Project name: 677a32fa242221f

Status: done

Started: 2026-02-27 13:07:19
Chain sequence(s) A: SERERYEAELARVDAAVEAGGGTRSGALGATARGLLALRHTLERLLRRCPDPSLLQPIVDAFCDCVLRLLELIAANPVTPEEQEWAKRALAEARAAVEAGDLATVLAITGRLIELHIRRILANPRASLAERAAAQSPEAVRRILEMARIVADAADRVLEELEKHPELLAVVES
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/677a32fa242221f/tmp/folded.pdb                (00:05:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:28)
Show buried residues
Minimal score value
-4.6624
Maximal score value
1.1695
Average score
-1.177
Total score value
-203.6207
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 -2.9142
2 E A -4.2218
3 R A -4.6266
4 E A -4.6624
5 R A -4.3147
6 Y A -3.1843
7 E A -3.3469
8 A A -2.2193
9 E A -1.7301
10 L A -1.1454
11 A A -0.9468
12 R A -1.1953
13 V A 0.0000
14 D A -1.1496
15 A A -0.8875
16 A A 0.0000
17 V A -1.0708
18 E A -2.0130
19 A A -0.8977
20 G A 0.0000
21 G A -1.0863
22 G A -0.9975
23 T A -0.4562
24 R A -0.4109
25 S A 0.0000
26 G A -0.7360
27 A A 0.1180
28 L A 0.0000
29 G A 0.0000
30 A A -0.3342
31 T A 0.0000
32 A A 0.0000
33 R A -0.7879
34 G A -0.3988
35 L A 0.0000
36 L A 0.0000
37 A A -0.3103
38 L A 0.0000
39 R A -0.6101
40 H A -1.1354
41 T A -0.3468
42 L A 0.0000
43 E A -1.2366
44 R A -1.6048
45 L A 0.0000
46 L A -0.9916
47 R A -2.5937
48 R A -2.7526
49 C A -1.7124
50 P A -1.5508
51 D A -1.5186
52 P A -1.3068
53 S A -0.8783
54 L A -0.9229
55 L A 0.0000
56 Q A -1.5631
57 P A -1.5158
58 I A 0.0000
59 V A -0.9222
60 D A -2.0073
61 A A 0.0000
62 F A 0.0000
63 C A 0.0000
64 D A -2.1566
65 C A 0.0000
66 V A 0.0000
67 L A 0.0000
68 R A -2.4516
69 L A 0.0000
70 L A 0.0000
71 E A -2.6253
72 L A -1.4313
73 I A 0.0000
74 A A 0.0000
75 A A -0.7863
76 N A -0.7766
77 P A -0.1897
78 V A 1.1695
79 T A -0.3368
80 P A -1.4854
81 E A -2.6301
82 E A 0.0000
83 Q A -2.7874
84 E A -3.7218
85 W A -2.4544
86 A A 0.0000
87 K A -3.9660
88 R A -3.6779
89 A A 0.0000
90 L A -2.6739
91 A A -2.4292
92 E A -2.8057
93 A A 0.0000
94 R A -2.6032
95 A A -1.8197
96 A A 0.0000
97 V A -1.6856
98 E A -2.1429
99 A A -1.2846
100 G A -1.2382
101 D A -1.1891
102 L A -0.2381
103 A A -0.0967
104 T A -0.3866
105 V A 0.0000
106 L A -0.2942
107 A A -0.3829
108 I A 0.0000
109 T A 0.0000
110 G A -1.0606
111 R A -1.9577
112 L A 0.0000
113 I A 0.0000
114 E A -1.5348
115 L A -1.1457
116 H A 0.0000
117 I A 0.0000
118 R A -1.8248
119 R A -0.7059
120 I A 0.0000
121 L A -0.8196
122 A A -0.9643
123 N A 0.0000
124 P A -1.1488
125 R A -1.9926
126 A A -1.2612
127 S A -0.5869
128 L A 0.5901
129 A A -0.3588
130 E A -1.9193
131 R A -1.3348
132 A A -0.7386
133 A A -1.1403
134 A A -0.9850
135 Q A -1.9570
136 S A -1.4342
137 P A -1.7837
138 E A -2.6614
139 A A -1.4587
140 V A -1.0834
141 R A -2.3133
142 R A -1.8972
143 I A 0.0000
144 L A -0.0758
145 E A -1.1676
146 M A 0.0000
147 A A -1.0722
148 R A -2.1489
149 I A 0.0000
150 V A 0.0000
151 A A -2.2666
152 D A -3.2278
153 A A 0.0000
154 A A -2.1456
155 D A -3.3658
156 R A -3.7652
157 V A 0.0000
158 L A -1.9181
159 E A -3.5802
160 E A -2.7975
161 L A 0.0000
162 E A -3.3997
163 K A -3.1800
164 H A -2.1321
165 P A -1.6060
166 E A -1.6522
167 L A 0.0000
168 L A -0.9742
169 A A -0.7146
170 V A -1.0614
171 V A -0.7893
172 E A -1.5556
173 S A -0.8712
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 -0.9323 1.9591 View CSV PDB
4.5 -1.0414 1.9145 View CSV PDB
5.0 -1.189 1.8548 View CSV PDB
5.5 -1.3527 1.79 View CSV PDB
6.0 -1.5084 1.7301 View CSV PDB
6.5 -1.6337 1.6851 View CSV PDB
7.0 -1.7157 1.66 View CSV PDB
7.5 -1.761 1.6494 View CSV PDB
8.0 -1.7852 1.6456 View CSV PDB
8.5 -1.7973 1.6444 View CSV PDB
9.0 -1.7996 1.644 View CSV PDB