Y A 0.0000
105 Y A -2.1481
106 Y A -1.9968
107 E A -1.8475
108 P A -1.8575
109 N A -2.4512
110 T A -2.2035
111 G A -2.3187
112 R A -2.5063
113 K A -2.8060
114 F A 0.0000
115 R A -2.7901
116 S A -1.8714
117 R A -1.3532
118 T A -0.7536
119 E A -1.4633
120 V A 0.0000
121 L A 0.3279
122 Y A -0.5858
123 Y A 0.0000
124 L A -0.5926
125 E A -1.6477
126 H A -1.3879
127 G A -1.1352
128 T A -1.2979
129 S A -1.7902
130 K A -2.8906
131 R A -3.1746
132 G A -2.6847
133 T A -2.4605
134 K A -3.1600
135 K A -3.2470
136 A A -2.4367
137 E A -3.1152
138 N A -2.2000
139 T A -0.0473
140 Y A 1.6823
141 F A 1.8328
142 N A -0.5354
143 P A -1.3052
144 D A -2.2978
145 H A -1.3195
146 F A 0.0334
147 E A -1.6594
148 G A -1.5939
149 Q A -2.1385
150 G A -1.9045
151 S A -1.5952
152 N A -1.9005
153 R A -1.9668
154 V A -0.0428
155 T A -0.7698
156 R A -1.6728
157 T A -0.5261
158 A A -0.0959
159 T A 0.4693
160 V A 1.5193
161 P A 0.3667
162 P A -0.1533
163 P A -0.4083
164 P A -0.7044
165 P A -0.9346
166 P A -0.7355
167 P A -1.0937
168 L A -1.0663
169 D A -1.6063
170 F A -1.0970
171 D A -1.2418
172 F A 0.0942
173 K A -1.7083
174 N A -2.1070
175 P A -1.5467
176 P A -1.8120
177 D A -2.7572
178 K A -2.4108
179 V A -0.8304
180 S A -0.1627
181 W A 1.3714
182 S A 0.8057
183 M A 0.4309
184 A A -0.6750
185 N A -1.8301
186 A A -1.4756
187 G A -2.0669
188 E A -3.2789
189 E A -2.8084
190 G A -1.1945
191 W A 0.9223
192 I A 0.6413
193 P A 0.0000
194 N A -0.9176
195 I A -1.1881
196 G A -1.9337
197 D A -2.2509
198 V A -1.5860
199 K A -1.9917
200 V A 0.0000
201 Q A -1.3981
202 D A -1.8383
203 S A -1.9548
204 V A -1.6984
205 R A -1.6735
206 R A -2.3893
207 D A -2.2882
208 W A -0.6916
209 S A -0.2097
210 T A 0.1040
211 A A 1.1184
212 F A 2.4081
213 T A 1.5709
214 F A 2.4235
215 I A 1.8788
216 T A 0.7762
217 S A 0.0664
218 R A -1.6581
219 N A -1.3022
220 P A -1.0544
221 S A -1.1437
222 K A -1.3305
223 V A 0.7346
224 S A 0.0903
225 A A -0.0851
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 -0.3161 5.6824 View CSV PDB
4.5 -0.3983 5.5856 View CSV PDB
5.0 -0.4946 5.5298 View CSV PDB
5.5 -0.5895 5.4697 View CSV PDB
6.0 -0.6662 5.4082 View CSV PDB
6.5 -0.714 5.3462 View CSV PDB
7.0 -0.7336 5.2842 View CSV PDB
7.5 -0.7328 5.2413 View CSV PDB
8.0 -0.7181 5.2155 View CSV PDB
8.5 -0.6897 5.194 View CSV PDB
9.0 -0.6449 5.1798 View CSV PDB