Project name: S2351 [mutate: IT70A]

Status: done

Started: 2025-08-01 22:18:09
Chain sequence(s) A: QSVLTQPPSVSEAPRQRVTISCSGSRSNIGKNAVNWYQHLPGKAPKLLIYHDDLLSSGVSDRFSGSKSGISASLAISGLQSEDEADYYCAAWDDSLNGPVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Mutated residues IT70A
Energy difference between WT (input) and mutated protein (by FoldX) 0.699805 kcal/mol
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:32)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:32)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:32)
[INFO]       FoldX:    Building mutant model                                                       (00:02:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f95110827bbf8e6/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-2.0233
Maximal score value
1.2711
Average score
-0.3401
Total score value
-73.4593
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 Q A -1.2357
2 S A -0.3449
3 V A 0.4107
4 L A 0.0000
5 T A -0.0841
6 Q A 0.0000
7 P A -0.1062
8 P A -0.2732
9 S A -0.2160
10 V A 0.2176
11 S A -0.0946
12 E A -0.5743
13 A A -0.0851
14 P A -0.4382
15 R A -2.0233
16 Q A -1.4200
17 R A -1.9867
18 V A 0.0000
19 T A -0.0626
20 I A 0.0000
21 S A -0.1972
22 C A 0.0000
23 S A -0.1770
24 G A -0.1739
25 S A -0.4812
26 R A -1.8829
27 S A -0.3811
28 N A 0.0000
29 I A 0.0000
30 G A -0.6719
31 K A -1.7492
32 N A -0.5207
33 A A -0.0183
34 V A 0.0000
35 N A -0.2193
36 W A 0.0000
37 Y A 0.3039
38 Q A 0.0000
39 H A -0.2152
40 L A 0.1632
41 P A -0.2909
42 G A -0.8299
43 K A -1.7759
44 A A -0.3123
45 P A -0.5007
46 K A -1.1863
47 L A 0.2814
48 L A 0.0000
49 I A 0.0000
50 Y A 0.3819
51 H A -0.9392
52 D A -0.8411
53 D A -1.7383
54 L A 0.4527
55 L A 0.7501
56 S A 0.0413
57 S A -0.3046
58 G A -0.4628
59 V A 0.1295
60 S A -0.3571
61 D A -1.8635
62 R A -0.6557
63 F A 0.0000
64 S A -0.1677
65 G A -0.3584
66 S A -0.2842
67 K A -0.6432
68 S A -0.4046
69 G A -0.5112
70 T A -0.1481 mutated: IT70A
71 S A -0.1377
72 A A 0.0000
73 S A -0.0664
74 L A 0.0000
75 A A -0.0138
76 I A 0.0000
77 S A -0.3634
78 G A -0.4582
79 L A 0.0000
80 Q A -0.4560
81 S A -0.6170
82 E A -1.8581
83 D A 0.0000
84 E A -1.0979
85 A A 0.0000
86 D A -0.4736
87 Y A 0.0000
88 Y A 0.2679
89 C A 0.0000
90 A A 0.0000
91 A A 0.0000
92 W A 0.5772
93 D A 0.0000
94 D A -0.6436
95 S A -0.0141
96 L A 1.2711
97 N A -1.0482
98 G A -0.3512
99 P A -0.1506
100 V A 0.3494
101 F A 1.2527
102 G A 0.0000
103 G A -0.4760
104 G A -0.1057
105 T A 0.0000
106 K A -1.3482
107 L A 0.0000
108 T A 0.0192
109 V A 0.1967
110 L A 0.1053
111 G A -0.4741
112 Q A -0.3364
113 P A -0.6070
114 K A -1.7449
115 A A -0.3082
116 A A 0.0554
117 P A -0.0557
118 S A -0.2179
119 V A 0.0000
120 T A -0.0410
121 L A 0.0000
122 F A 0.8508
123 P A 0.0820
124 P A 0.0000
125 S A -0.1619
126 S A -0.5642
127 E A -1.9330
128 E A -0.6766
129 L A 0.0245
130 Q A -1.1310
131 A A -0.4621
132 N A -1.5814
133 K A -1.9359
134 A A 0.0000
135 T A -0.0376
136 L A 0.0000
137 V A 0.3878
138 C A 0.0000
139 L A 0.8130
140 I A 0.0000
141 S A -0.2975
142 D A -1.2186
143 F A 0.0000
144 Y A 0.0000
145 P A 0.0000
146 G A -0.0850
147 A A 0.0494
148 V A 0.2656
149 T A 0.0404
150 V A 0.2268
151 A A 0.0531
152 W A 0.0000
153 K A -0.4734
154 A A 0.0000
155 D A -0.5547
156 S A -0.3484
157 S A -0.2989
158 P A -0.2900
159 V A -0.0328
160 K A -1.6244
161 A A -0.3443
162 G A -0.3648
163 V A -0.1409
164 E A -1.7716
165 T A -0.3767
166 T A -0.0520
167 T A -0.0870
168 P A -0.1084
169 S A -0.5529
170 K A -1.8348
171 Q A -1.0141
172 S A -0.4942
173 N A -1.1143
174 N A -1.4732
175 K A -0.4858
176 Y A -0.0843
177 A A 0.0381
178 A A 0.0000
179 S A 0.0704
180 S A 0.0000
181 Y A 0.4505
182 L A 0.0000
183 S A -0.2078
184 L A 0.1430
185 T A 0.0013
186 P A -0.3822
187 E A -1.9660
188 Q A -1.1059
189 W A 0.0000
190 K A -1.7397
191 S A -0.6782
192 H A -0.7773
193 R A -1.9176
194 S A 0.0000
195 Y A 0.0000
196 S A -0.0305
197 C A 0.0000
198 Q A -0.4016
199 V A 0.0000
200 T A -0.0330
201 H A 0.0000
202 E A -0.8935
203 G A -0.6517
204 S A -0.2907
205 T A -0.0151
206 V A 0.0655
207 E A -1.9574
208 K A -1.3916
209 T A -0.2587
210 V A 0.0000
211 A A 0.0013
212 P A -0.0488
213 T A -0.4081
214 E A -1.7036
215 C A 0.3728
216 S A -0.0837
Download PDB file
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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 -0.3406 2.6667 View CSV PDB
4.5 -0.3594 2.6667 View CSV PDB
5.0 -0.3835 2.6667 View CSV PDB
5.5 -0.4077 2.6667 View CSV PDB
6.0 -0.4254 2.6667 View CSV PDB
6.5 -0.4311 2.6667 View CSV PDB
7.0 -0.4245 2.6667 View CSV PDB
7.5 -0.4098 2.6667 View CSV PDB
8.0 -0.3907 2.6667 View CSV PDB
8.5 -0.369 2.6667 View CSV PDB
9.0 -0.3451 2.6667 View CSV PDB