Project name: 4fe76f1a956b0dd

Status: done

Started: 2025-02-22 01:57:01
Chain sequence(s) A: MGEKPWQPLLQSFEKLSNCVQTHLSNFIGIKNTPPSSQSTIQNPIISLDSSPPIATNSSSLQKLPLKDKSTGPVTKEDLGRATWTFLHTLAAQYPEKPTRQQKKDVKELMTILSRMYPCRECADHFKEILRSNPAQAGSQEEFSQWLCHVHNTVNRSLGKLVFPCERVDARWGKLECEQKSCDLHGTSMDF
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                                          (00:03:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fe76f1a956b0dd/tmp/folded.pdb                (00:03:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:07)
Show buried residues
Minimal score value
-3.7886
Maximal score value
3.1952
Average score
-0.9551
Total score value
-182.4227
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 0.1901
2 G A -1.3312
3 E A -2.7088
4 K A -2.6713
5 P A -1.3200
6 W A -0.1570
7 Q A -1.4179
8 P A -0.3411
9 L A 0.4768
10 L A 0.2464
11 Q A -1.0151
12 S A -0.2420
13 F A 0.8473
14 E A -1.6791
15 K A -1.5030
16 L A 0.6311
17 S A -0.4647
18 N A -1.3904
19 C A 0.1330
20 V A 0.8057
21 Q A -0.7514
22 T A -0.6166
23 H A -0.4566
24 L A 1.0270
25 S A 0.3619
26 N A -0.0643
27 F A 2.4968
28 I A 2.7660
29 G A 1.4134
30 I A 1.3612
31 K A -1.2087
32 N A -1.7941
33 T A -1.2173
34 P A -0.7195
35 P A -0.5343
36 S A -0.7129
37 S A -0.9957
38 Q A -1.4641
39 S A -0.4661
40 T A 0.2640
41 I A 1.0990
42 Q A -0.8966
43 N A -1.1720
44 P A 0.1325
45 I A 2.5760
46 I A 3.1952
47 S A 1.5950
48 L A 0.9740
49 D A -1.2278
50 S A -0.9215
51 S A -0.8347
52 P A -0.1198
53 P A 0.5288
54 I A 1.8528
55 A A 0.6942
56 T A -0.3010
57 N A -1.4815
58 S A -0.9285
59 S A -0.4130
60 S A -0.3221
61 L A 0.5196
62 Q A -0.9786
63 K A -0.9828
64 L A 0.6551
65 P A -0.1184
66 L A 0.0169
67 K A -2.1636
68 D A -3.1076
69 K A -2.9875
70 S A -1.7763
71 T A -0.8857
72 G A -0.4705
73 P A 0.0020
74 V A 0.5142
75 T A -1.3228
76 K A -2.7817
77 E A -3.3830
78 D A -2.6520
79 L A -1.6182
80 G A -1.9212
81 R A -2.6642
82 A A -0.9259
83 T A -0.2423
84 W A -0.0550
85 T A 0.3629
86 F A 1.3737
87 L A 0.0000
88 H A 0.0000
89 T A 0.1336
90 L A 0.5356
91 A A 0.0000
92 A A -1.3285
93 Q A -1.2514
94 Y A 0.0000
95 P A -2.0338
96 E A -3.2597
97 K A -3.0334
98 P A -2.4300
99 T A -2.4065
100 R A -3.1938
101 Q A -2.6367
102 Q A -3.0739
103 K A -3.5266
104 K A -3.7886
105 D A -3.5320
106 V A 0.0000
107 K A -2.9046
108 E A -2.7504
109 L A -1.0725
110 M A 0.0000
111 T A -0.9795
112 I A -0.1421
113 L A -0.0113
114 S A 0.0000
115 R A -1.5720
116 M A 0.0661
117 Y A -0.4058
118 P A -1.0200
119 C A 0.0000
120 R A -2.9849
121 E A -2.9696
122 C A -1.9863
123 A A 0.0000
124 D A -2.6832
125 H A -2.0788
126 F A -2.0148
127 K A -2.9213
128 E A -3.1667
129 I A 0.0000
130 L A -2.1106
131 R A -2.9725
132 S A -2.0247
133 N A -2.0691
134 P A -1.5656
135 A A -1.5501
136 Q A -1.7386
137 A A 0.0000
138 G A -1.9690
139 S A -2.4393
140 Q A -2.5918
141 E A -2.7850
142 E A -2.4170
143 F A 0.0000
144 S A 0.0000
145 Q A -2.3566
146 W A 0.0000
147 L A 0.0000
148 C A 0.0000
149 H A -1.1452
150 V A 0.0000
151 H A -0.5451
152 N A 0.0000
153 T A -0.7619
154 V A -0.5237
155 N A -0.7687
156 R A -1.6564
157 S A -0.8326
158 L A 0.2553
159 G A -0.8464
160 K A -1.1157
161 L A 0.9991
162 V A 0.7594
163 F A 0.6193
164 P A -0.4751
165 C A -1.7379
166 E A -2.7246
167 R A -2.5984
168 V A 0.0000
169 D A -3.0439
170 A A -2.4828
171 R A -2.6572
172 W A -1.4520
173 G A -1.9851
174 K A -2.4243
175 L A -0.6372
176 E A -2.5217
177 C A -2.6787
178 E A -3.3673
179 Q A -3.2222
180 K A -3.1509
181 S A -1.8621
182 C A -1.7926
183 D A -1.7900
184 L A -0.2687
185 H A -0.8426
186 G A -1.0071
187 T A -0.5213
188 S A -0.2468
189 M A 0.2980
190 D A -0.4176
191 F A 1.5497
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 -0.7089 5.0742 View CSV PDB
4.5 -0.7961 5.0808 View CSV PDB
5.0 -0.8996 5.0982 View CSV PDB
5.5 -0.9948 5.1339 View CSV PDB
6.0 -1.0586 5.1832 View CSV PDB
6.5 -1.0765 5.2263 View CSV PDB
7.0 -1.0504 5.2508 View CSV PDB
7.5 -0.9959 5.2609 View CSV PDB
8.0 -0.9271 5.2645 View CSV PDB
8.5 -0.8492 5.2656 View CSV PDB
9.0 -0.7618 5.266 View CSV PDB