Project name: 899762a1dbee720

Status: done

Started: 2025-04-04 20:42:29
Chain sequence(s) A: AIASEFSSLPSYAAFATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVIPDYNTYKNTCDGTTFTYASALWEIQQVVDADSKIVQLSEISMDNSPNLAWPLIVTALRANSAVKLQ
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/899762a1dbee720/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:23)
Show buried residues
Minimal score value
-5.2386
Maximal score value
2.2454
Average score
-1.0602
Total score value
-209.9155
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 A A 0.8444
2 I A 1.9020
3 A A 1.0322
4 S A -0.1527
5 E A -0.0005
6 F A 1.7597
7 S A 0.4640
8 S A -0.1441
9 L A 1.0436
10 P A 0.5059
11 S A -0.4412
12 Y A 0.7529
13 A A 0.7766
14 A A 0.3734
15 F A -0.2776
16 A A -0.3616
17 T A -0.7041
18 A A -1.3682
19 Q A -2.3709
20 E A -2.7228
21 A A -1.6983
22 Y A -2.2477
23 E A -2.7222
24 Q A -2.4851
25 A A 0.0000
26 V A -0.1424
27 A A -0.8322
28 N A -1.6881
29 G A -1.1881
30 D A -0.9450
31 S A -0.7244
32 E A -1.3954
33 V A 0.0559
34 V A -0.3703
35 L A -1.4189
36 K A -2.8583
37 K A -2.8977
38 L A -2.2330
39 K A -3.1636
40 K A -3.3008
41 S A -1.7925
42 L A -2.0914
43 N A -1.9609
44 V A -0.3559
45 A A -1.1734
46 K A -2.3276
47 S A -2.2664
48 E A -2.8617
49 F A -2.0020
50 D A -3.2686
51 R A -3.9527
52 D A -3.1828
53 A A -2.4704
54 A A -2.2954
55 M A -2.0216
56 Q A -2.4846
57 R A -3.5655
58 K A -3.1513
59 L A -1.7460
60 E A -3.6740
61 K A -3.8123
62 M A -1.9623
63 A A -2.1657
64 D A -3.1072
65 Q A -2.2852
66 A A -1.2425
67 M A -0.6054
68 T A -1.0192
69 Q A -1.7227
70 M A -0.2867
71 Y A -0.4128
72 K A -2.7147
73 Q A -2.9887
74 A A -2.9097
75 R A -4.3284
76 S A -4.2016
77 E A -4.9491
78 D A -5.2386
79 K A -4.8101
80 R A -4.1011
81 A A -2.9594
82 K A -2.7814
83 V A -0.5737
84 T A -0.6156
85 S A -0.5248
86 A A 0.3120
87 M A 1.1454
88 Q A 0.5445
89 T A 1.1143
90 M A 1.7167
91 L A 1.5423
92 F A 1.7402
93 T A 0.8456
94 M A 0.7510
95 L A 0.4219
96 R A -1.4473
97 K A -1.6075
98 L A -0.4570
99 D A -2.5382
100 N A -2.3201
101 D A -2.5828
102 A A -1.3541
103 L A -0.8754
104 N A -1.6285
105 N A -1.6116
106 I A -0.7048
107 I A -0.9776
108 N A -1.9504
109 N A -1.7693
110 A A -1.5030
111 R A -2.9515
112 D A -3.0863
113 G A -1.6409
114 C A 0.0000
115 V A 0.5052
116 P A 1.3669
117 L A 1.5747
118 N A 1.0848
119 I A 2.2454
120 I A 1.5159
121 P A 0.0000
122 L A 1.6057
123 T A 0.2955
124 T A -0.4038
125 A A -0.6243
126 A A -0.4711
127 K A -1.4633
128 L A 0.0000
129 M A 0.6484
130 V A 0.0000
131 V A 0.7741
132 I A 0.0000
133 P A -0.7522
134 D A -1.5630
135 Y A -1.3019
136 N A -2.4143
137 T A -2.1945
138 Y A 0.0000
139 K A -3.1169
140 N A -2.7375
141 T A -1.7083
142 C A 0.0000
143 D A -2.5943
144 G A -1.6830
145 T A -1.3566
146 T A -1.3833
147 F A 0.0000
148 T A -0.7724
149 Y A 0.0000
150 A A -0.4161
151 S A -0.6973
152 A A 0.1733
153 L A -0.3121
154 W A 0.0000
155 E A -2.0511
156 I A 0.0000
157 Q A -1.9287
158 Q A -0.8021
159 V A 0.0000
160 V A -0.0134
161 D A 0.0000
162 A A -0.7748
163 D A -2.0574
164 S A -1.2625
165 K A -1.4093
166 I A 0.6911
167 V A 0.0000
168 Q A -1.1805
169 L A -0.7379
170 S A -1.0483
171 E A -1.7983
172 I A -1.0544
173 S A -0.7042
174 M A -0.4461
175 D A -1.8422
176 N A -1.6354
177 S A -1.1887
178 P A -1.1395
179 N A -1.7618
180 L A -1.0822
181 A A -0.8395
182 W A -0.2854
183 P A -0.1975
184 L A 0.0000
185 I A 0.9372
186 V A 0.0000
187 T A -0.6653
188 A A 0.0000
189 L A -1.2855
190 R A -0.9004
191 A A -1.0519
192 N A -1.2631
193 S A -0.4125
194 A A 0.1797
195 V A 0.9552
196 K A -0.4353
197 L A 0.6129
198 Q A -0.6795
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 -0.8001 4.8501 View CSV PDB
4.5 -0.9106 4.7126 View CSV PDB
5.0 -1.0464 4.5215 View CSV PDB
5.5 -1.1805 4.3091 View CSV PDB
6.0 -1.2838 4.108 View CSV PDB
6.5 -1.3359 3.9517 View CSV PDB
7.0 -1.3355 3.8604 View CSV PDB
7.5 -1.2976 3.8205 View CSV PDB
8.0 -1.2382 3.8061 View CSV PDB
8.5 -1.1629 3.8012 View CSV PDB
9.0 -1.0693 3.7994 View CSV PDB