Project name: Flower

Status: done

Started: 2026-04-24 13:50:39
Chain sequence(s) A: MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDLLQLRCRLRDDVQSINWLRDGVQLAESNRTRITGEEVEVQDSVPADSGLYACVTSSPSGSDTTYFSVNVSDALPSSEDDDDDDDSSSEEKETDNTKPNRMPVAPYWTSPEKMEKKLHAVPAAKTVKFKCPSSGTPNPTLRC
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3722ee483c4ef00/tmp/folded.pdb                (00:03:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:34)
Show buried residues
Minimal score value
-5.087
Maximal score value
4.0342
Average score
-0.837
Total score value
-159.0282
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 1.7474
2 W A 1.8741
3 S A 1.0689
4 W A 1.6626
5 K A 0.4776
6 C A 2.2772
7 L A 3.3153
8 L A 3.2399
9 F A 4.0342
10 W A 3.7038
11 A A 3.1452
12 V A 3.6706
13 L A 3.2448
14 V A 2.5831
15 T A 1.8721
16 A A 1.7284
17 T A 1.5358
18 L A 2.0940
19 C A 1.2232
20 T A 0.0606
21 A A -0.4487
22 R A -1.9434
23 P A -1.3202
24 S A -0.7403
25 P A -0.3111
26 T A 0.0818
27 L A 0.6019
28 P A -0.7858
29 E A -2.2510
30 Q A -2.2705
31 A A -1.6310
32 Q A -1.5825
33 P A -0.5128
34 W A 0.4738
35 G A 0.1041
36 A A 0.0145
37 P A 0.2919
38 V A 0.9779
39 E A -0.6705
40 V A 0.4288
41 E A -0.5885
42 S A -0.1880
43 F A 0.4352
44 L A 0.8598
45 V A -0.4468
46 H A -1.4956
47 P A -1.8480
48 G A -2.2669
49 D A -2.6877
50 L A -1.6906
51 L A 0.0000
52 Q A -2.1335
53 L A 0.0000
54 R A -3.1095
55 C A 0.0000
56 R A -2.7303
57 L A -2.0397
58 R A -2.6458
59 D A -2.4862
60 D A -1.8234
61 V A -1.5135
62 Q A -1.5415
63 S A -0.8465
64 I A -0.5507
65 N A -0.6774
66 W A 0.0000
67 L A -0.3567
68 R A -0.8522
69 D A -1.6182
70 G A -0.7206
71 V A 0.3918
72 Q A -0.9593
73 L A -0.9425
74 A A -1.0935
75 E A -2.8494
76 S A -2.2868
77 N A -2.4357
78 R A -2.6461
79 T A 0.0000
80 R A -3.0218
81 I A -1.6987
82 T A -1.3517
83 G A -1.3232
84 E A -2.3435
85 E A -2.5725
86 V A 0.0000
87 E A -2.3815
88 V A 0.0000
89 Q A -2.9655
90 D A -2.9767
91 S A 0.0000
92 V A -0.6110
93 P A -0.4832
94 A A -0.0106
95 D A 0.0000
96 S A -0.3177
97 G A -0.6910
98 L A -0.2314
99 Y A 0.0000
100 A A 0.0000
101 C A 0.0000
102 V A -0.2140
103 T A 0.0000
104 S A -1.1407
105 S A -1.4005
106 P A -0.7470
107 S A -0.9102
108 G A -1.0407
109 S A -1.3146
110 D A -2.0973
111 T A -0.8993
112 T A -0.6368
113 Y A 0.5874
114 F A 0.0000
115 S A -0.0097
116 V A 0.0000
117 N A -0.5210
118 V A 0.0000
119 S A -0.7877
120 D A -1.5925
121 A A -0.1067
122 L A 0.9752
123 P A 0.0512
124 S A -0.7268
125 S A -1.7432
126 E A -3.5848
127 D A -4.5182
128 D A -4.6449
129 D A -5.0870
130 D A -5.0842
131 D A -4.5757
132 D A -4.0072
133 D A -3.4695
134 S A -2.2822
135 S A -2.0619
136 S A -2.2950
137 E A -3.7083
138 E A -4.1437
139 K A -4.3512
140 E A -4.1216
141 T A -3.1937
142 D A -3.4744
143 N A -2.9680
144 T A -2.3193
145 K A -3.2080
146 P A -2.2496
147 N A -2.5207
148 R A -2.3591
149 M A -0.2783
150 P A -0.2890
151 V A 0.1314
152 A A 0.1991
153 P A 0.2853
154 Y A 1.5522
155 W A 1.2078
156 T A 0.2481
157 S A -1.0697
158 P A -1.8536
159 E A -3.4138
160 K A -3.7396
161 M A -2.9024
162 E A -3.9691
163 K A -3.3934
164 K A -2.1656
165 L A -0.1471
166 H A -0.0482
167 A A 0.5361
168 V A 0.6885
169 P A -0.1461
170 A A -0.2933
171 A A -0.4660
172 K A -1.2792
173 T A -0.7606
174 V A 0.2090
175 K A -1.1209
176 F A 0.0958
177 K A -1.1608
178 C A 0.3662
179 P A 0.0846
180 S A 0.5158
181 S A 0.1329
182 G A -0.2627
183 T A -0.8035
184 P A -1.0395
185 N A -1.3115
186 P A -0.5277
187 T A -0.1402
188 L A 0.6965
189 R A -0.7633
190 C A 0.1693
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 0.115 7.6397 View CSV PDB
4.5 -0.0047 7.6429 View CSV PDB
5.0 -0.152 7.6526 View CSV PDB
5.5 -0.3009 7.6785 View CSV PDB
6.0 -0.4279 7.7351 View CSV PDB
6.5 -0.5192 7.8267 View CSV PDB
7.0 -0.5754 7.9416 View CSV PDB
7.5 -0.6082 8.0667 View CSV PDB
8.0 -0.6276 8.1953 View CSV PDB
8.5 -0.6349 8.3246 View CSV PDB
9.0 -0.6257 8.4527 View CSV PDB