Project name: 92c4a67a8523ee8

Status: done

Started: 2026-02-24 17:21:43
Chain sequence(s) A: MPGFSAAQLPKAWDWRNISGVNYASTTRNQHIPQYCGSCWAMGSTSAMADRINIKRKAAWPSAYLSAQEVIDCGGAGSCDGGDDGAVWAYANKAGIPDETCNNYQAKNQDCQEFNKCGTCTTFGECKQLSTYNVWKVGDYGSVKGRTNMMAEIYKNGPISCSIMATDKLEAYTGGIFAEYH
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/92c4a67a8523ee8/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:55)
Show buried residues
Minimal score value
-2.9418
Maximal score value
2.514
Average score
-0.6537
Total score value
-118.3249
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 0.5927
2 P A -0.0169
3 G A -0.3363
4 F A -0.0549
5 S A -0.3692
6 A A -0.7179
7 A A -0.6265
8 Q A -1.2200
9 L A -0.7215
10 P A -0.8497
11 K A -1.6806
12 A A -0.6401
13 W A -0.3972
14 D A -1.3693
15 W A -1.4558
16 R A -2.9418
17 N A -2.5007
18 I A -1.0320
19 S A -0.7521
20 G A -1.0671
21 V A -0.9928
22 N A -2.3628
23 Y A -1.7249
24 A A -1.2012
25 S A -0.5524
26 T A -0.1538
27 T A -0.5132
28 R A -0.7980
29 N A -0.9154
30 Q A -0.5054
31 H A -0.1842
32 I A 0.7867
33 P A 0.0598
34 Q A -0.3352
35 Y A 0.3602
36 C A 0.0000
37 G A -0.5761
38 S A 0.0000
39 C A -0.0514
40 W A 0.0000
41 A A 0.0000
42 M A 0.0000
43 G A -0.0349
44 S A 0.0000
45 T A 0.0000
46 S A -0.1778
47 A A 0.0000
48 M A 0.0000
49 A A 0.0000
50 D A -0.8620
51 R A -1.0163
52 I A 0.0000
53 N A 0.0000
54 I A -1.5608
55 K A -2.4341
56 R A -1.8080
57 K A -2.2069
58 A A -1.0247
59 A A -0.2695
60 W A 0.7791
61 P A 0.4772
62 S A 0.0231
63 A A 0.0000
64 Y A 0.2413
65 L A 0.0000
66 S A 0.0000
67 A A 0.0000
68 Q A 0.0000
69 E A 0.0000
70 V A 0.0000
71 I A 0.0000
72 D A 0.0000
73 C A -0.9308
74 G A -0.4337
75 G A -0.7204
76 A A 0.0000
77 G A -1.6047
78 S A -1.6592
79 C A -1.2605
80 D A -2.1034
81 G A -1.5878
82 G A -1.9173
83 D A -2.3407
84 D A -1.4522
85 G A -0.9703
86 A A -0.9849
87 V A 0.0000
88 W A -0.9450
89 A A -1.0064
90 Y A 0.0000
91 A A 0.0000
92 N A -1.9604
93 K A -2.2234
94 A A -1.0617
95 G A 0.0000
96 I A 0.0000
97 P A 0.0000
98 D A -0.4395
99 E A 0.0000
100 T A -0.5316
101 C A 0.0000
102 N A -1.0251
103 N A -1.5322
104 Y A -0.9047
105 Q A -1.2466
106 A A 0.0000
107 K A -1.6802
108 N A -2.3536
109 Q A -2.0121
110 D A -2.4109
111 C A -1.5304
112 Q A -2.2102
113 E A -2.6528
114 F A -1.3683
115 N A -1.7109
116 K A -1.5412
117 C A 0.0000
118 G A -0.9558
119 T A -0.3135
120 C A 0.1497
121 T A -0.0813
122 T A 0.4377
123 F A 1.3429
124 G A -0.3230
125 E A -1.3763
126 C A -0.6292
127 K A -2.0208
128 Q A -1.5791
129 L A -0.4119
130 S A -0.4966
131 T A -0.0735
132 Y A -0.1640
133 N A -0.9055
134 V A -0.0604
135 W A -0.5264
136 K A -2.1093
137 V A -1.4766
138 G A -1.7062
139 D A -1.8612
140 Y A -0.3743
141 G A -0.3715
142 S A -0.3149
143 V A -0.7780
144 K A -2.2397
145 G A -2.2249
146 R A -2.4568
147 T A -1.2993
148 N A -1.2208
149 M A -0.8876
150 M A -0.6123
151 A A 0.0000
152 E A -0.1941
153 I A -0.0254
154 Y A -0.2222
155 K A -1.4127
156 N A -1.2132
157 G A 0.0000
158 P A -0.0489
159 I A 0.4159
160 S A 0.4324
161 C A 0.7225
162 S A 1.0259
163 I A 2.5140
164 M A 1.8624
165 A A 0.1593
166 T A -1.1928
167 D A -2.7319
168 K A -2.1616
169 L A -0.9877
170 E A -2.3837
171 A A -1.2639
172 Y A -0.0768
173 T A -0.2392
174 G A 0.0507
175 G A 0.5581
176 I A 2.0852
177 F A 1.3397
178 A A 0.6889
179 E A -0.1637
180 Y A 0.5563
181 H A -0.4936
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.303 4.5674 View CSV PDB
4.5 -0.3498 4.4735 View CSV PDB
5.0 -0.4024 4.3471 View CSV PDB
5.5 -0.4501 4.2095 View CSV PDB
6.0 -0.4801 4.0818 View CSV PDB
6.5 -0.4833 3.9855 View CSV PDB
7.0 -0.462 3.9312 View CSV PDB
7.5 -0.4241 3.9083 View CSV PDB
8.0 -0.3757 3.9001 View CSV PDB
8.5 -0.3181 3.9288 View CSV PDB
9.0 -0.2511 3.9897 View CSV PDB