Project name: 568c625ae8a7958 [mutate: IA55A]

Status: done

Started: 2026-03-26 03:36:24
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGGSFSRLAFSWVRQAPGQGLEWMGGIIPIIGTADYAQKFQGRVTITADESTNTAYMELSSLRSEDTAVYYCARDLSSGYSDALDIWGQGSVITVSSASTKGPEVQLVESGGGVVQPGRSLRLSCTASGFAFGDYAMSWVRQAPGKGLEWVGFIRSKTYGATTEYAASVKGRFAISRDDSKGIAYLQMNSLRAEDTAVYYCARGITGYAGYDYWGQGTLVTVSS
B: SYELTQPLSVSVSPGQTSTITCSGEALGDRYASWYQQRPGQSPILVIYQDTKRPSGIPERFSGSSSRGTATLTISGTQATDEADYYCQTWDRSTGVFGTGTKVTVLRTVAAPSVFIFPPDIQMTQSPSTLSASVGDRVTITCRASYSVSPWLAWYQQKPGKAPKLLIYAASSLQRGVPSRFSGSGSGTEFTLTISSLQAEDVAVYYCQQSYSAPLTFGGGTKVEIK
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues IA55A
Energy difference between WT (input) and mutated protein (by FoldX) 0.738477 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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e153787324ab70b/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues

Minimal score value
-2.7739
Maximal score value
3.7148
Average score
-0.4948
Total score value
-234.5159

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 -1.5176
2 V A -1.0946
3 Q A -1.0919
4 L A 0.0000
5 V A 0.4346
6 Q A 0.0000
7 S A -0.5769
8 G A -0.6660
9 A A -0.4087
10 E A -0.9833
11 V A -0.2301
12 K A -1.2954
13 K A -2.0196
14 P A -1.4611
15 G A -1.2044
16 S A -1.0881
17 S A -1.2850
18 V A 0.0000
19 K A -2.1420
20 V A 0.0000
21 S A -0.5070
22 C A 0.0000
23 K A -0.6385
24 A A 0.0000
25 S A -0.9315
26 G A -1.2967
27 G A -1.2555
28 S A -0.9522
29 F A 0.0000
30 S A -0.8355
31 R A -1.3924
32 L A 0.0000
33 A A 0.0000
34 F A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A 0.0000
40 A A 0.0000
41 P A 0.0000
42 G A -0.3346
43 Q A -0.6070
44 G A -0.5446
45 L A 0.0000
46 E A -0.7132
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 G A 0.0000
51 I A 0.0000
52 I A 0.1396
53 P A 0.0000
54 I A 1.1251
55 A A 0.5881 mutated: IA55A
56 G A -0.0661
57 T A -0.0460
58 A A -0.3313
59 D A -0.8082
60 Y A -1.0622
61 A A -1.4598
62 Q A -2.4834
63 K A -2.6758
64 F A 0.0000
65 Q A -2.4715
66 G A -1.6567
67 R A -1.4642
68 V A 0.0000
69 T A -0.9293
70 I A 0.0000
71 T A -0.4526
72 A A -0.6057
73 D A -1.4253
74 E A -1.6200
75 S A -1.2009
76 T A -1.0975
77 N A -1.5505
78 T A 0.0000
79 A A 0.0000
80 Y A -0.6144
81 M A 0.0000
82 E A -1.6056
83 L A 0.0000
84 S A -1.0136
85 S A -0.9021
86 L A 0.0000
87 R A -0.9229
88 S A 0.0000
89 E A 0.0000
90 D A 0.0000
91 T A 0.0000
92 A A 0.0000
93 V A 0.0000
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.0985
99 D A 0.0000
100 L A 0.4009
101 S A -0.3121
102 S A -0.5546
103 G A -0.3880
104 Y A -0.4514
105 S A -0.4938
106 D A -0.0734
107 A A 0.0000
108 L A 0.0000
109 D A 0.0643
110 I A 0.0518
111 W A 0.0000
112 G A 0.0000
113 Q A -1.2308
114 G A -0.6534
115 S A 0.0000
116 V A -0.0496
117 I A 0.0000
118 T A 0.0000
119 V A 0.0000
120 S A 0.0000
121 S A -0.9686
122 A A -1.1704
123 S A -1.3179
124 T A -1.6702
125 K A -2.3327
126 G A -1.8546
127 P A -1.8143
128 E A -2.4389
129 V A -1.0043
130 Q A -0.8924
131 L A 0.0000
132 V A 0.4832
133 E A 0.0000
134 S A -0.4236
135 G A -0.8289
136 G A 0.0807
137 G A 0.8934
138 V A 1.6429
139 V A -0.2904
140 Q A -1.6990
141 P A -2.0257
142 G A -2.1885
143 R A -2.7739
144 S A -2.1058
145 L A -1.3885
146 R A -2.0712
147 L A 0.0000
148 S A -0.4645
149 C A 0.0000
150 T A -0.0904
151 A A -0.1967
152 S A -0.6525
153 G A -0.9561
154 F A -0.3410
155 A A -0.0888
156 F A 0.0000
157 G A -1.1727
158 D A -1.0058
159 Y A 0.0000
160 A A 0.0000
161 M A 0.0000
162 S A 0.0000
163 W A 0.0000
164 V A 0.0000
165 R A 0.0000
166 Q A -0.6568
167 A A -1.0490
168 P A -0.8467
169 G A -1.4526
170 K A -2.2734
171 G A -1.3818
172 L A 0.0000
173 E A -0.9737
174 W A 0.0000
175 V A 0.0000
176 G A 0.0000
177 F A 0.0000
178 I A 0.0000
179 R A 0.0000
180 S A 0.0000
181 K A -2.0567
182 T A -1.2714
183 Y A -0.8847
184 G A -1.0365
185 A A -0.9572
186 T A -0.5862
187 T A -0.3594
188 E A -0.7520
189 Y A -0.7189
190 A A 0.0000
191 A A -0.6219
192 S A -0.9048
193 V A 0.0000
194 K A -2.0235
195 G A -1.4638
196 R A -1.2708
197 F A 0.0000
198 A A -0.8463
199 I A 0.0000
200 S A -0.3588
201 R A -0.9913
202 D A -1.2842
203 D A -1.6270
204 S A -1.3769
205 K A -2.0564
206 G A -1.1325
207 I A -0.5569
208 A A 0.0000
209 Y A -0.5338
210 L A 0.0000
211 Q A -1.2140
212 M A 0.0000
213 N A -1.9058
214 S A -1.7963
215 L A 0.0000
216 R A -2.5113
217 A A -1.6833
218 E A -2.2304
219 D A 0.0000
220 T A -0.3627
221 A A 0.0000
222 V A 0.6663
223 Y A 0.0000
224 Y A 0.0000
225 C A 0.0000
226 A A 0.0000
227 R A 0.0000
228 G A 0.0000
229 I A 0.0000
230 T A 0.0000
231 G A 0.0000
232 Y A 0.0000
233 A A 0.0000
234 G A 0.0000
235 Y A 0.0000
236 D A -0.2466
237 Y A 0.2121
238 W A -0.2090
239 G A 0.0000
240 Q A -1.2256
241 G A 0.0000
242 T A 0.3992
243 L A 1.3801
244 V A 0.0000
245 T A 0.4202
246 V A 0.0000
247 S A -0.5957
248 S A -0.6316
1 S B -0.5279
2 Y B -0.2223
3 E B -1.7268
4 L B 0.0000
5 T B -0.5588
6 Q B 0.0000
7 P B 0.6050
8 L B 1.6377
9 S B 1.2329
10 V B 0.9687
11 S B 0.9553
12 V B 0.0000
13 S B -1.0566
14 P B -1.3305
15 G B -1.3508
16 Q B -1.5845
17 T B -0.9562
18 S B 0.0000
19 T B -0.0924
20 I B 0.0000
21 T B -0.1661
22 C B 0.0000
23 S B -1.1271
24 G B -1.4217
25 E B -2.3052
26 A B 0.0000
27 L B 0.0000
28 G B -2.2017
29 D B -2.6220
30 R B -1.3933
31 Y B 0.2245
32 A B 0.0000
33 S B 0.0000
34 W B 0.0000
35 Y B 0.0000
36 Q B 0.0000
37 Q B 0.0000
38 R B -1.3194
39 P B -1.0605
40 G B -1.2484
41 Q B -1.6795
42 S B -0.8765
43 P B 0.0000
44 I B 0.8742
45 L B 0.0000
46 V B 0.0000
47 I B 0.0000
48 Y B -0.5492
49 Q B -0.5618
50 D B -0.6069
51 T B -1.0735
52 K B -2.0900
53 R B -2.1553
54 P B -0.9368
55 S B -0.7903
56 G B -0.8521
57 I B -0.6925
58 P B -1.3047
59 E B -2.2535
60 R B -1.4217
61 F B 0.0000
62 S B -1.1242
63 G B -0.7658
64 S B -0.5126
65 S B -0.9775
66 S B -1.5174
67 R B -2.4102
68 G B -2.0777
69 T B -1.3305
70 A B 0.0000
71 T B -0.2625
72 L B 0.0000
73 T B -0.2441
74 I B 0.0000
75 S B -1.1256
76 G B -1.2922
77 T B 0.0000
78 Q B -1.2554
79 A B -0.8133
80 T B -0.5210
81 D B 0.0000
82 E B -0.6011
83 A B 0.0000
84 D B -0.4730
85 Y B 0.0000
86 Y B 0.0000
87 C B 0.0000
88 Q B 0.0000
89 T B 0.0000
90 W B 0.0000
91 D B 0.0000
92 R B -1.9755
93 S B -1.0836
94 T B -0.8301
95 G B 0.0000
96 V B 0.0000
97 F B 0.0000
98 G B 0.0000
99 T B -0.4564
100 G B 0.0190
101 T B 0.0000
102 K B 0.0615
103 V B 0.0000
104 T B 0.0000
105 V B 0.0000
106 L B -0.2002
107 R B -1.1983
108 T B -0.0660
109 V B 1.1961
110 A B 0.5777
111 A B 0.4099
112 P B 0.5121
113 S B 1.3964
114 V B 2.9615
115 F B 3.1994
116 I B 3.7148
117 F B 3.0992
118 P B 1.3961
119 P B 0.3716
120 D B -0.6728
121 I B 0.0000
122 Q B -1.5578
123 M B 0.0000
124 T B -1.0332
125 Q B -0.6858
126 S B -0.5035
127 P B -0.3866
128 S B -0.5083
129 T B -0.5295
130 L B -0.4891
131 S B -0.8401
132 A B 0.0000
133 S B -0.6123
134 V B 0.1273
135 G B -0.7304
136 D B -1.5876
137 R B -2.2861
138 V B 0.0000
139 T B -0.5922
140 I B 0.0000
141 T B -0.7456
142 C B 0.0000
143 R B -1.7281
144 A B 0.0000
145 S B -0.9646
146 Y B -0.6331
147 S B -0.8190
148 V B 0.0000
149 S B -0.7060
150 P B -0.3239
151 W B 0.0000
152 L B 0.0000
153 A B 0.0000
154 W B 0.0000
155 Y B 0.0000
156 Q B 0.0000
157 Q B 0.0000
158 K B -1.4891
159 P B -1.0805
160 G B -1.6620
161 K B -2.5455
162 A B -1.5391
163 P B 0.0000
164 K B -1.2975
165 L B 0.0000
166 L B 0.0000
167 I B 0.0000
168 Y B 0.0000
169 A B -0.0183
170 A B 0.0000
171 S B -0.3775
172 S B -0.1084
173 L B -0.2943
174 Q B -1.0104
175 R B -1.6748
176 G B -1.1854
177 V B 0.0000
178 P B -0.6649
179 S B -0.6655
180 R B -0.8600
181 F B 0.0000
182 S B -0.4100
183 G B -0.3570
184 S B -0.8321
185 G B -1.2818
186 S B -1.2143
187 G B -1.1622
188 T B -1.3437
189 E B -2.3416
190 F B 0.0000
191 T B -0.8112
192 L B 0.0000
193 T B -0.6106
194 I B 0.0000
195 S B -1.3409
196 S B -1.1558
197 L B 0.0000
198 Q B -0.6666
199 A B -0.6001
200 E B -1.6136
201 D B 0.0000
202 V B -0.4274
203 A B 0.0000
204 V B -0.1152
205 Y B 0.0000
206 Y B 0.0000
207 C B 0.0000
208 Q B 0.0000
209 Q B 0.0000
210 S B 0.0000
211 Y B -0.0451
212 S B -0.2614
213 A B -0.3161
214 P B -0.2599
215 L B 0.0000
216 T B -0.4914
217 F B -0.3506
218 G B 0.0000
219 G B -1.0655
220 G B -0.6505
221 T B 0.0000
222 K B -0.7111
223 V B 0.0000
224 E B -0.8654
225 I B -0.6387
226 K B -1.4689
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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 -0.5063 5.9227 View CSV PDB
4.5 -0.5339 5.9023 View CSV PDB
5.0 -0.5668 5.88 View CSV PDB
5.5 -0.5984 5.8574 View CSV PDB
6.0 -0.6207 5.8358 View CSV PDB
6.5 -0.6276 5.8326 View CSV PDB
7.0 -0.6184 5.8326 View CSV PDB
7.5 -0.5987 5.8326 View CSV PDB
8.0 -0.5735 5.8326 View CSV PDB
8.5 -0.545 5.8326 View CSV PDB
9.0 -0.5138 5.8326 View CSV PDB