Project name: a3aa0b77e76ee7c

Status: done

Started: 2025-02-22 01:41:58
Chain sequence(s) A: MMDGVEGGTAMYGGLETVQYVRTHHQHLCRENQCTSALVKHIKAPLHLVWSLVRRFDQPQKYKPFVSRCTVIGDPEIGSLREVNVKSGLPATTSTERLELLDDEEHILGIKIIGGDHRLKNYSSILTVHPEIIEGRAGTMVIESFVVDVPQGNTKDETCYFVEALIRCNLKSLADVSERLASQDITQ
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 globular. Max 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                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a3aa0b77e76ee7c/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)
Show buried residues
Minimal score value
-3.5275
Maximal score value
1.709
Average score
-0.7467
Total score value
-139.6332
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 1.1367
2 M A 0.8550
3 D A -0.9783
4 G A -0.6521
5 V A 0.1352
6 E A -1.5837
7 G A -0.7047
8 G A -0.1221
9 T A 0.0854
10 A A 0.4576
11 M A 1.2809
12 Y A 1.7090
13 G A 0.8516
14 G A 0.8593
15 L A 1.6430
16 E A -0.2658
17 T A 0.2018
18 V A 0.6392
19 Q A -0.8994
20 Y A -0.5649
21 V A -0.5863
22 R A -2.1515
23 T A -1.1940
24 H A -1.0397
25 H A 0.0000
26 Q A -1.3152
27 H A -0.3124
28 L A 0.7406
29 C A -0.6937
30 R A -2.6688
31 E A -3.2095
32 N A -3.0004
33 Q A 0.0000
34 C A 0.0000
35 T A -0.4738
36 S A -0.1177
37 A A -0.0870
38 L A 0.0000
39 V A -0.0793
40 K A -0.9985
41 H A -0.9531
42 I A 0.0000
43 K A -1.6847
44 A A 0.0000
45 P A -0.3441
46 L A -0.4764
47 H A -0.8761
48 L A -0.1860
49 V A 0.0000
50 W A 0.0000
51 S A -0.8038
52 L A 0.0000
53 V A 0.0000
54 R A -1.3751
55 R A -1.4664
56 F A 0.0000
57 D A -1.2932
58 Q A -1.6828
59 P A 0.0000
60 Q A -2.0255
61 K A -1.9733
62 Y A 0.0000
63 K A -0.9871
64 P A -0.6543
65 F A -0.2471
66 V A 0.0000
67 S A -1.7348
68 R A -2.5464
69 C A -1.5395
70 T A -0.4261
71 V A 0.4804
72 I A 1.3973
73 G A -0.5552
74 D A -2.0202
75 P A -1.3023
76 E A -1.5791
77 I A 0.6296
78 G A -0.3541
79 S A 0.0000
80 L A 0.0744
81 R A 0.0000
82 E A -1.2411
83 V A 0.0000
84 N A -1.8540
85 V A -1.1598
86 K A -1.5524
87 S A -0.8936
88 G A -0.6455
89 L A -0.0847
90 P A -0.7676
91 A A 0.0000
92 T A -1.0188
93 T A -1.5742
94 S A 0.0000
95 T A -0.7090
96 E A 0.0000
97 R A -1.0264
98 L A 0.0000
99 E A -1.3391
100 L A -0.2332
101 L A -0.8475
102 D A -2.1608
103 D A -3.0735
104 E A -3.5275
105 E A -3.3001
106 H A -2.3815
107 I A 0.0000
108 L A 0.0000
109 G A 0.0000
110 I A -0.2758
111 K A -1.0502
112 I A -0.4056
113 I A 0.1336
114 G A -1.0879
115 G A -1.9076
116 D A -2.5517
117 H A -2.3193
118 R A -3.1115
119 L A -1.9730
120 K A -2.5834
121 N A -1.8105
122 Y A -0.9671
123 S A -0.6913
124 S A 0.0000
125 I A -0.0380
126 L A 0.0000
127 T A 0.0000
128 V A 0.0000
129 H A 0.0000
130 P A -0.1220
131 E A -0.1985
132 I A 0.7961
133 I A -0.5521
134 E A -1.9093
135 G A -1.2092
136 R A -1.3018
137 A A -0.3440
138 G A 0.0000
139 T A 0.0000
140 M A 0.0000
141 V A 0.0000
142 I A 0.0000
143 E A -0.2042
144 S A 0.0000
145 F A 0.0000
146 V A -0.2777
147 V A 0.0000
148 D A -2.1889
149 V A -2.2950
150 P A -2.0653
151 Q A -1.9439
152 G A -1.4169
153 N A -1.9400
154 T A -2.0806
155 K A -2.4877
156 D A -2.4496
157 E A -2.0105
158 T A 0.0000
159 C A -0.3547
160 Y A 0.6367
161 F A 0.9893
162 V A 0.0000
163 E A 0.0999
164 A A 0.4612
165 L A 0.2991
166 I A 0.0000
167 R A -1.3639
168 C A -0.7815
169 N A -1.1053
170 L A 0.0000
171 K A -2.5257
172 S A -1.9090
173 L A 0.0000
174 A A 0.0000
175 D A -2.8398
176 V A -1.7238
177 S A 0.0000
178 E A -2.2544
179 R A -2.9390
180 L A -1.3323
181 A A 0.0000
182 S A -1.4947
183 Q A -2.0661
184 D A -1.9114
185 I A 0.4143
186 T A -0.6706
187 Q A -1.4223
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5685 3.1591 View CSV PDB
4.5 -0.6419 3.059 View CSV PDB
5.0 -0.735 2.9344 View CSV PDB
5.5 -0.8329 2.7994 View CSV PDB
6.0 -0.9204 2.6633 View CSV PDB
6.5 -0.9857 2.5326 View CSV PDB
7.0 -1.024 2.4111 View CSV PDB
7.5 -1.0396 2.3143 View CSV PDB
8.0 -1.0402 2.3071 View CSV PDB
8.5 -1.0299 2.3029 View CSV PDB
9.0 -1.0089 2.2958 View CSV PDB