Project name: f489e5a70fde9ca

Status: done

Started: 2026-08-09 08:36:02
Chain sequence(s) A: GYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPI
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 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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f489e5a70fde9ca/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.8123
Maximal score value
2.1699
Average score
-0.57
Total score value
-82.0754
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
24 G A -0.6328
25 Y A 0.3379
26 S A -0.6635
27 E A -1.8821
28 K A -1.3147
29 I A -0.7556
30 C A -0.9041
31 Q A -1.7244
32 I A 0.0000
33 D A -1.8806
34 R A -2.6897
35 L A 0.0000
36 I A -0.2274
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.5476
41 W A -1.0453
42 L A 0.0000
43 R A -2.3865
44 N A -2.4407
45 H A -1.9783
46 S A -1.8433
47 Q A -2.5052
48 F A 0.0000
49 Q A -1.7288
50 G A -0.2872
51 Y A 1.1177
52 V A 0.0000
53 G A 0.0000
54 Q A -1.3035
55 R A -2.3812
56 G A -2.3405
57 G A -2.1355
58 R A -1.6514
59 S A -1.5593
60 Q A -2.2250
61 V A 0.0000
62 S A -0.5550
63 Y A -0.0273
64 Y A 0.5272
65 P A -0.3428
66 A A -0.6958
67 E A -1.9416
68 N A -1.4265
69 S A -0.7698
70 Y A -0.0500
71 S A -0.9486
72 R A -1.5877
73 W A 0.0517
74 S A -0.3339
75 G A -0.2786
76 L A 0.1804
77 L A 0.2018
78 S A 0.0000
79 P A 0.0000
80 C A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A 0.3298
84 W A 0.3188
85 L A 0.5539
86 G A 0.3034
87 M A 0.9316
88 L A 2.1699
89 V A 1.8431
90 V A 0.0000
91 K A -1.9119
92 K A -2.5090
93 A A -1.9960
94 K A -2.5263
95 G A -1.3187
96 S A -0.8752
97 D A -0.7591
98 M A 0.3331
99 I A 0.3158
100 V A 0.1800
101 P A -0.0241
102 G A -0.0224
103 P A -0.4725
104 S A -1.4434
105 Y A 0.0000
106 K A -2.6958
107 G A -1.9578
108 K A -1.5475
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A 0.0000
113 R A -0.0587
114 P A -0.0399
115 T A 0.2969
116 F A 1.0703
117 D A -0.9865
118 G A -0.0113
119 Y A -0.0891
120 V A 0.0000
121 G A 0.0000
122 W A -0.7160
123 G A -0.2728
124 C A 0.0000
125 S A -1.2944
126 S A -1.2084
127 G A -1.3577
128 K A -1.3528
129 S A 0.0000
130 R A 0.0000
131 T A -1.8734
132 E A -2.8123
133 S A -1.6850
134 G A 0.0000
135 E A -1.1188
136 L A 0.3168
137 C A -0.4765
138 S A -0.7130
139 S A -1.1217
140 D A -1.3296
141 S A -1.0485
142 G A -0.9580
143 T A 0.0000
144 S A -0.7469
145 S A -0.1119
146 G A 0.0532
147 L A 0.6884
148 L A 0.0000
149 P A -1.2305
150 S A 0.0000
151 D A -2.2570
152 R A -1.4983
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0000
157 G A -0.3507
158 D A -0.6215
159 V A 0.1017
160 A A 0.1357
161 C A -0.2364
162 Q A -0.9069
163 P A -0.3230
164 M A 0.7688
165 T A 0.7382
166 P A 0.9298
167 I A 1.9877
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 -0.4493 4.6129 View CSV PDB
4.5 -0.5022 4.5495 View CSV PDB
5.0 -0.5661 4.4292 View CSV PDB
5.5 -0.6296 4.259 View CSV PDB
6.0 -0.6799 4.0624 View CSV PDB
6.5 -0.7066 3.9417 View CSV PDB
7.0 -0.71 3.9417 View CSV PDB
7.5 -0.6987 3.9417 View CSV PDB
8.0 -0.6794 3.9417 View CSV PDB
8.5 -0.6537 3.9417 View CSV PDB
9.0 -0.6215 3.9417 View CSV PDB