Project name: 4dfa8c76a37c73b

Status: done

Started: 2025-11-12 10:46:55
Chain sequence(s) A: RDCADVYQAGFNKSGIYTIYINNMPEPKKVFCNMDVNGGGWTVIQHREDGSLDFQRGWKEYKMGFGNPSGEYWLGNEFIFAITSQRQYMLRIELMDWEGNRAYSQYDRFHIGNEKQNYRLYLKGHTGTAGKQSSLILHGADFSTKDADNDNCMCKCALMLTGGWWFDACGPSNLNGMFYTAGQNHGKLNGIKWHYFKGPSYSLRSTTMMIRPLDF
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4dfa8c76a37c73b/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:30)
Show buried residues
Minimal score value
-3.1228
Maximal score value
1.1067
Average score
-0.694
Total score value
-149.2185
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
2 R A -1.4593
3 D A 0.0000
4 C A 0.0000
5 A A 0.0000
6 D A -0.6097
7 V A -0.3223
8 Y A -0.2450
9 Q A -0.8104
10 A A -0.3025
11 G A -0.3703
12 F A 0.5374
13 N A -1.7257
14 K A -2.0710
15 S A -1.0470
16 G A 0.0433
17 I A 0.2492
18 Y A 0.3823
19 T A -0.4124
20 I A 0.0000
21 Y A -0.4070
22 I A 0.0000
23 N A -2.1654
24 N A -1.9764
25 M A -1.3639
26 P A -1.4301
27 E A -2.2198
28 P A -1.3459
29 K A -1.4491
30 K A -1.7468
31 V A 0.0000
32 F A 0.1455
33 C A 0.0000
34 N A -1.0807
35 M A 0.0000
36 D A -2.7211
37 V A -1.4468
38 N A -1.8461
39 G A -1.3837
40 G A 0.0000
41 G A 0.0000
42 W A 0.0000
43 T A 0.0000
44 V A 0.0000
45 I A 0.0000
46 Q A 0.0000
47 H A -0.8008
48 R A 0.0000
49 E A -2.2067
50 D A -2.5254
51 G A -1.4631
52 S A -1.2024
53 L A -1.1577
54 D A -1.3035
55 F A 0.0000
56 Q A -1.3949
57 R A -2.0203
58 G A 0.0000
59 W A -1.9905
60 K A -2.2480
61 E A -1.6224
62 Y A 0.0000
63 K A -1.1360
64 M A -0.3615
65 G A -0.6467
66 F A -0.7989
67 G A -1.2636
68 N A -1.6497
69 P A -0.8798
70 S A -0.7039
71 G A -1.1313
72 E A 0.0000
73 Y A 0.0000
74 W A 0.0000
75 L A 0.0000
76 G A 0.0000
77 N A 0.0000
78 E A -0.4670
79 F A 0.0000
80 I A 0.0000
81 F A -0.1464
82 A A 0.0000
83 I A 0.0000
84 T A 0.0000
85 S A -1.0247
86 Q A -1.3801
87 R A -1.3847
88 Q A -2.0693
89 Y A 0.0000
90 M A -1.3703
91 L A 0.0000
92 R A 0.0000
93 I A 0.0000
94 E A 0.0000
95 L A 0.0000
96 M A -1.5298
97 D A 0.0000
98 W A -1.4702
99 E A -2.5825
100 G A -2.3734
101 N A -2.8724
102 R A -2.5960
103 A A 0.0000
104 Y A -0.0769
105 S A 0.0000
106 Q A -0.8557
107 Y A 0.0000
108 D A -2.5760
109 R A -2.8515
110 F A 0.0000
111 H A -1.1547
112 I A 0.0000
113 G A 0.0000
114 N A -1.7543
115 E A -2.1725
116 K A -2.6955
117 Q A -2.3900
118 N A -1.9754
119 Y A 0.0000
120 R A -1.2317
121 L A 0.0000
122 Y A -0.3840
123 L A 0.0000
124 K A -2.5951
125 G A -1.8315
126 H A -1.6894
127 T A -1.1443
128 G A -0.5817
129 T A -0.6434
130 A A 0.0000
131 G A -1.0850
132 K A -2.2061
133 Q A -1.8560
134 S A 0.0000
135 S A 0.0000
136 L A 0.0000
137 I A 0.0063
138 L A -0.0983
139 H A -0.7174
140 G A 0.0000
141 A A 0.0000
142 D A -1.3976
143 F A 0.0000
144 S A 0.0000
145 T A 0.0000
146 K A -2.7430
147 D A -3.1228
148 A A -2.4952
149 D A -2.9562
150 N A -2.2599
151 D A -1.7415
152 N A -1.7044
153 C A -0.6035
154 M A 0.4168
155 C A -0.0384
156 K A -1.4569
157 C A 0.0000
158 A A 0.0000
159 L A 0.2403
160 M A 1.1067
161 L A 0.0000
162 T A 0.0000
163 G A 0.0000
164 G A 0.0000
165 W A 0.0000
166 W A 0.0000
167 F A 0.0000
168 D A -1.0271
169 A A -0.5093
170 C A -0.3427
171 G A -0.4430
172 P A -0.2315
173 S A 0.0000
174 N A 0.0000
175 L A 0.0000
176 N A 0.0000
177 G A 0.0000
178 M A 0.3582
179 F A -0.4028
180 Y A -0.5464
181 T A -0.8154
182 A A -0.9442
183 G A -1.1852
184 Q A -1.7498
185 N A 0.0000
186 H A -1.6039
187 G A -1.0388
188 K A -0.3549
189 L A 1.0827
190 N A 0.8650
191 G A 0.0000
192 I A 0.0000
193 K A 0.0000
194 W A 0.0000
195 H A -0.5130
196 Y A -0.3265
197 F A -0.3602
198 K A -0.4700
199 G A -0.3986
200 P A -0.3935
201 S A -0.4626
202 Y A 0.0000
203 S A 0.0000
204 L A 0.0000
205 R A -1.4177
206 S A -1.2429
207 T A 0.0000
208 T A -0.1728
209 M A 0.0000
210 M A 0.0000
211 I A 0.0000
212 R A 0.0000
213 P A 0.0000
214 L A -0.6817
215 D A -0.9495
216 F A 0.7499
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 -0.5265 3.7923 View CSV PDB
4.5 -0.5726 3.6161 View CSV PDB
5.0 -0.6236 3.4102 View CSV PDB
5.5 -0.6697 3.1924 View CSV PDB
6.0 -0.7012 3.0196 View CSV PDB
6.5 -0.7125 3.1127 View CSV PDB
7.0 -0.706 3.2288 View CSV PDB
7.5 -0.6881 3.3549 View CSV PDB
8.0 -0.6625 3.4855 View CSV PDB
8.5 -0.6294 3.619 View CSV PDB
9.0 -0.5878 3.7538 View CSV PDB