Project name: facfca47550a084

Status: done

Started: 2025-02-22 14:25:49
Chain sequence(s) A: MNSHQNQTGVQKKGITEKIMEKLPGHHGPTNTGVVHHEKKGMTEKVMEQLPGHHGATGTGGVHHEKKGMTEKVMEQLPGHHGSHQTGTNTTYGTTNTGGVHHEKKSVTEKVMEKLPGHHGSHQTGTNTAYGTNTNVVHHEKKGIAEKIKEQLPGHHGTHKTGTTTSYGNTGVVHHENKSTMDKIKEKLPGGHH
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/facfca47550a084/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)
Show buried residues
Minimal score value
-3.8037
Maximal score value
1.8915
Average score
-1.1621
Total score value
-224.2933
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 0.3916
2 N A -1.2567
3 S A -1.5180
4 H A -2.5494
5 Q A -2.9075
6 N A -2.8316
7 Q A -2.2192
8 T A -1.1532
9 G A -0.7102
10 V A -0.0208
11 Q A -1.9158
12 K A -2.4758
13 K A -2.3597
14 G A -1.2457
15 I A 0.2454
16 T A -0.5267
17 E A -1.4642
18 K A -1.2609
19 I A 0.3731
20 M A 0.2053
21 E A -1.4516
22 K A -1.2972
23 L A -0.0080
24 P A -0.7147
25 G A -1.1824
26 H A -1.6087
27 H A -1.9552
28 G A -1.6028
29 P A -1.2607
30 T A -1.2267
31 N A -1.3888
32 T A -0.5527
33 G A 0.3903
34 V A 1.8915
35 V A 1.5919
36 H A -0.8787
37 H A -2.3816
38 E A -3.6169
39 K A -3.7833
40 K A -3.0811
41 G A -1.5819
42 M A -0.3412
43 T A -1.1436
44 E A -2.0340
45 K A -1.6379
46 V A 0.4293
47 M A 0.3199
48 E A -1.2558
49 Q A -0.9233
50 L A 0.4004
51 P A -0.5700
52 G A -1.0784
53 H A -1.8730
54 H A -1.8439
55 G A -1.2273
56 A A -0.6990
57 T A -0.4746
58 G A -0.7283
59 T A -0.6382
60 G A -0.5247
61 G A -0.2382
62 V A 0.4442
63 H A -1.4644
64 H A -2.6395
65 E A -3.7559
66 K A -3.8037
67 K A -3.2407
68 G A -1.8035
69 M A -0.5375
70 T A -0.9614
71 E A -1.9546
72 K A -1.6766
73 V A 0.3682
74 M A 0.2716
75 E A -1.3578
76 Q A -0.8273
77 L A 0.4337
78 P A -0.5162
79 G A -0.9526
80 H A -1.8704
81 H A -1.8764
82 G A -1.4846
83 S A -1.4161
84 H A -1.9277
85 Q A -1.9453
86 T A -1.0937
87 G A -1.2268
88 T A -0.9455
89 N A -1.3411
90 T A -0.5041
91 T A 0.1088
92 Y A 0.8948
93 G A -0.0396
94 T A -0.3581
95 T A -0.8841
96 N A -1.5689
97 T A -0.8752
98 G A -0.6667
99 G A -0.3691
100 V A 0.4334
101 H A -1.3986
102 H A -2.5302
103 E A -3.4859
104 K A -3.5407
105 K A -2.8552
106 S A -1.1217
107 V A -0.0031
108 T A -0.5606
109 E A -1.6253
110 K A -1.3888
111 V A 0.3139
112 M A 0.0994
113 E A -1.5601
114 K A -1.4863
115 L A 0.0391
116 P A -0.7180
117 G A -1.1828
118 H A -1.6782
119 H A -2.0165
120 G A -1.7433
121 S A -1.6562
122 H A -1.9738
123 Q A -1.9794
124 T A -1.2990
125 G A -1.3610
126 T A -1.0934
127 N A -1.4599
128 T A -0.4957
129 A A 0.2636
130 Y A 0.9392
131 G A -0.1663
132 T A -0.7721
133 N A -1.4399
134 T A -0.7822
135 N A -0.4471
136 V A 1.4074
137 V A 1.3130
138 H A -0.9723
139 H A -2.2699
140 E A -3.7666
141 K A -3.6380
142 K A -2.9370
143 G A -1.3567
144 I A 0.3688
145 A A -0.4388
146 E A -1.9029
147 K A -1.9677
148 I A -0.6809
149 K A -2.3986
150 E A -2.6018
151 Q A -1.5032
152 L A -0.0343
153 P A -0.5897
154 G A -1.1555
155 H A -1.7103
156 H A -2.0118
157 G A -1.7262
158 T A -1.5954
159 H A -2.1722
160 K A -2.4230
161 T A -1.4316
162 G A -1.1462
163 T A -0.5855
164 T A -0.3260
165 T A -0.0487
166 S A 0.1001
167 Y A 0.6767
168 G A -0.5874
169 N A -1.1608
170 T A -0.1173
171 G A 0.2898
172 V A 1.8180
173 V A 1.4765
174 H A -0.8283
175 H A -2.1816
176 E A -3.4323
177 N A -3.3875
178 K A -2.8320
179 S A -1.6433
180 T A -1.0515
181 M A -0.3792
182 D A -1.9391
183 K A -2.0480
184 I A -0.6008
185 K A -2.4884
186 E A -2.8405
187 K A -2.0536
188 L A -0.3079
189 P A -0.6692
190 G A -0.9592
191 G A -1.2718
192 H A -1.8612
193 H A -1.6343
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 -1.4888 2.2564 View CSV PDB
4.5 -1.5511 2.1932 View CSV PDB
5.0 -1.6203 2.1028 View CSV PDB
5.5 -1.66 2.0005 View CSV PDB
6.0 -1.6305 1.9021 View CSV PDB
6.5 -1.5256 1.8238 View CSV PDB
7.0 -1.3799 1.7765 View CSV PDB
7.5 -1.2261 1.7554 View CSV PDB
8.0 -1.0738 1.7477 View CSV PDB
8.5 -0.923 1.9084 View CSV PDB
9.0 -0.7734 2.18 View CSV PDB