Project name: M4 1-176

Status: done

Started: 2026-04-22 13:28:21
Chain sequence(s) A: MSDITVTNWAGNITYTAKELLRPHSLDALRALVADSARVRVLGSGHSFNEIADPGDGGVLLSLAGLPSVVDVDTAARTVRVGGGVRYAELARVVHARGLALPNMASLPHISVAGSVATGTHGSGMGNGSLASMVREVELVTADGSTVVIARGDERFGGAVTSLGALGVVTSLTLDLE
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                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7e0e448bade2067/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.3593
Maximal score value
1.2569
Average score
-0.7051
Total score value
-124.7995
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 0.5567
2 S A -0.6349
3 D A -1.9029
4 I A -0.4806
5 T A -0.5749
6 V A 0.0000
7 T A -0.0109
8 N A 0.0000
9 W A 1.0404
10 A A 0.3694
11 G A -0.3758
12 N A -0.9976
13 I A -0.6865
14 T A -0.8335
15 Y A 0.0000
16 T A -1.4518
17 A A 0.0000
18 K A -2.5891
19 E A -1.7247
20 L A -0.5466
21 L A -0.7055
22 R A -1.9183
23 P A 0.0000
24 H A -1.6049
25 S A -1.1849
26 L A -0.7070
27 D A -1.9204
28 A A -1.3208
29 L A 0.0000
30 R A -1.8729
31 A A -1.4227
32 L A -1.0067
33 V A 0.0000
34 A A -1.8206
35 D A -2.2392
36 S A -1.3845
37 A A -1.0269
38 R A -1.9202
39 V A -0.7004
40 R A -0.3273
41 V A 0.4143
42 L A 0.0000
43 G A -0.5124
44 S A -0.3160
45 G A 0.3261
46 H A 0.3607
47 S A 0.2003
48 F A 0.8492
49 N A -1.3285
50 E A -1.9273
51 I A -0.4114
52 A A -0.4386
53 D A -1.2237
54 P A 0.0000
55 G A -1.6527
56 D A -2.4629
57 G A -1.7551
58 G A -1.5334
59 V A -0.6977
60 L A 0.0000
61 L A 0.0000
62 S A 0.0000
63 L A 0.0000
64 A A -0.8133
65 G A -1.1736
66 L A -0.6291
67 P A -0.2595
68 S A -0.3857
69 V A -0.1568
70 V A -0.6378
71 D A -2.0086
72 V A -1.8227
73 D A -2.4806
74 T A -1.9426
75 A A -0.7667
76 A A -1.0507
77 R A -2.4453
78 T A 0.0000
79 V A 0.0000
80 R A -2.0832
81 V A 0.0000
82 G A -0.5997
83 G A 0.0000
84 G A -0.5998
85 V A 0.0000
86 R A -1.3760
87 Y A 0.0000
88 A A -0.9242
89 E A -1.2420
90 L A 0.0000
91 A A -1.1384
92 R A -2.2284
93 V A -1.2016
94 V A 0.0000
95 H A -2.1121
96 A A -1.6774
97 R A -2.7081
98 G A -1.8457
99 L A 0.0000
100 A A -1.5753
101 L A -0.5589
102 P A -0.8950
103 N A -0.7166
104 M A -0.1748
105 A A -0.1949
106 S A -0.0329
107 L A 0.5600
108 P A -0.1612
109 H A -0.5724
110 I A -0.4962
111 S A 0.0000
112 V A 0.0000
113 A A -0.1945
114 G A -0.3491
115 S A 0.0000
116 V A 0.0000
117 A A 0.2264
118 T A 0.0668
119 G A -0.3533
120 T A -0.6947
121 H A -1.4672
122 G A -0.9981
123 S A -0.8589
124 G A -0.7479
125 M A 0.2191
126 G A -0.6887
127 N A -1.4892
128 G A -1.2314
129 S A -1.1031
130 L A 0.0000
131 A A -0.5249
132 S A -0.8926
133 M A 0.0000
134 V A 0.0000
135 R A -1.9376
136 E A -1.3781
137 V A 0.0000
138 E A 0.0416
139 L A 0.0000
140 V A 0.0000
141 T A -0.4649
142 A A -1.1942
143 D A -2.2153
144 G A 0.0000
145 S A -0.7580
146 T A -0.0290
147 V A 1.0094
148 V A 1.1900
149 I A 0.0000
150 A A -1.6733
151 R A -2.8334
152 G A -2.3671
153 D A -2.6054
154 E A -3.3593
155 R A -3.1995
156 F A -2.3132
157 G A -1.8970
158 G A -1.1059
159 A A 0.0000
160 V A 0.0000
161 T A -0.0296
162 S A 0.4788
163 L A 1.2569
164 G A 0.7306
165 A A 0.7437
166 L A 1.0296
167 G A 0.3214
168 V A 0.0000
169 V A 0.2957
170 T A 0.0000
171 S A -0.3001
172 L A 0.0000
173 T A 0.0000
174 L A 0.0000
175 D A -1.7161
176 L A 0.0000
177 E A -2.2755
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 -0.5157 4.0069 View CSV PDB
4.5 -0.5826 4.0237 View CSV PDB
5.0 -0.6601 4.0444 View CSV PDB
5.5 -0.7383 4.0607 View CSV PDB
6.0 -0.8088 4.0692 View CSV PDB
6.5 -0.8672 4.0725 View CSV PDB
7.0 -0.9152 4.0736 View CSV PDB
7.5 -0.9567 4.074 View CSV PDB
8.0 -0.9924 4.0741 View CSV PDB
8.5 -1.0194 4.0742 View CSV PDB
9.0 -1.0354 4.0742 View CSV PDB