Project name: 2e9c2e346f94e59

Status: done

Started: 2026-08-13 17:54:35
Chain sequence(s) A: MSALLRLLRTGAPAAACLRLGTSAGTGSRRAMALYHTEERGQPCSQNYRLFFNIDDVKKFKPGYLEATLNWFRLYKVPDGKPENQFAFNGEFKNKAFALEVIKSTHQCWKALLMKKCNGGAINCTNVQISDSPFRCTQEEARSLVESVSSSPNKESNEEEQVWHFLGK
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                                          (00:04:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2e9c2e346f94e59/tmp/folded.pdb                (00:04:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:04)
Show buried residues
Minimal score value
-4.0378
Maximal score value
1.538
Average score
-1.0966
Total score value
-184.2247
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 M A 0.0000
2 S A 0.0000
3 A A -0.6773
4 L A -0.2771
5 L A 0.0000
6 R A 0.0000
7 L A 0.0000
8 L A 0.0000
9 R A -0.6185
10 T A -0.7066
11 G A -0.8842
12 A A -0.7027
13 P A -1.2921
14 A A 0.0000
15 A A -0.5812
16 A A 0.0000
17 C A 0.0000
18 L A 0.0000
19 R A -0.6308
20 L A 0.0000
21 G A -1.1895
22 T A -0.5434
23 S A 0.0000
24 A A 0.0000
25 G A 0.0000
26 T A 0.0000
27 G A 0.0000
28 S A 0.0000
29 R A -0.8506
30 R A -0.9257
31 A A 0.0000
32 M A 0.0000
33 A A 0.0000
34 L A 0.0000
35 Y A 0.2669
36 H A -0.8432
37 T A -1.4362
38 E A -2.7289
39 E A -2.8763
40 R A -2.7543
41 G A -1.9060
42 Q A -1.5781
43 P A -0.7321
44 C A -0.8383
45 S A -1.1484
46 Q A -1.7463
47 N A -1.3012
48 Y A -0.9142
49 R A -1.8354
50 L A -0.7250
51 F A 0.0000
52 F A -0.4288
53 N A -1.4809
54 I A 0.0000
55 D A -2.1202
56 D A -1.7695
57 V A 0.0000
58 K A -3.0706
59 K A -2.3591
60 F A -0.4311
61 K A -1.9566
62 P A -2.1568
63 G A -1.7093
64 Y A -1.0553
65 L A -1.5764
66 E A -1.9148
67 A A 0.0000
68 T A 0.0000
69 L A -0.8384
70 N A -0.3056
71 W A 0.0648
72 F A 0.0000
73 R A -0.8005
74 L A 0.0000
75 Y A -0.3005
76 K A -1.3662
77 V A -0.8047
78 P A -1.1718
79 D A -2.3883
80 G A -1.8690
81 K A -1.9562
82 P A -1.5390
83 E A -1.8975
84 N A -1.2481
85 Q A -1.5505
86 F A -0.9069
87 A A -0.4129
88 F A -0.9618
89 N A -1.7849
90 G A -1.7516
91 E A -2.1349
92 F A -1.4365
93 K A -1.4291
94 N A -1.7729
95 K A -1.2260
96 A A -0.4847
97 F A -0.1741
98 A A 0.0000
99 L A -0.5862
100 E A -1.8301
101 V A 0.0000
102 I A -0.9579
103 K A -2.5190
104 S A -1.8209
105 T A -1.1794
106 H A -1.9071
107 Q A -1.9986
108 C A -0.9366
109 W A -0.9068
110 K A -1.6156
111 A A -1.6295
112 L A 0.0000
113 L A 0.0000
114 M A -1.4804
115 K A -2.8461
116 K A -2.5586
117 C A -1.5992
118 N A -2.0370
119 G A -1.1867
120 G A -0.9284
121 A A -0.8751
122 I A -1.2701
123 N A -1.9342
124 C A -1.4022
125 T A -1.1255
126 N A 0.0000
127 V A -1.4345
128 Q A -1.5112
129 I A -0.9594
130 S A -1.3941
131 D A -2.2975
132 S A 0.0000
133 P A -1.2964
134 F A -1.2414
135 R A -1.9782
136 C A -1.6964
137 T A -2.3188
138 Q A -3.2252
139 E A -3.4550
140 E A -3.2234
141 A A 0.0000
142 R A -2.9234
143 S A -1.8246
144 L A -0.5113
145 V A 0.3636
146 E A -1.0769
147 S A 0.1217
148 V A 1.5380
149 S A 0.3512
150 S A -0.0139
151 S A -0.7288
152 P A -1.3568
153 N A -2.2207
154 K A -3.0329
155 E A -4.0378
156 S A -2.8414
157 N A -3.4972
158 E A -3.9503
159 E A -3.7224
160 E A -3.2016
161 Q A -1.7222
162 V A 0.5767
163 W A 0.8973
164 H A 0.3636
165 F A 0.8356
166 L A 0.4384
167 G A -0.7758
168 K A -1.6562
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 -0.94 1.5894 View CSV PDB
4.5 -1.0197 1.5977 View CSV PDB
5.0 -1.122 1.622 View CSV PDB
5.5 -1.2236 1.6843 View CSV PDB
6.0 -1.2987 1.8061 View CSV PDB
6.5 -1.3293 1.9688 View CSV PDB
7.0 -1.3135 2.1177 View CSV PDB
7.5 -1.2641 2.2258 View CSV PDB
8.0 -1.1968 2.5543 View CSV PDB
8.5 -1.1206 3.1371 View CSV PDB
9.0 -1.0386 3.7239 View CSV PDB