Project name: CAHS1

Status: done

Started: 2025-05-02 06:20:49
Chain sequence(s) A: MEAMNMNIPRDAMFVPPPESEQNGYHEKSEVQQTSYMQSQVKVPHYNFPTPYFTTSFSAQELLGEGFQASISRISAVTEDMQSMEIPEFVEEARRDYAAKTRENEMLGQQYEKELERKSEAYRKHQEVEADKIRKELEKQHMRDIEFRKEIAELAIENQKRMIDLECRYAKKDMDRERTKVRMMLEQQKFHSDIQVNLDSSAAGTESGGHVVSQSEKFTERNREMKR
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f02b45ee288529e/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-4.9472
Maximal score value
2.9963
Average score
-1.4291
Total score value
-324.404
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 0.1806
2 E A -1.0899
3 A A -0.2751
4 M A 0.2409
5 N A -0.5735
6 M A 0.6497
7 N A -0.3192
8 I A 0.7486
9 P A -0.9076
10 R A -2.2873
11 D A -1.8831
12 A A 0.1481
13 M A 1.6151
14 F A 2.9963
15 V A 2.8002
16 P A 0.8270
17 P A -0.2782
18 P A -1.3314
19 E A -2.6721
20 S A -2.4717
21 E A -3.3347
22 Q A -2.9939
23 N A -2.2765
24 G A -1.4713
25 Y A -0.5073
26 H A -1.8798
27 E A -3.1283
28 K A -3.1419
29 S A -2.3087
30 E A -2.1471
31 V A -0.3479
32 Q A -1.3391
33 Q A -1.3815
34 T A -0.3644
35 S A -0.0283
36 Y A 1.1603
37 M A 0.8032
38 Q A -0.5298
39 S A -0.6098
40 Q A -0.8975
41 V A 0.6251
42 K A -0.5847
43 V A 1.0895
44 P A 0.0871
45 H A -0.3400
46 Y A 0.9139
47 N A -0.1052
48 F A 1.3853
49 P A 0.6122
50 T A 0.6348
51 P A 1.0969
52 Y A 2.0479
53 F A 2.4230
54 T A 1.4045
55 T A 0.8923
56 S A 0.8991
57 F A 1.5517
58 S A 0.1462
59 A A -0.2340
60 Q A -1.3108
61 E A -1.6083
62 L A 0.7206
63 L A 1.0680
64 G A -0.6092
65 E A -1.6158
66 G A -0.5703
67 F A 1.0408
68 Q A -0.3705
69 A A -0.3030
70 S A 0.5761
71 I A 1.6539
72 S A 0.1515
73 R A -0.5637
74 I A 1.6391
75 S A 0.8200
76 A A 0.8018
77 V A 1.2907
78 T A -0.0487
79 E A -2.0272
80 D A -2.3622
81 M A -0.8784
82 Q A -1.5334
83 S A -0.4781
84 M A 0.3832
85 E A -0.2585
86 I A 1.3866
87 P A -0.0428
88 E A -1.2706
89 F A 0.3102
90 V A -0.5181
91 E A -2.3363
92 E A -3.2147
93 A A -2.1614
94 R A -3.4909
95 R A -3.8936
96 D A -3.7275
97 Y A -2.1271
98 A A -2.5759
99 A A -3.1880
100 K A -3.8910
101 T A -2.9979
102 R A -3.8346
103 E A -3.7353
104 N A -3.5358
105 E A -3.3267
106 M A -1.6043
107 L A -0.6913
108 G A -1.9654
109 Q A -2.5071
110 Q A -2.3251
111 Y A -1.4011
112 E A -3.4490
113 K A -4.5007
114 E A -4.3367
115 L A -2.7035
116 E A -4.3495
117 R A -4.7290
118 K A -4.0609
119 S A -3.1597
120 E A -3.8221
121 A A -2.8690
122 Y A -2.0850
123 R A -3.8306
124 K A -3.6982
125 H A -2.7399
126 Q A -3.0693
127 E A -3.0676
128 V A -1.3405
129 E A -2.1022
130 A A -1.9820
131 D A -2.4763
132 K A -2.6296
133 I A -0.9051
134 R A -2.9145
135 K A -4.0216
136 E A -2.8671
137 L A -1.8411
138 E A -3.7071
139 K A -3.7687
140 Q A -3.5083
141 H A -2.7649
142 M A -2.0723
143 R A -3.2841
144 D A -2.8826
145 I A -2.0724
146 E A -2.9275
147 F A -1.3110
148 R A -2.5488
149 K A -3.3687
150 E A -2.2625
151 I A 0.0491
152 A A -0.9997
153 E A -1.7602
154 L A -0.2189
155 A A -0.5937
156 I A -0.5614
157 E A -1.8217
158 N A -2.5362
159 Q A -2.1867
160 K A -2.8221
161 R A -2.8600
162 M A -0.8260
163 I A -0.2602
164 D A -1.8641
165 L A -0.4766
166 E A -1.3682
167 C A -1.0986
168 R A -2.1819
169 Y A -1.0605
170 A A -1.9204
171 K A -3.3064
172 K A -4.0568
173 D A -3.4931
174 M A -2.7980
175 D A -3.9698
176 R A -4.9472
177 E A -4.5753
178 R A -3.9370
179 T A -2.7817
180 K A -2.5901
181 V A -0.8127
182 R A -2.0103
183 M A -0.7478
184 M A 0.2005
185 L A -0.2486
186 E A -2.1143
187 Q A -1.9826
188 Q A -2.2699
189 K A -2.4562
190 F A -0.4492
191 H A -1.5751
192 S A -1.4934
193 D A -1.3747
194 I A 0.5922
195 Q A -0.6212
196 V A 0.3637
197 N A -0.6637
198 L A 0.3694
199 D A -1.2593
200 S A -0.6492
201 S A -0.6295
202 A A -0.4283
203 A A -0.9947
204 G A -1.2450
205 T A -1.2425
206 E A -2.2127
207 S A -1.6218
208 G A -1.2448
209 G A -0.8042
210 H A -0.0558
211 V A 1.7958
212 V A 1.8746
213 S A 0.1398
214 Q A -1.4555
215 S A -1.7247
216 E A -2.6295
217 K A -2.4051
218 F A -0.4349
219 T A -1.7424
220 E A -3.7061
221 R A -3.9144
222 N A -3.8582
223 R A -4.7549
224 E A -4.2739
225 M A -2.2643
226 K A -3.3090
227 R A -3.0872
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 -1.2276 6.4719 View CSV PDB
4.5 -1.3935 6.422 View CSV PDB
5.0 -1.6125 6.3671 View CSV PDB
5.5 -1.8391 6.3103 View CSV PDB
6.0 -2.0254 6.2529 View CSV PDB
6.5 -2.1374 6.1955 View CSV PDB
7.0 -2.1662 6.1384 View CSV PDB
7.5 -2.1305 6.0824 View CSV PDB
8.0 -2.0586 6.0297 View CSV PDB
8.5 -1.9673 5.9852 View CSV PDB
9.0 -1.8606 5.955 View CSV PDB