Project name: 99ad9386d23ae75

Status: done

Started: 2026-02-27 02:28:17
Chain sequence(s) A: SMLESLVGKISNALTQVQSTGQNIDDLYADLVAGYEAGTLGQIETYRNQLQALLAQLGDALDELVVSVRELQLYVKENNVSENLLGHLEEMLTALDEYKWIFQQANALFTQLIVGLATGRTTQEQLDAIIAQLEALRPQGEQVSTKIDSLMNKIKEELYE
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/99ad9386d23ae75/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:44)
Show buried residues
Minimal score value
-3.4288
Maximal score value
0.2875
Average score
-1.2446
Total score value
-199.1381
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 S A -0.3255
2 M A 0.1936
3 L A -0.3643
4 E A -1.2979
5 S A -0.8944
6 L A 0.0000
7 V A 0.0000
8 G A -1.4503
9 K A -2.0351
10 I A 0.0000
11 S A -1.3541
12 N A -2.1278
13 A A 0.0000
14 L A 0.0000
15 T A -1.1995
16 Q A -1.8089
17 V A 0.0000
18 Q A -1.5233
19 S A -1.4466
20 T A 0.0000
21 G A -1.8347
22 Q A -2.7844
23 N A -2.7972
24 I A 0.0000
25 D A -2.6182
26 D A -3.2029
27 L A -2.0348
28 Y A 0.0000
29 A A -1.5776
30 D A -2.2650
31 L A 0.0000
32 V A -0.8400
33 A A -1.0347
34 G A -1.0138
35 Y A -1.2318
36 E A -2.0811
37 A A -0.9366
38 G A -0.9562
39 T A -0.7258
40 L A -0.8521
41 G A -1.1109
42 Q A -1.6693
43 I A 0.0000
44 E A -1.8765
45 T A -1.5929
46 Y A -1.5416
47 R A -1.8336
48 N A -2.4170
49 Q A -2.0090
50 L A 0.0000
51 Q A -1.7902
52 A A -1.1381
53 L A -1.1299
54 L A 0.0000
55 A A -1.0225
56 Q A -1.5488
57 L A 0.0000
58 G A -1.9947
59 D A -3.0445
60 A A 0.0000
61 L A 0.0000
62 D A -2.7108
63 E A -2.7502
64 L A 0.0000
65 V A -1.0144
66 V A -0.5717
67 S A 0.0000
68 V A 0.0000
69 R A -1.8887
70 E A -1.3854
71 L A 0.0000
72 Q A 0.0000
73 L A -0.4691
74 Y A -0.8004
75 V A 0.0000
76 K A -2.4661
77 E A -2.6598
78 N A -2.2037
79 N A -2.4209
80 V A -1.2508
81 S A -1.7115
82 E A -2.7534
83 N A -2.5215
84 L A 0.0000
85 L A -1.8102
86 G A -2.2810
87 H A -2.3878
88 L A 0.0000
89 E A -3.1135
90 E A -3.0583
91 M A 0.0000
92 L A -1.7803
93 T A -1.9651
94 A A 0.0000
95 L A 0.0000
96 D A -2.2872
97 E A -1.8197
98 Y A -1.4370
99 K A -1.5086
100 W A -0.5463
101 I A 0.0000
102 F A -0.8180
103 Q A -1.3071
104 Q A -0.9496
105 A A -0.9354
106 N A -0.9142
107 A A -0.6775
108 L A -0.3987
109 F A 0.0000
110 T A -0.4423
111 Q A -0.4036
112 L A 0.0000
113 I A 0.0000
114 V A 0.2875
115 G A 0.0000
116 L A -0.4922
117 A A -0.5422
118 T A -0.5049
119 G A -1.3041
120 R A -2.0701
121 T A -1.8552
122 T A -2.3577
123 Q A -3.0711
124 E A -3.4288
125 Q A -2.8197
126 L A 0.0000
127 D A -2.8417
128 A A -1.8376
129 I A -1.2693
130 I A -1.0406
131 A A -1.1463
132 Q A -1.1914
133 L A 0.0000
134 E A -1.9068
135 A A -1.1780
136 L A 0.0000
137 R A -2.0188
138 P A -1.9621
139 Q A -2.0117
140 G A 0.0000
141 E A -2.7476
142 Q A -2.6374
143 V A 0.0000
144 S A -1.7419
145 T A -1.7450
146 K A -2.1361
147 I A 0.0000
148 D A -1.7488
149 S A -1.5450
150 L A 0.0000
151 M A 0.0000
152 N A -2.9321
153 K A -2.9786
154 I A 0.0000
155 K A -2.6046
156 E A -3.2087
157 E A -2.3661
158 L A -1.1231
159 Y A -0.5574
160 E A -1.9426
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 -0.5626 1.9783 View CSV PDB
4.5 -0.6749 1.8341 View CSV PDB
5.0 -0.8212 1.656 View CSV PDB
5.5 -0.9803 1.4727 View CSV PDB
6.0 -1.1294 1.3115 View CSV PDB
6.5 -1.2489 1.1946 View CSV PDB
7.0 -1.3307 1.1242 View CSV PDB
7.5 -1.3804 1.0839 View CSV PDB
8.0 -1.4098 1.0596 View CSV PDB
8.5 -1.4255 1.0485 View CSV PDB
9.0 -1.4272 1.0582 View CSV PDB