Project name: 508a92b2bc0ff82

Status: done

Started: 2025-02-22 13:49:06
Chain sequence(s) A: MSISGAVLSGLGPSFLISGGKRSGVGGGAMKVGRKNVIIAPQRKKSWVSAAVKGAGNSPNDPKWLDDASEKASGYVKEKGSEVGNVSAQKGQELQNQMERAKDYIFGKAGEAMDSVAENAKRASDFVTEKGKEVKEETTSRTDKAKDFIVEKAGDVKDTAMDMRNKTSKYVGDKATEAKEAILPPKTDA
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                                          (00:04:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/508a92b2bc0ff82/tmp/folded.pdb                (00:04:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:46)
Show buried residues
Minimal score value
-3.8893
Maximal score value
3.294
Average score
-1.466
Total score value
-277.0732
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 1.3844
2 S A 1.3215
3 I A 1.9162
4 S A 0.6779
5 G A 0.5194
6 A A 1.2171
7 V A 2.3256
8 L A 2.3565
9 S A 1.1184
10 G A 0.5693
11 L A 1.1636
12 G A 0.1913
13 P A 0.2963
14 S A 1.1648
15 F A 2.9854
16 L A 3.2822
17 I A 2.9853
18 S A 1.0467
19 G A -0.5910
20 G A -1.8038
21 K A -2.9694
22 R A -2.9931
23 S A -1.3453
24 G A -0.2511
25 V A 1.1733
26 G A -0.0841
27 G A -0.5371
28 G A -0.5162
29 A A 0.0128
30 M A 0.5811
31 K A -0.6254
32 V A 0.4208
33 G A -1.3816
34 R A -2.8309
35 K A -2.4512
36 N A -0.8896
37 V A 2.0691
38 I A 3.2940
39 I A 3.1375
40 A A 1.1902
41 P A -0.7658
42 Q A -2.6218
43 R A -3.8893
44 K A -3.6738
45 K A -2.8064
46 S A -0.6567
47 W A 1.1978
48 V A 1.9635
49 S A 1.2670
50 A A 0.8846
51 A A 0.5261
52 V A 0.8107
53 K A -1.0969
54 G A -1.1502
55 A A -0.9129
56 G A -1.5552
57 N A -2.2633
58 S A -1.8908
59 P A -1.6032
60 N A -2.0897
61 D A -2.2939
62 P A -1.9945
63 K A -2.5954
64 W A -2.0280
65 L A -1.8020
66 D A -3.4818
67 D A -3.7424
68 A A -2.4461
69 S A -2.6458
70 E A -3.6349
71 K A -3.3678
72 A A -2.1266
73 S A -2.0072
74 G A -2.2983
75 Y A -1.6266
76 V A -1.3300
77 K A -2.9513
78 E A -3.2265
79 K A -2.6211
80 G A -2.0149
81 S A -2.3587
82 E A -2.7381
83 V A -1.3714
84 G A -1.2748
85 N A -1.3437
86 V A -0.7588
87 S A -0.9563
88 A A -1.5119
89 Q A -2.4614
90 K A -2.6397
91 G A -2.1946
92 Q A -3.3961
93 E A -3.8125
94 L A 0.0000
95 Q A -2.6733
96 N A -3.3512
97 Q A -3.1994
98 M A -2.3298
99 E A -3.4116
100 R A -3.2698
101 A A -1.8159
102 K A -2.2737
103 D A -2.3479
104 Y A -0.4194
105 I A -0.2740
106 F A 0.1280
107 G A -1.2084
108 K A -1.9957
109 A A -0.9183
110 G A -1.4426
111 E A -2.6504
112 A A -1.7032
113 M A -1.3065
114 D A -2.8430
115 S A -1.9678
116 V A -1.2029
117 A A -2.1520
118 E A -3.5380
119 N A -3.1327
120 A A -2.3511
121 K A -3.4768
122 R A -3.1674
123 A A -1.8278
124 S A -2.0489
125 D A -2.5637
126 F A -0.2788
127 V A -0.6930
128 T A -1.9320
129 E A -2.7552
130 K A -2.2815
131 G A -2.1913
132 K A -3.6930
133 E A -3.8146
134 V A -1.9950
135 K A -3.4810
136 E A -3.7098
137 E A -3.0383
138 T A -1.8260
139 T A -1.4904
140 S A -1.6058
141 R A -2.6321
142 T A -2.7465
143 D A -3.6410
144 K A -3.3294
145 A A -1.9893
146 K A -2.6297
147 D A -2.4369
148 F A -0.2973
149 I A -0.2454
150 V A -0.2992
151 E A -2.1425
152 K A -2.2286
153 A A -1.4315
154 G A -2.3213
155 D A -3.1587
156 V A -1.6726
157 K A -2.7717
158 D A -3.0953
159 T A -1.9938
160 A A -1.2870
161 M A -1.6384
162 D A -2.8822
163 M A -2.4310
164 R A -2.4765
165 N A -3.0140
166 K A -3.1531
167 T A -1.8440
168 S A -2.2382
169 K A -2.9769
170 Y A -1.5337
171 V A -0.8612
172 G A -1.9620
173 D A -3.0754
174 K A -2.8176
175 A A -2.2000
176 T A -2.6217
177 E A -3.5459
178 A A -1.9706
179 K A -2.4072
180 E A -2.2942
181 A A -0.4734
182 I A 1.1942
183 L A 1.0074
184 P A -0.0618
185 P A -1.1160
186 K A -2.2297
187 T A -1.8915
188 D A -2.3678
189 A A -1.0716
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 -1.0285 5.5766 View CSV PDB
4.5 -1.1784 5.5766 View CSV PDB
5.0 -1.3644 5.5766 View CSV PDB
5.5 -1.5502 5.5766 View CSV PDB
6.0 -1.693 5.5766 View CSV PDB
6.5 -1.7609 5.5766 View CSV PDB
7.0 -1.7518 5.5766 View CSV PDB
7.5 -1.6878 5.5766 View CSV PDB
8.0 -1.5923 5.5766 View CSV PDB
8.5 -1.4747 5.5766 View CSV PDB
9.0 -1.3328 5.5766 View CSV PDB