Project name: 89c97fe35c6b8e

Status: done

Started: 2026-05-13 12:09:18
Chain sequence(s) A: PTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLS
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                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/89c97fe35c6b8e/tmp/folded.pdb                 (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)
Show buried residues
Minimal score value
-2.9488
Maximal score value
1.3631
Average score
-0.6088
Total score value
-120.5513
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 P A -0.2179
2 T A -0.0622
3 A A -0.1440
4 G A -0.3161
5 L A 0.2673
6 V A 0.2609
7 G A 0.0000
8 F A 0.4616
9 L A 0.0000
10 S A -1.1379
11 N A -2.1316
12 T A -1.1076
13 T A -0.9771
14 S A -0.7209
15 S A -0.8999
16 G A -1.5449
17 D A -2.0004
18 T A -0.9553
19 W A 0.0000
20 I A -0.4868
21 D A 0.0000
22 G A -0.3720
23 Y A 0.3229
24 R A -1.1231
25 C A -0.1843
26 M A -0.0331
27 N A -0.3035
28 A A 0.0000
29 T A -0.5984
30 V A 0.0000
31 T A -1.3812
32 K A -2.2338
33 A A -1.4334
34 A A -0.9193
35 K A -1.6519
36 V A -1.2609
37 E A -2.4706
38 N A -2.0901
39 G A 0.0000
40 F A 0.0000
41 K A -0.9945
42 F A 0.0000
43 T A -0.9014
44 G A -0.7438
45 P A -1.1558
46 G A -1.4328
47 S A 0.0000
48 R A -1.1298
49 A A 0.0000
50 T A -0.3811
51 W A 0.0000
52 P A -0.1264
53 V A 0.0000
54 N A -1.2484
55 S A -1.2941
56 R A -1.5124
57 W A 0.0565
58 D A -0.7361
59 I A 0.3289
60 K A -1.7062
61 Q A -1.4459
62 Y A 0.0000
63 G A -0.8263
64 F A -0.1700
65 V A 0.0000
66 D A 0.0000
67 Y A -0.0550
68 N A -0.8292
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.3157
73 A A 0.0000
74 M A -0.5255
75 A A 0.0000
76 T A -1.7929
77 I A 0.0000
78 H A -1.5321
79 Q A -0.9600
80 V A 0.2972
81 P A -0.3649
82 S A -0.8911
83 E A -1.7673
84 S A -0.8741
85 T A 0.0000
86 P A 0.0000
87 L A 0.0000
88 L A 0.0000
89 G A 0.0000
90 A A 0.0000
91 S A 0.0000
92 L A 0.0000
93 R A -1.7430
94 G A -2.2017
95 N A -2.5890
96 K A -2.8813
97 R A -2.3924
98 T A -1.7761
99 K A -1.3030
100 L A 0.0000
101 I A 0.0000
102 G A 0.0000
103 L A 0.0000
104 S A 0.0000
105 Y A 0.0000
106 G A 0.0000
107 A A -0.6319
108 G A -0.8227
109 G A -1.0092
110 K A -0.8661
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8432
116 D A -1.7162
117 G A -1.7251
118 T A -1.2050
119 K A -0.9398
120 T A 0.1798
121 V A 1.0675
122 Q A -0.2311
123 G A -0.5934
124 G A -0.3840
125 T A -1.1488
126 W A 0.0000
127 E A -2.6862
128 P A -1.8983
129 G A -2.2511
130 R A -2.8008
131 E A -2.9488
132 Y A 0.0000
133 Q A -1.1453
134 V A 0.0000
135 A A 0.0000
136 L A 0.0000
137 M A 0.0000
138 L A 0.0000
139 Q A -1.3408
140 D A -2.0099
141 G A 0.0000
142 N A -0.8268
143 K A -0.8291
144 G A 0.0000
145 F A 0.0373
146 V A 0.0000
147 Y A 0.5569
148 V A 0.0000
149 D A -1.1194
150 G A -0.1367
151 V A 1.3631
152 L A 0.8290
153 V A 0.0000
154 G A -0.4879
155 N A -1.2356
156 P A -0.4834
157 A A -0.1900
158 M A 0.4475
159 L A 0.0000
160 P A -0.9755
161 T A -1.2582
162 P A -1.4303
163 E A -2.4743
164 E A -2.3875
165 R A 0.0000
166 W A -0.2229
167 T A -0.7562
168 E A -1.1302
169 F A 0.0000
170 S A -0.9447
171 H A 0.0000
172 F A 0.0000
173 Y A 0.0000
174 F A 0.0000
175 G A 0.0000
176 G A 0.0000
177 D A 0.0000
178 E A -2.3446
179 G A -1.6306
180 D A -1.3529
181 S A -1.1099
182 G A -0.8653
183 S A 0.0000
184 D A -0.5865
185 A A 0.0000
186 T A -0.7893
187 L A 0.0000
188 T A -0.8129
189 D A -0.6261
190 V A 0.0000
191 F A 0.6145
192 L A 0.0000
193 Y A 0.0000
194 N A -0.6524
195 R A -1.0481
196 P A -0.6675
197 L A -0.1450
198 S A -0.1986
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 -0.2869 2.8582 View CSV PDB
4.5 -0.3418 2.667 View CSV PDB
5.0 -0.4081 2.3931 View CSV PDB
5.5 -0.4746 2.1289 View CSV PDB
6.0 -0.5295 2.1289 View CSV PDB
6.5 -0.5639 2.1289 View CSV PDB
7.0 -0.5766 2.1289 View CSV PDB
7.5 -0.5738 2.1289 View CSV PDB
8.0 -0.562 2.1289 View CSV PDB
8.5 -0.5435 2.1289 View CSV PDB
9.0 -0.5182 2.1289 View CSV PDB