Project name: RFd3T1D9270126_2

Status: done

Started: 2026-02-28 03:38:22
Chain sequence(s) A: SANLIQKMKQLTAQNTLQIQLLEQQQPLISNQNQADQTRVQQVLKAAGVSVADLLPDDTGFSISADAIFASNANLVAAISSILAAVANEAAQNNLALAASLASFALNVCILAKADSSLIAIVSSMCANLIALGKLVTSPVATIILSSVSQIVALALANLGSQYLAKVLACLKAAFETLLASLSSDKSIATAFSDAMNLLIQNTSAIL
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                                          (00:02:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5ac87707b6a9721/tmp/folded.pdb                (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:42)
Show buried residues
Minimal score value
-4.355
Maximal score value
1.8704
Average score
-0.5862
Total score value
-121.3536
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 S A -0.6448
2 A A -1.0547
3 N A -2.1896
4 L A 0.0000
5 I A -1.8689
6 Q A -2.7948
7 K A -2.6776
8 M A 0.0000
9 K A -3.0260
10 Q A -2.6695
11 L A -1.6842
12 T A 0.0000
13 A A -1.0523
14 Q A -1.2210
15 N A -0.6607
16 T A -0.0861
17 L A 0.6081
18 Q A -0.2062
19 I A 0.0000
20 Q A -0.8379
21 L A -0.0977
22 L A 0.0000
23 E A -1.2757
24 Q A -1.6732
25 Q A -1.2153
26 Q A -1.3666
27 P A -0.9064
28 L A -0.1624
29 I A -0.9714
30 S A -1.7421
31 N A -2.5662
32 Q A -2.9570
33 N A -3.6957
34 Q A -3.6234
35 A A -3.3063
36 D A -4.3550
37 Q A -3.8721
38 T A -2.6971
39 R A -3.1911
40 V A -1.2953
41 Q A -1.7194
42 Q A -2.0653
43 V A 0.3106
44 L A -0.0504
45 K A -1.5158
46 A A -0.4158
47 A A -0.1743
48 G A -0.5003
49 V A 0.4985
50 S A 0.4704
51 V A 1.8704
52 A A 0.7215
53 D A -0.2461
54 L A 1.5657
55 L A 0.7374
56 P A -1.1717
57 D A -2.5693
58 D A -2.5722
59 T A -1.1786
60 G A -1.0513
61 F A -0.0001
62 S A 0.1136
63 I A 0.1406
64 S A -0.3264
65 A A -0.3026
66 D A -1.2397
67 A A -0.5246
68 I A 0.0000
69 F A 0.9974
70 A A -0.0423
71 S A -0.3328
72 N A -0.6732
73 A A -0.3640
74 N A -0.5736
75 L A 0.0000
76 V A 0.0000
77 A A -0.3431
78 A A 0.0000
79 I A 0.0000
80 S A 0.0000
81 S A -0.0022
82 I A 0.0000
83 L A 0.0000
84 A A -0.0847
85 A A -0.0835
86 V A 0.0000
87 A A 0.0000
88 N A -1.0248
89 E A -1.2890
90 A A 0.0000
91 A A -1.5670
92 Q A -2.3055
93 N A -2.2888
94 N A -1.1685
95 L A -0.4230
96 A A -0.3396
97 L A -0.5290
98 A A 0.0000
99 A A 0.2263
100 S A -0.3405
101 L A 0.0000
102 A A 0.0656
103 S A -0.1164
104 F A 0.0898
105 A A 0.0000
106 L A 0.5792
107 N A -0.1193
108 V A 0.0000
109 C A 0.0000
110 I A 1.1675
111 L A 1.7101
112 A A 0.4806
113 K A -0.9854
114 A A -0.9953
115 D A -2.0139
116 S A -0.9978
117 S A -0.6786
118 L A 0.0000
119 I A -0.0819
120 A A -0.0086
121 I A 0.0940
122 V A 0.0000
123 S A 0.1031
124 S A -0.1150
125 M A 0.0000
126 C A 0.0000
127 A A 0.0438
128 N A -0.2439
129 L A 0.0000
130 I A 0.0024
131 A A -0.2044
132 L A 0.0000
133 G A 0.0000
134 K A -1.6104
135 L A 0.1740
136 V A 0.0000
137 T A -0.5103
138 S A -0.5149
139 P A -0.1543
140 V A 0.0000
141 A A 0.0000
142 T A -0.0597
143 I A 0.0163
144 I A 0.0000
145 L A 0.0000
146 S A -0.2773
147 S A 0.0000
148 V A 0.0000
149 S A -0.3438
150 Q A -0.5867
151 I A 0.0000
152 V A 0.0000
153 A A -0.2858
154 L A -0.3182
155 A A 0.0000
156 L A 0.0000
157 A A -0.4867
158 N A -1.1365
159 L A -0.3879
160 G A -0.8321
161 S A -1.0206
162 Q A -1.4374
163 Y A -0.8021
164 L A 0.0000
165 A A -1.1340
166 K A -1.6831
167 V A 0.0000
168 L A 0.0000
169 A A -0.6538
170 C A 0.0000
171 L A 0.0000
172 K A -0.6598
173 A A -0.3315
174 A A 0.0000
175 F A 0.0000
176 E A -0.7812
177 T A -0.4912
178 L A 0.0000
179 L A -0.0146
180 A A -0.4963
181 S A 0.0000
182 L A 0.0000
183 S A -0.8250
184 S A -1.4186
185 D A -2.3988
186 K A -1.8786
187 S A -1.1342
188 I A -0.5213
189 A A 0.0000
190 T A -0.7146
191 A A 0.0000
192 F A 0.0000
193 S A -1.0690
194 D A -1.5497
195 A A 0.0000
196 M A 0.0000
197 N A -2.0675
198 L A -1.0559
199 L A 0.0000
200 I A 0.0000
201 Q A -1.3953
202 N A -1.0417
203 T A 0.0000
204 S A 0.0083
205 A A 0.0839
206 I A 0.4087
207 L A 1.0428
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 -0.2201 3.8503 View CSV PDB
4.5 -0.266 3.7207 View CSV PDB
5.0 -0.3182 3.5838 View CSV PDB
5.5 -0.3697 3.4483 View CSV PDB
6.0 -0.4126 3.3215 View CSV PDB
6.5 -0.4409 3.2092 View CSV PDB
7.0 -0.4552 3.1103 View CSV PDB
7.5 -0.4605 3.0222 View CSV PDB
8.0 -0.4595 2.9485 View CSV PDB
8.5 -0.4506 3.0382 View CSV PDB
9.0 -0.4303 3.2045 View CSV PDB