Project name: 534a6cd91aa748a

Status: done

Started: 2026-04-07 14:10:46
Chain sequence(s) A: HGVLCKAERLDRLLAAVRAAAAEAEAATGARHTVRELSPAAVAALREASGGGAADLEGGVLVEHATPGPADGDAAALIGGRVYSALTGQPLSVAGADVVATSTPVSAHTAADLFAGALMAHAAGTRYLAFRRSAGAPGGEADELARLPVGTRVTVAVAGTTGRAVVRLVGRAEVDGDLWLVVEVEELTIPLADS
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                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/534a6cd91aa748a/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:55)
Show buried residues
Minimal score value
-3.2038
Maximal score value
0.5668
Average score
-0.7234
Total score value
-140.3371
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 H A 0.0000
2 G A 0.0000
3 V A 0.0000
4 L A 0.0000
5 C A 0.0000
6 K A -2.2987
7 A A -2.3799
8 E A -3.1583
9 R A -3.0170
10 L A -2.6056
11 D A -3.2038
12 R A -2.9996
13 L A 0.0000
14 L A -1.9426
15 A A -1.3979
16 A A 0.0000
17 V A 0.0000
18 R A -1.8394
19 A A -1.0665
20 A A 0.0000
21 A A 0.0000
22 A A -1.4302
23 E A -1.7207
24 A A 0.0000
25 E A -1.7992
26 A A -0.9840
27 A A -0.6436
28 T A -1.0541
29 G A -1.2710
30 A A 0.0000
31 R A -2.3819
32 H A -1.6453
33 T A -1.0801
34 V A 0.0000
35 R A -2.2651
36 E A -2.3759
37 L A 0.0000
38 S A -0.8214
39 P A -0.7920
40 A A -0.4077
41 A A 0.0000
42 V A 0.0000
43 A A -0.9638
44 A A -1.2300
45 L A 0.0000
46 R A -2.1904
47 E A -2.4344
48 A A -1.6656
49 S A 0.0000
50 G A -1.4158
51 G A -1.7570
52 G A -1.6678
53 A A 0.0000
54 A A -2.0780
55 D A -2.5577
56 L A 0.0000
57 E A -2.8009
58 G A 0.0000
59 G A 0.0000
60 V A 0.0000
61 L A 0.0000
62 V A 0.0000
63 E A -0.8578
64 H A -0.9308
65 A A -0.8010
66 T A -0.8584
67 P A -0.9461
68 G A -0.8414
69 P A -0.6876
70 A A -1.0291
71 D A 0.0000
72 G A -0.9153
73 D A -1.3789
74 A A 0.0000
75 A A 0.0000
76 A A 0.0000
77 L A -0.6776
78 I A 0.0000
79 G A 0.0000
80 G A 0.0000
81 R A -1.2899
82 V A 0.0000
83 Y A 0.0000
84 S A -0.8202
85 A A -0.7484
86 L A 0.0000
87 T A -0.7275
88 G A -0.9962
89 Q A -1.2958
90 P A -1.2212
91 L A 0.0000
92 S A -0.6044
93 V A 0.0000
94 A A -0.5854
95 G A 0.0000
96 A A -0.5409
97 D A -0.8839
98 V A 0.0000
99 V A 0.5527
100 A A 0.1673
101 T A -0.0445
102 S A -0.4888
103 T A -0.5826
104 P A -0.1188
105 V A 0.0801
106 S A -0.0527
107 A A -0.0806
108 H A -0.4158
109 T A 0.0000
110 A A 0.0000
111 A A 0.0000
112 D A 0.0000
113 L A 0.0000
114 F A 0.0000
115 A A 0.0000
116 G A 0.0000
117 A A 0.0000
118 L A 0.0000
119 M A 0.0000
120 A A 0.0000
121 H A -1.3068
122 A A -0.7598
123 A A 0.0000
124 G A -1.0392
125 T A 0.0000
126 R A -2.1532
127 Y A 0.0000
128 L A 0.0000
129 A A 0.0000
130 F A 0.0000
131 R A -1.0420
132 R A -1.2901
133 S A -0.9386
134 A A -0.7859
135 G A -0.6800
136 A A -0.6000
137 P A -0.8599
138 G A -1.0405
139 G A -1.0662
140 E A 0.0000
141 A A 0.0000
142 D A -1.3711
143 E A -1.2700
144 L A 0.0000
145 A A -1.1229
146 R A -1.8121
147 L A -0.8268
148 P A -0.2092
149 V A 0.5668
150 G A -0.1634
151 T A -0.8445
152 R A -2.3013
153 V A 0.0000
154 T A -0.9822
155 V A 0.0000
156 A A -0.2817
157 V A 0.0000
158 A A -0.4491
159 G A -0.6539
160 T A -0.3903
161 T A -0.2218
162 G A 0.0000
163 R A -0.8565
164 A A 0.0000
165 V A 0.0000
166 V A 0.0000
167 R A -2.0239
168 L A 0.0000
169 V A -0.2722
170 G A 0.0000
171 R A -0.9520
172 A A -1.7689
173 E A -2.5558
174 V A 0.0000
175 D A -2.4622
176 G A -1.9684
177 D A -1.7214
178 L A -1.3609
179 W A 0.0000
180 L A 0.0000
181 V A 0.0000
182 V A 0.0000
183 E A -1.7552
184 V A 0.0000
185 E A -2.4413
186 E A -2.4570
187 L A -1.1632
188 T A -0.2462
189 I A 0.3000
190 P A 0.4420
191 L A 0.4979
192 A A -0.5658
193 D A -1.8545
194 S A -1.2915
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 -0.3916 2.1498 View CSV PDB
4.5 -0.4527 2.1138 View CSV PDB
5.0 -0.5292 2.0754 View CSV PDB
5.5 -0.6107 2.0379 View CSV PDB
6.0 -0.6887 2.0004 View CSV PDB
6.5 -0.7561 1.9606 View CSV PDB
7.0 -0.8089 1.9184 View CSV PDB
7.5 -0.8494 1.8754 View CSV PDB
8.0 -0.8825 1.834 View CSV PDB
8.5 -0.9093 1.7979 View CSV PDB
9.0 -0.9283 1.7723 View CSV PDB