Project name: dcd2977e05c8b0f

Status: done

Started: 2025-02-21 13:18:28
Chain sequence(s) A: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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 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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcd2977e05c8b0f/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues
Minimal score value
-4.2679
Maximal score value
4.4888
Average score
0.1342
Total score value
25.6301
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 1.5589
2 G A 1.3700
3 T A 2.0313
4 W A 3.3161
5 I A 3.7365
6 L A 4.0984
7 F A 4.4888
8 A A 3.4440
9 C A 3.4725
10 L A 4.1991
11 L A 3.7272
12 G A 2.4189
13 A A 2.2035
14 A A 2.1825
15 F A 2.8579
16 A A 1.8599
17 M A 1.7191
18 P A 1.0846
19 L A 1.4564
20 P A 0.0648
21 P A -0.9475
22 H A -1.5509
23 P A -1.3455
24 G A -1.5120
25 H A -1.6204
26 P A -0.6911
27 G A 0.0736
28 Y A 1.7332
29 I A 2.3392
30 N A 1.0598
31 F A 2.2095
32 S A 1.2083
33 Y A 1.4027
34 E A 0.2722
35 V A 1.2693
36 L A 1.7264
37 T A 0.7398
38 P A 1.0024
39 L A 1.5048
40 K A 0.3262
41 W A 1.4531
42 Y A 1.5720
43 Q A -0.4669
44 S A 0.1920
45 I A 1.0778
46 R A -0.8089
47 P A -0.6006
48 P A -0.2419
49 Y A 0.8085
50 P A 0.4944
51 S A 0.7126
52 Y A 1.1929
53 G A 0.0786
54 Y A 0.5952
55 E A -1.0542
56 P A -0.5492
57 M A 0.6512
58 G A -0.0221
59 G A -0.0874
60 W A 1.1263
61 L A 1.0135
62 H A -0.5263
63 H A -0.5940
64 Q A -0.0475
65 I A 2.1380
66 I A 3.1134
67 P A 2.3110
68 V A 3.0437
69 L A 2.0166
70 S A -0.0606
71 Q A -1.5254
72 Q A -2.2333
73 H A -2.0914
74 P A -1.4357
75 P A -1.1243
76 T A -0.6939
77 H A -0.8613
78 T A -0.2366
79 L A 0.4325
80 Q A -1.0975
81 P A -1.2595
82 H A -1.7041
83 H A -1.6078
84 H A -0.6420
85 I A 1.7254
86 P A 1.6720
87 V A 2.8831
88 V A 2.5633
89 P A 0.5899
90 A A -0.2978
91 Q A -1.3593
92 Q A -1.1792
93 P A 0.2705
94 V A 1.8911
95 I A 2.0417
96 P A 0.2119
97 Q A -1.0384
98 Q A -1.2890
99 P A -0.4155
100 M A 1.1350
101 M A 1.6445
102 P A 1.2324
103 V A 1.6621
104 P A 0.0691
105 G A -1.0700
106 Q A -1.6484
107 H A -1.5468
108 S A -0.6175
109 M A 0.6657
110 T A 0.4794
111 P A 0.5441
112 I A 1.0867
113 Q A -1.1535
114 H A -1.9886
115 H A -2.1811
116 Q A -2.2314
117 P A -1.3150
118 N A -0.9461
119 L A 0.5141
120 P A -0.0084
121 P A -0.4497
122 P A -0.6703
123 A A -1.0839
124 Q A -1.7347
125 Q A -1.7658
126 P A -0.8490
127 Y A -0.1130
128 Q A -1.2640
129 P A -0.9018
130 Q A -1.2772
131 P A -0.5587
132 V A 0.4775
133 Q A -1.0585
134 P A -1.1795
135 Q A -1.9453
136 P A -1.8951
137 H A -1.9694
138 Q A -1.9276
139 P A -0.9608
140 M A -0.3079
141 Q A -1.3753
142 P A -1.2769
143 Q A -1.4308
144 P A -0.8686
145 P A -0.1397
146 V A 1.0156
147 H A -0.2559
148 P A -0.1565
149 M A 0.4641
150 Q A -0.6635
151 P A 0.0467
152 L A 0.9174
153 P A -0.1872
154 P A -0.7083
155 Q A -1.1549
156 P A -0.7050
157 P A -0.0564
158 L A 1.1653
159 P A 0.7912
160 P A 0.9800
161 M A 2.1109
162 F A 2.3250
163 P A 1.0837
164 M A 1.1373
165 Q A -0.2277
166 P A 0.0506
167 L A 1.2345
168 P A 0.6361
169 P A 0.8877
170 M A 1.5096
171 L A 1.6115
172 P A 0.3244
173 D A -0.3544
174 L A 0.9654
175 T A 0.3274
176 L A 1.0028
177 E A -0.4871
178 A A 0.0982
179 W A 0.7611
180 P A -0.3314
181 S A -0.8266
182 T A -1.4677
183 D A -3.0990
184 K A -3.4208
185 T A -3.0588
186 K A -4.2679
187 R A -4.0885
188 E A -3.9139
189 E A -3.0880
190 V A -0.7194
191 D A -1.5888
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 1.8298 8.7588 View CSV PDB
4.5 1.799 8.7588 View CSV PDB
5.0 1.7636 8.7588 View CSV PDB
5.5 1.738 8.7588 View CSV PDB
6.0 1.7367 8.7588 View CSV PDB
6.5 1.7596 8.7588 View CSV PDB
7.0 1.7891 8.7588 View CSV PDB
7.5 1.8112 8.7588 View CSV PDB
8.0 1.8262 8.7588 View CSV PDB
8.5 1.8392 8.7588 View CSV PDB
9.0 1.8533 8.7588 View CSV PDB