Project name: 9e802c021b33b6a

Status: done

Started: 2026-05-06 04:34:27
Chain sequence(s) A: LTLAQQVAGLKAAAKAALDAAVADGVLSPAQAAAALAAFTAAVAAAKAQAADLSAISAAANATLAAVAGIGAAVLAAFSAAVAAIGTTAGVSVAISAALAAKLKADALNNPLSAEALLELSAQLSDTANKSTAQAIKDKITAANLPLSVISKLVKSYNAAADTLSAAAILDTVNALIAAA
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9e802c021b33b6a/tmp/folded.pdb                (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)
Show buried residues
Minimal score value
-2.4305
Maximal score value
0.2719
Average score
-0.4979
Total score value
-89.619
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 L A 0.1222
2 T A 0.1854
3 L A -0.1091
4 A A -0.1332
5 Q A -0.5551
6 Q A -0.4825
7 V A -0.3930
8 A A -0.3511
9 G A -0.4011
10 L A 0.0000
11 K A -0.9173
12 A A -0.5723
13 A A 0.0000
14 A A 0.0000
15 K A -1.3401
16 A A -0.8111
17 A A 0.0000
18 L A 0.0000
19 D A -1.3141
20 A A -0.7919
21 A A 0.0000
22 V A -0.4732
23 A A -0.8433
24 D A -1.6588
25 G A -0.8362
26 V A 0.0357
27 L A 0.0000
28 S A -0.4682
29 P A -0.4038
30 A A -0.2569
31 Q A -0.3838
32 A A 0.0000
33 A A -0.2674
34 A A 0.0245
35 A A 0.0000
36 L A -0.0713
37 A A 0.1191
38 A A 0.2245
39 F A 0.0000
40 T A -0.0965
41 A A 0.0561
42 A A -0.0006
43 V A 0.0000
44 A A -0.3763
45 A A -0.4557
46 A A 0.0000
47 K A -1.3042
48 A A -0.8859
49 Q A -1.6270
50 A A -1.1215
51 A A -1.3486
52 D A -1.8711
53 L A -0.5859
54 S A -0.5652
55 A A -0.6574
56 I A 0.0000
57 S A -0.3483
58 A A -0.0627
59 A A -0.0279
60 A A 0.0000
61 N A -0.2098
62 A A 0.0146
63 T A 0.0604
64 L A 0.0000
65 A A 0.0647
66 A A 0.1216
67 V A 0.1479
68 A A 0.0223
69 G A -0.1237
70 I A 0.0000
71 G A -0.0376
72 A A 0.0526
73 A A 0.1188
74 V A 0.0000
75 L A 0.2342
76 A A 0.1787
77 A A 0.2105
78 F A 0.0000
79 S A 0.0645
80 A A 0.2060
81 A A 0.2483
82 V A 0.1766
83 A A 0.2074
84 A A 0.2007
85 I A 0.2119
86 G A -0.3473
87 T A -0.1843
88 T A -0.4449
89 A A -0.4174
90 G A -0.6628
91 V A -0.5768
92 S A -0.1786
93 V A 0.1068
94 A A -0.4356
95 I A -0.1722
96 S A -0.2223
97 A A -0.5175
98 A A -0.3279
99 L A -0.2597
100 A A -0.7695
101 A A -1.1458
102 K A -1.7318
103 L A -0.9711
104 K A -1.9630
105 A A -1.3396
106 D A -1.2566
107 A A -0.7869
108 L A -0.0522
109 N A -1.3865
110 N A -1.5226
111 P A -0.6724
112 L A 0.0163
113 S A -0.6516
114 A A -0.6356
115 E A -1.5507
116 A A -0.6843
117 L A -0.2769
118 L A 0.2719
119 E A -1.4700
120 L A -0.2827
121 S A -0.0441
122 A A -0.5969
123 Q A -1.0799
124 L A 0.0743
125 S A -0.6322
126 D A -1.8805
127 T A -1.2711
128 A A -1.0779
129 N A -1.2132
130 K A -1.4309
131 S A -1.1956
132 T A -0.7422
133 A A 0.0000
134 Q A -1.9229
135 A A -1.5183
136 I A 0.0000
137 K A -1.7354
138 D A -2.4305
139 K A -2.2106
140 I A 0.0000
141 T A -1.3485
142 A A -1.1545
143 A A -1.0008
144 N A -1.2145
145 L A -0.1945
146 P A 0.1505
147 L A 0.2190
148 S A -0.1544
149 V A -0.3194
150 I A 0.0000
151 S A -1.2120
152 K A -2.1203
153 L A 0.0000
154 V A 0.0000
155 K A -2.3854
156 S A -1.4305
157 Y A 0.0000
158 N A -1.4630
159 A A -1.1242
160 A A -0.7281
161 A A -0.7849
162 D A -1.7152
163 T A -0.6960
164 L A 0.1816
165 S A -0.0249
166 A A -0.0933
167 A A -0.1607
168 A A -0.3367
169 I A 0.0000
170 L A -0.3618
171 D A -1.6515
172 T A -0.7056
173 V A 0.0000
174 N A -1.0388
175 A A -0.4111
176 L A -0.1242
177 I A -0.1496
178 A A 0.1670
179 A A 0.2620
180 A A 0.1468
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 0.1633 2.258 View CSV PDB
4.5 0.1046 2.2296 View CSV PDB
5.0 0.0388 2.1976 View CSV PDB
5.5 -0.0221 2.1641 View CSV PDB
6.0 -0.0661 2.1301 View CSV PDB
6.5 -0.0874 2.0961 View CSV PDB
7.0 -0.0899 2.0621 View CSV PDB
7.5 -0.0807 2.0287 View CSV PDB
8.0 -0.0635 1.9968 View CSV PDB
8.5 -0.0371 1.9689 View CSV PDB
9.0 0.0013 1.9488 View CSV PDB