Project name: 1a1f762cd877e60

Status: done

Started: 2025-12-30 05:22:35
Chain sequence(s) A: VVLAALLQGVQSQVQLVESGGGLVQAGGSLRLSCAASRLTYNLYAMGWFRQAPGNEREFVAAIMWVDGTTYYADSVKGRFTISRDNAKNTLYLQMSGLKPEDTAVYYCAAKFHLYGSTFVHELENEYDDWGQGTQVTVSSDDWGQGTQVTVSS
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                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1a1f762cd877e60/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-3.33
Maximal score value
3.4039
Average score
-0.5138
Total score value
-78.6067
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 V A 3.0416
2 V A 3.4039
3 L A 3.1115
4 A A 2.1600
5 A A 1.7621
6 L A 2.1472
7 L A 1.9224
8 Q A 0.2183
9 G A 0.3122
10 V A 0.7263
11 Q A -1.0222
12 S A -1.1772
13 Q A -2.0205
14 V A 0.0000
15 Q A -1.4875
16 L A 0.0000
17 V A 1.1711
18 E A 0.0000
19 S A -0.5040
20 G A -1.1445
21 G A -0.8522
22 G A -0.1162
23 L A 1.0073
24 V A 0.0000
25 Q A -1.6704
26 A A -1.8987
27 G A -1.1852
28 G A -0.7515
29 S A -1.0545
30 L A -0.9410
31 R A -2.0952
32 L A 0.0000
33 S A -0.4019
34 C A 0.0000
35 A A -0.2599
36 A A -0.6564
37 S A -1.1932
38 R A -1.5774
39 L A -0.4964
40 T A 0.0713
41 Y A 0.6994
42 N A -0.3297
43 L A 0.0000
44 Y A 0.3351
45 A A 0.0000
46 M A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.0336
52 A A -1.8670
53 P A -1.2597
54 G A -1.7299
55 N A -2.9201
56 E A -3.3300
57 R A -2.6058
58 E A -2.5680
59 F A 0.0000
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 I A 0.0000
64 M A 0.0000
65 W A 0.3117
66 V A 0.8678
67 D A -0.9607
68 G A -0.5533
69 T A -0.2691
70 T A -0.0353
71 Y A -0.1306
72 Y A -0.9143
73 A A -1.6731
74 D A -2.4564
75 S A -1.7936
76 V A 0.0000
77 K A -2.5996
78 G A -1.7732
79 R A -1.5349
80 F A 0.0000
81 T A -0.7873
82 I A 0.0000
83 S A -0.6229
84 R A -1.3329
85 D A -1.9741
86 N A -2.1184
87 A A -1.6000
88 K A -2.5526
89 N A -1.9793
90 T A 0.0000
91 L A 0.0000
92 Y A -0.7081
93 L A 0.0000
94 Q A -1.2438
95 M A 0.0000
96 S A -0.9919
97 G A -0.9787
98 L A 0.0000
99 K A -1.9705
100 P A -1.8966
101 E A -2.2200
102 D A 0.0000
103 T A -0.9011
104 A A 0.0000
105 V A -0.6228
106 Y A 0.0000
107 Y A -0.2702
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 K A -0.9008
112 F A 0.0000
113 H A -0.2556
114 L A 0.7865
115 Y A 1.2595
116 G A 0.2192
117 S A 0.2366
118 T A 0.3007
119 F A 0.5296
120 V A 0.2945
121 H A -0.4244
122 E A -1.4919
123 L A -0.4638
124 E A -1.4710
125 N A -1.7343
126 E A -1.2080
127 Y A 0.0000
128 D A -1.8598
129 D A 0.0000
130 W A -0.3184
131 G A -0.1731
132 Q A -0.8831
133 G A -0.5392
134 T A -0.7128
135 Q A -1.0775
136 V A 0.0000
137 T A -0.3154
138 V A 0.0000
139 S A -1.3807
140 S A -2.0945
141 D A -2.8913
142 D A -2.9017
143 W A -1.1015
144 G A -1.4688
145 Q A -2.2572
146 G A -1.3071
147 T A -0.7502
148 Q A -0.4683
149 V A 1.5450
150 T A 1.2033
151 V A 1.9248
152 S A 0.7499
153 S A 0.1400
Download PDB file
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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 -0.2753 3.7641 View CSV PDB
4.5 -0.336 3.7641 View CSV PDB
5.0 -0.4062 3.7641 View CSV PDB
5.5 -0.4753 3.7641 View CSV PDB
6.0 -0.5333 3.7641 View CSV PDB
6.5 -0.5743 3.7641 View CSV PDB
7.0 -0.5998 3.7641 View CSV PDB
7.5 -0.6153 3.7641 View CSV PDB
8.0 -0.6235 3.7641 View CSV PDB
8.5 -0.624 3.7641 View CSV PDB
9.0 -0.6165 3.7641 View CSV PDB