Project name: 27a707a90a8bc22

Status: done

Started: 2026-03-27 00:22:29
Chain sequence(s) A: MASKSSFMATFNIVTLMLMVASSTVTARPLMKPSMGTSSPTTSLVYRLKLDEDTGYCWDSLMQLQHCSGELILFFLNGETYIGPGCCSAIRTIGRKCWPTMIGVLGFTAQEGDMLQGYCDGNDSDNNGEDHALASSTLPLSVNFKTTVVRSSASPSNP
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/27a707a90a8bc22/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues
Minimal score value
-3.6582
Maximal score value
4.0861
Average score
-0.0625
Total score value
-9.8804
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 0.5551
2 A A 0.1330
3 S A -0.1402
4 K A -0.6828
5 S A 0.1814
6 S A 0.6235
7 F A 2.1057
8 M A 1.8697
9 A A 1.4874
10 T A 2.2343
11 F A 3.2360
12 N A 1.8694
13 I A 3.6192
14 V A 3.3868
15 T A 3.1180
16 L A 4.0861
17 M A 4.0742
18 L A 3.9284
19 M A 3.4455
20 V A 3.3092
21 A A 1.9982
22 S A 1.3484
23 S A 1.1313
24 T A 0.8473
25 V A 1.2974
26 T A 0.1724
27 A A -0.0830
28 R A -1.0313
29 P A -0.2981
30 L A 0.8985
31 M A 0.4440
32 K A -0.8018
33 P A -0.4301
34 S A -0.3183
35 M A 0.3622
36 G A -0.1695
37 T A -0.2351
38 S A -0.4033
39 S A -0.5592
40 P A -0.0494
41 T A 0.0298
42 T A 0.2224
43 S A 0.8898
44 L A 1.8811
45 V A 1.7711
46 Y A 0.8645
47 R A -0.4097
48 L A 0.0121
49 K A -1.7165
50 L A -1.0702
51 D A -2.8940
52 E A -3.3984
53 D A -3.1013
54 T A -1.9925
55 G A -1.5016
56 Y A -0.2336
57 C A 0.0000
58 W A -0.3902
59 D A -1.0146
60 S A 0.0000
61 L A -0.0931
62 M A -0.4142
63 Q A -1.3658
64 L A -0.9470
65 Q A -1.6790
66 H A -1.8280
67 C A 0.0000
68 S A -0.6716
69 G A -0.2563
70 E A 0.3207
71 L A 1.3049
72 I A 2.4540
73 L A 2.4766
74 F A 2.2379
75 F A 3.0863
76 L A 2.5107
77 N A 0.2778
78 G A 0.2364
79 E A -0.2319
80 T A 0.3279
81 Y A 1.1566
82 I A 0.7427
83 G A -0.0024
84 P A -0.1899
85 G A -0.6228
86 C A -0.7365
87 C A -0.1250
88 S A -0.7322
89 A A 0.0000
90 I A -0.8201
91 R A -2.4585
92 T A 0.0000
93 I A 0.0000
94 G A -2.0854
95 R A -3.2128
96 K A -2.8906
97 C A 0.0000
98 W A -0.6318
99 P A -0.9143
100 T A -0.4812
101 M A 0.0000
102 I A 0.0000
103 G A -0.0116
104 V A -0.1655
105 L A 0.7049
106 G A 0.3509
107 F A 0.6963
108 T A -0.5076
109 A A -1.0210
110 Q A -2.0014
111 E A -1.6804
112 G A -1.3761
113 D A -2.3596
114 M A -0.6195
115 L A -0.0743
116 Q A -1.5099
117 G A -0.9521
118 Y A 0.4581
119 C A -0.4410
120 D A -2.5315
121 G A -2.4399
122 N A -2.9737
123 D A -3.6582
124 S A -3.0013
125 D A -3.5239
126 N A -3.4280
127 N A -2.8646
128 G A -2.8879
129 E A -3.5603
130 D A -3.2538
131 H A -1.8848
132 A A -0.0712
133 L A 1.3412
134 A A 0.6030
135 S A 0.2098
136 S A -0.0020
137 T A 0.6573
138 L A 1.6365
139 P A 1.4078
140 L A 1.9634
141 S A 1.4172
142 V A 1.7706
143 N A 0.1594
144 F A 0.9580
145 K A -0.6964
146 T A 0.2484
147 T A 0.7109
148 V A 1.8018
149 V A 1.6059
150 R A -0.6657
151 S A -0.4652
152 S A -0.6540
153 A A -0.5184
154 S A -0.5871
155 P A -0.8284
156 S A -1.0631
157 N A -1.5957
158 P A -0.9575
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 0.6284 6.7494 View CSV PDB
4.5 0.5604 6.7494 View CSV PDB
5.0 0.4784 6.7494 View CSV PDB
5.5 0.3979 6.7494 View CSV PDB
6.0 0.3327 6.7494 View CSV PDB
6.5 0.2885 6.7494 View CSV PDB
7.0 0.261 6.7494 View CSV PDB
7.5 0.2427 6.7494 View CSV PDB
8.0 0.2297 6.7494 View CSV PDB
8.5 0.2231 6.7494 View CSV PDB
9.0 0.2279 6.7494 View CSV PDB