Project name: c1645a3524f0162

Status: done

Started: 2025-02-22 16:04:05
Chain sequence(s) A: MASNQNQASYHAGETKARTEEKTGQVMGATKDKAGQTTEATKQKAGQTTEATKQKAGETAEATKQKAGQATEATKQKAGETAEATKQKAAEAKDKTAQTAQAAKERAAETKDQTGSYLGEKTEMAKQKAAETTEAAKQKASETAQYTKESAVAGKDKTGSVLQQAGETVVNAVVGAKDAVANTLGMGGDNATKDTTTGATTKDTTTTTTRNH
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                                          (00:04:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1645a3524f0162/tmp/folded.pdb                (00:04:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:02)
Show buried residues
Minimal score value
-4.684
Maximal score value
1.7286
Average score
-2.2844
Total score value
-484.2999
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 0.8266
2 A A -0.2220
3 S A -1.2945
4 N A -2.4427
5 Q A -2.6936
6 N A -2.6848
7 Q A -2.3094
8 A A -1.3942
9 S A -0.9581
10 Y A -0.2571
11 H A -1.2567
12 A A -0.9937
13 G A -1.4533
14 E A -1.9772
15 T A -2.2669
16 K A -3.5053
17 A A -3.4468
18 R A -4.3577
19 T A -3.7325
20 E A -4.5603
21 E A -4.6840
22 K A -3.9152
23 T A -2.4931
24 G A -2.4781
25 Q A -2.3310
26 V A -0.6464
27 M A -0.8261
28 G A -1.6171
29 A A -1.5649
30 T A -1.7853
31 K A -3.2192
32 D A -3.7305
33 K A -3.7420
34 A A -2.7259
35 G A -3.0115
36 Q A -3.4128
37 T A -2.3571
38 T A -2.3592
39 E A -3.3823
40 A A -2.5653
41 T A -2.5600
42 K A -3.7171
43 Q A -3.6550
44 K A -3.6953
45 A A -2.6695
46 G A -2.7347
47 Q A -3.3080
48 T A -2.4756
49 T A -2.5839
50 E A -3.7022
51 A A -2.7242
52 T A -2.8464
53 K A -3.9341
54 Q A -3.9191
55 K A -3.9699
56 A A -2.8998
57 G A -3.0376
58 E A -3.9430
59 T A -2.7819
60 A A -2.7411
61 E A -3.9759
62 A A -2.9020
63 T A -2.9094
64 K A -3.9317
65 Q A -3.9254
66 K A -3.7027
67 A A -2.6587
68 G A -2.8765
69 Q A -3.1731
70 A A -2.2639
71 T A -2.3598
72 E A -3.4040
73 A A -2.5100
74 T A -2.7008
75 K A -3.8023
76 Q A -3.8340
77 K A -3.9158
78 A A -2.8794
79 G A -3.2195
80 E A -3.9097
81 T A -2.7153
82 A A -2.6255
83 E A -3.7134
84 A A -2.7458
85 T A -3.0094
86 K A -3.8444
87 Q A -3.9595
88 K A -4.1014
89 A A -3.6712
90 A A -3.6518
91 E A -4.6373
92 A A -3.7844
93 K A -4.2296
94 D A -4.5763
95 K A -4.0777
96 T A -3.2258
97 A A -2.6491
98 Q A -2.9939
99 T A -2.4342
100 A A -2.4667
101 Q A -2.7783
102 A A -2.3702
103 A A -3.0558
104 K A -3.8219
105 E A -4.3848
106 R A -4.2191
107 A A -3.8563
108 A A -3.7525
109 E A -4.5509
110 T A -3.5847
111 K A -4.0223
112 D A -3.8537
113 Q A -3.1537
114 T A -1.8033
115 G A -1.5573
116 S A -0.4513
117 Y A 0.3328
118 L A -1.2272
119 G A -1.9500
120 E A -2.8906
121 K A -2.9513
122 T A -3.0931
123 E A -3.6552
124 M A -2.2778
125 A A -2.3957
126 K A -3.4537
127 Q A -3.3252
128 K A -3.3359
129 A A -2.9449
130 A A -2.5161
131 E A -3.6431
132 T A -2.5842
133 T A -2.7489
134 E A -3.7796
135 A A -2.7264
136 A A -3.1056
137 K A -3.8432
138 Q A -3.6580
139 K A -3.6562
140 A A -2.7061
141 S A -2.3945
142 E A -2.8862
143 T A -1.9032
144 A A -1.7255
145 Q A -2.4317
146 Y A -0.7141
147 T A -1.2125
148 K A -2.3326
149 E A -2.0587
150 S A -1.1065
151 A A -1.0009
152 V A -0.5396
153 A A -1.7762
154 G A -2.1060
155 K A -2.7610
156 D A -3.0458
157 K A -2.5066
158 T A -1.3634
159 G A -1.6828
160 S A -1.0326
161 V A 0.5697
162 L A 0.5180
163 Q A -1.0349
164 Q A -1.0865
165 A A 0.0385
166 G A -0.3839
167 E A -1.3578
168 T A -0.0462
169 V A 1.7172
170 V A 1.7119
171 N A 0.3026
172 A A 0.9792
173 V A 1.7286
174 V A 1.0906
175 G A -0.0854
176 A A -0.1584
177 K A -1.4735
178 D A -1.9586
179 A A -0.5899
180 V A 0.6309
181 A A -0.2113
182 N A -0.9175
183 T A 0.4210
184 L A 1.6346
185 G A 0.5541
186 M A 0.5563
187 G A -0.7174
188 G A -1.6116
189 D A -2.6539
190 N A -2.4934
191 A A -1.6062
192 T A -1.9216
193 K A -2.7702
194 D A -2.7021
195 T A -1.4197
196 T A -0.8616
197 T A -0.5225
198 G A -0.5104
199 A A -0.4258
200 T A -0.8067
201 T A -1.4160
202 K A -2.6634
203 D A -2.7130
204 T A -1.4514
205 T A -0.7961
206 T A -0.1748
207 T A -0.1728
208 T A -0.5943
209 T A -1.3781
210 R A -2.7050
211 N A -2.6914
212 H A -2.0452
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 -2.2112 2.7153 View CSV PDB
4.5 -2.3383 2.7153 View CSV PDB
5.0 -2.5025 2.7153 View CSV PDB
5.5 -2.6612 2.7153 View CSV PDB
6.0 -2.7594 2.7153 View CSV PDB
6.5 -2.756 2.7153 View CSV PDB
7.0 -2.6514 2.7153 View CSV PDB
7.5 -2.4781 2.7153 View CSV PDB
8.0 -2.2702 2.7153 View CSV PDB
8.5 -2.0452 2.7153 View CSV PDB
9.0 -1.8087 2.7153 View CSV PDB