Project name: 1d32294aeae9476

Status: done

Started: 2025-02-22 01:07:01
Chain sequence(s) A: MSSHTATKYDVFLSFRGHDTRHNFISFLYKELVRRSIRTFKDDKELENGQRFSPELKSPIEVSRFAVVVVSENYAASSWCLDELVTIMDFEKKGSITVMPIFYGVEPNHVRWQTGVLAEQFKKHASREDPEKVLKWRQALTNFAQLSGDCSGDDDSKLVDKIANEISNKKTIYATI
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 globular. Max 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                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d32294aeae9476/tmp/folded.pdb                (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:37)
Show buried residues
Minimal score value
-3.4132
Maximal score value
2.6624
Average score
-0.8915
Total score value
-156.8952
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 0.7672
2 S A -0.1287
3 S A -0.5363
4 H A -1.0424
5 T A -0.9992
6 A A -0.7643
7 T A -1.3081
8 K A -2.0810
9 Y A -1.2807
10 D A 0.0000
11 V A 0.0000
12 F A 0.0000
13 L A 0.0000
14 S A 0.0000
15 F A 0.0000
16 R A -1.2150
17 G A 0.0000
18 H A -1.8432
19 D A -1.6739
20 T A 0.0000
21 R A -1.4954
22 H A -1.7109
23 N A -1.6396
24 F A 0.0000
25 I A 0.0000
26 S A -0.6376
27 F A 0.2146
28 L A 0.0000
29 Y A -0.1994
30 K A -1.1232
31 E A 0.0000
32 L A 0.0000
33 V A -0.1657
34 R A -1.8749
35 R A -1.3427
36 S A -0.9637
37 I A 0.0000
38 R A -1.6190
39 T A 0.0000
40 F A -0.5365
41 K A -0.7975
42 D A -0.8261
43 D A -1.0086
44 K A -1.6623
45 E A -1.5802
46 L A -0.4206
47 E A -2.5196
48 N A -2.6963
49 G A -2.4729
50 Q A -2.6160
51 R A -2.2158
52 F A -0.4235
53 S A -0.7448
54 P A -1.1205
55 E A -1.6469
56 L A -0.7013
57 K A -1.9425
58 S A -1.2561
59 P A -0.8529
60 I A 0.0000
61 E A -1.8750
62 V A 0.0000
63 S A 0.0000
64 R A -0.8853
65 F A 0.0000
66 A A 0.0000
67 V A 0.0000
68 V A 0.0000
69 V A 0.0000
70 V A 0.0000
71 S A 0.0000
72 E A -2.0124
73 N A -1.2218
74 Y A 0.0000
75 A A 0.0000
76 A A -0.6285
77 S A -0.3194
78 S A -0.1892
79 W A -0.0142
80 C A 0.0000
81 L A 0.0000
82 D A -0.6276
83 E A 0.0000
84 L A 0.0000
85 V A -1.0523
86 T A -0.8410
87 I A 0.0000
88 M A 0.0000
89 D A -2.7392
90 F A -2.2929
91 E A -2.3893
92 K A -3.4132
93 K A -3.2474
94 G A -2.2441
95 S A -1.8317
96 I A 0.0000
97 T A -0.7045
98 V A 0.0000
99 M A -0.1578
100 P A 0.0000
101 I A 0.0000
102 F A 0.0000
103 Y A -0.5726
104 G A -0.9784
105 V A -1.1822
106 E A -1.9314
107 P A -1.2993
108 N A -1.4387
109 H A -0.9967
110 V A 0.0000
111 R A -1.0390
112 W A 0.2807
113 Q A 0.0000
114 T A -0.4931
115 G A -0.8409
116 V A -0.4641
117 L A 0.0000
118 A A -1.2661
119 E A -2.5548
120 Q A 0.0000
121 F A 0.0000
122 K A -3.1444
123 K A -2.9780
124 H A 0.0000
125 A A -2.5047
126 S A -2.3543
127 R A -3.2139
128 E A -3.2566
129 D A -3.3054
130 P A -2.4092
131 E A -2.6794
132 K A -2.4168
133 V A 0.0000
134 L A -1.0125
135 K A -1.8280
136 W A 0.0000
137 R A -1.5011
138 Q A -1.6860
139 A A 0.0000
140 L A 0.0000
141 T A -1.2790
142 N A -1.4488
143 F A 0.0000
144 A A 0.0000
145 Q A -1.4180
146 L A -0.4775
147 S A -0.5628
148 G A -0.6585
149 D A -0.5787
150 C A -0.2187
151 S A -1.1218
152 G A -1.9001
153 D A -2.7353
154 D A -2.5529
155 D A -2.2384
156 S A -1.9326
157 K A -3.1729
158 L A 0.0000
159 V A 0.0000
160 D A -2.5319
161 K A -3.0091
162 I A 0.0000
163 A A 0.0000
164 N A -2.3636
165 E A -2.4519
166 I A 0.0000
167 S A -1.4683
168 N A -1.5907
169 K A -0.7999
170 K A -0.4253
171 T A 0.6140
172 I A 2.1961
173 Y A 1.8788
174 A A 1.4279
175 T A 1.7200
176 I A 2.6624
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9199 4.0512 View CSV PDB
4.5 -0.9866 4.0512 View CSV PDB
5.0 -1.0665 4.0512 View CSV PDB
5.5 -1.1428 4.0512 View CSV PDB
6.0 -1.1956 4.0512 View CSV PDB
6.5 -1.2117 4.0512 View CSV PDB
7.0 -1.1938 4.0512 View CSV PDB
7.5 -1.1537 4.0511 View CSV PDB
8.0 -1.1006 4.051 View CSV PDB
8.5 -1.0381 4.0506 View CSV PDB
9.0 -0.9663 4.0494 View CSV PDB