Project name: 569dcb66c3e99b0

Status: done

Started: 2026-08-16 06:53:58
Chain sequence(s) A: QCIQPGTGYNNGYFYSYWNDGRGGVTYCNGPGGQFSVNWSNSGNFVGGKGWQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPSTGATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSVNTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/569dcb66c3e99b0/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:31)
Show buried residues
Minimal score value
-2.5003
Maximal score value
1.9473
Average score
-0.4989
Total score value
-94.7825
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 Q A -0.7418
2 C A 0.2141
3 I A -0.0048
4 Q A -0.8229
5 P A -0.7674
6 G A -0.4590
7 T A 0.0171
8 G A 0.4385
9 Y A 0.8317
10 N A -0.5084
11 N A -1.4179
12 G A -0.7460
13 Y A -0.2093
14 F A 0.0000
15 Y A 0.2465
16 S A 0.0000
17 Y A 0.0000
18 W A -0.2618
19 N A -1.2437
20 D A -2.0345
21 G A -2.0242
22 R A -2.5003
23 G A -1.9380
24 G A -1.3377
25 V A -1.1612
26 T A -0.4448
27 Y A 0.0000
28 C A -0.1990
29 N A 0.0000
30 G A -0.8472
31 P A -1.0707
32 G A -1.0738
33 G A 0.0000
34 Q A -0.8909
35 F A 0.0000
36 S A -0.5421
37 V A 0.0000
38 N A -1.5314
39 W A 0.0000
40 S A -1.1758
41 N A -1.2243
42 S A 0.0000
43 G A 0.0000
44 N A -0.2773
45 F A 0.0000
46 V A 0.2226
47 G A 0.0000
48 G A 0.0000
49 K A 0.0000
50 G A 0.0000
51 W A 0.0217
52 Q A -0.2919
53 P A -0.4845
54 G A -0.7347
55 T A -0.9960
56 K A -1.9568
57 N A -1.8950
58 K A -0.6514
59 V A 0.6470
60 I A 0.0000
61 N A -0.8501
62 F A 0.0000
63 S A -0.7123
64 G A -0.5492
65 S A -0.7112
66 Y A -0.9016
67 N A -1.7730
68 P A -1.5757
69 N A -1.7510
70 G A -0.6256
71 N A 0.1280
72 S A 0.0000
73 Y A 0.1235
74 L A 0.0000
75 S A 0.0000
76 V A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 W A 0.0000
80 S A 0.0000
81 R A -1.2117
82 N A -1.7524
83 P A -1.0827
84 L A -0.2623
85 I A 0.0000
86 E A 0.0000
87 Y A 0.0000
88 Y A 0.0000
89 I A 0.0000
90 V A 0.0000
91 E A 0.0000
92 N A -0.8695
93 F A -0.3066
94 G A -0.6611
95 T A -0.2790
96 Y A 0.3139
97 N A -0.2867
98 P A 0.0000
99 S A 0.0000
100 T A -0.4991
101 G A -0.8312
102 A A -0.9043
103 T A -1.0944
104 K A -1.8394
105 L A -1.0131
106 G A -1.3893
107 E A -1.8524
108 V A -0.8300
109 T A -0.4640
110 S A 0.0000
111 D A -0.9542
112 G A -0.8835
113 S A 0.0000
114 V A -0.7824
115 Y A 0.0000
116 D A 0.0000
117 I A 0.0000
118 Y A -1.1288
119 R A -1.0245
120 T A -0.8720
121 Q A -0.9162
122 R A -0.8235
123 V A 0.3536
124 N A -1.1056
125 Q A -1.1448
126 P A -0.5190
127 S A 0.2559
128 I A 1.2250
129 I A 1.9473
130 G A 0.4235
131 T A -0.2447
132 A A -0.1030
133 T A -0.3018
134 F A 0.0000
135 Y A -0.0371
136 Q A 0.0000
137 Y A 0.0000
138 W A 0.0000
139 S A 0.0000
140 V A 0.0000
141 R A 0.0000
142 R A -2.4387
143 N A -2.4866
144 H A -1.9093
145 R A -1.2483
146 S A -0.6830
147 S A -0.7044
148 G A -0.7797
149 S A -0.4799
150 V A 0.0000
151 N A -0.5763
152 T A 0.0000
153 A A -1.3966
154 N A -1.3156
155 H A 0.0000
156 F A 0.0000
157 N A -2.1419
158 A A -1.6626
159 W A 0.0000
160 A A -1.3594
161 Q A -1.9804
162 Q A -1.6987
163 G A -1.2148
164 L A 0.0000
165 T A -0.7026
166 L A -0.5992
167 G A -0.9261
168 T A -0.8743
169 M A 0.0000
170 D A 0.0000
171 Y A 0.0000
172 Q A 0.0000
173 I A 0.0000
174 V A 0.0000
175 A A 0.0000
176 V A 0.0000
177 E A 0.0000
178 G A 0.0000
179 Y A 1.4320
180 F A 1.4830
181 S A 0.0000
182 S A -1.0544
183 G A -1.6007
184 S A -1.3150
185 A A 0.0000
186 S A -0.6756
187 I A 0.0000
188 T A -0.6896
189 V A 0.0000
190 S A -0.4072
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 -0.2233 3.6539 View CSV PDB
4.5 -0.2325 3.6539 View CSV PDB
5.0 -0.2424 3.6539 View CSV PDB
5.5 -0.2508 3.6539 View CSV PDB
6.0 -0.2552 3.6539 View CSV PDB
6.5 -0.2539 3.6539 View CSV PDB
7.0 -0.2466 3.6539 View CSV PDB
7.5 -0.2357 3.6538 View CSV PDB
8.0 -0.2231 3.6538 View CSV PDB
8.5 -0.2094 3.6535 View CSV PDB
9.0 -0.195 3.6528 View CSV PDB